- candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=1.0 structure=0.4 smooth=1.0 volume=0.01 rsupport=0.5 tsupport=0.75 qu ality=0.2 violation=0.6 Peak 2 (11.10, 11.10, 134.86 ppm): 1 diagonal assignment: * HE1 TRP 49 - HE1 TRP 49 (1.00) kept Peak 3 (8.71, 8.71, 131.46 ppm): 1 diagonal assignment: * HN ALA 20 - HN ALA 20 (1.00) kept Peak 4 (8.93, 8.93, 131.32 ppm): 1 diagonal assignment: * HN ILE 19 - HN ILE 19 (1.00) kept Peak 5 (10.20, 10.20, 129.00 ppm): 1 diagonal assignment: * HE1 TRP 27 - HE1 TRP 27 (1.00) kept Peak 6 (8.53, 8.53, 128.95 ppm): 1 diagonal assignment: * HN VAL 75 - HN VAL 75 (1.00) kept Peak 7 (9.14, 9.14, 128.89 ppm): 1 diagonal assignment: * HN VAL 108 - HN VAL 108 (1.00) kept Peak 8 (9.10, 9.10, 128.88 ppm): 1 diagonal assignment: * HN ASP- 76 - HN ASP- 76 (1.00) kept Peak 9 (7.45, 7.45, 128.80 ppm): 1 diagonal assignment: * HN ALA 124 - HN ALA 124 (1.00) kept Peak 10 (10.56, 10.56, 128.74 ppm): 1 diagonal assignment: * HE1 TRP 87 - HE1 TRP 87 (1.00) kept Peak 11 (9.38, 9.38, 128.74 ppm): 1 diagonal assignment: * HN LEU 104 - HN LEU 104 (1.00) kept Peak 12 (8.15, 8.15, 128.27 ppm): 1 diagonal assignment: * HN LEU 71 - HN LEU 71 (1.00) kept Peak 13 (9.02, 9.02, 128.16 ppm): 1 diagonal assignment: * HN VAL 41 - HN VAL 41 (1.00) kept Peak 14 (8.88, 8.88, 128.13 ppm): 1 diagonal assignment: * HN LEU 40 - HN LEU 40 (1.00) kept Peak 15 (10.11, 10.11, 128.03 ppm): 1 diagonal assignment: * HN GLU- 100 - HN GLU- 100 (1.00) kept Peak 16 (9.36, 9.36, 127.59 ppm): 1 diagonal assignment: * HN PHE 72 - HN PHE 72 (1.00) kept Peak 17 (8.62, 8.62, 127.39 ppm): 1 diagonal assignment: * HN GLN 90 - HN GLN 90 (1.00) kept Peak 18 (7.41, 7.41, 127.14 ppm): 1 diagonal assignment: * HN ALA 57 - HN ALA 57 (1.00) kept Peak 19 (8.95, 8.95, 126.35 ppm): 1 diagonal assignment: * HN VAL 42 - HN VAL 42 (1.00) kept Peak 20 (9.16, 9.16, 125.94 ppm): 1 diagonal assignment: * HN VAL 43 - HN VAL 43 (1.00) kept Peak 21 (8.74, 8.74, 125.75 ppm): 1 diagonal assignment: * HN PHE 45 - HN PHE 45 (1.00) kept Peak 22 (7.58, 7.58, 125.75 ppm): 1 diagonal assignment: * HN LYS+ 111 - HN LYS+ 111 (1.00) kept Peak 23 (9.69, 9.69, 125.68 ppm): 1 diagonal assignment: * HN LEU 98 - HN LEU 98 (1.00) kept Peak 24 (9.57, 9.57, 125.50 ppm): 1 diagonal assignment: * HN VAL 107 - HN VAL 107 (1.00) kept Peak 25 (9.87, 9.87, 125.46 ppm): 1 diagonal assignment: * HN PHE 95 - HN PHE 95 (1.00) kept Peak 26 (8.37, 8.37, 125.10 ppm): 1 diagonal assignment: * HN ALA 12 - HN ALA 12 (0.72) kept Peak 27 (7.98, 7.98, 124.64 ppm): 1 diagonal assignment: * HN VAL 70 - HN VAL 70 (1.00) kept Peak 28 (8.31, 8.31, 124.24 ppm): 1 diagonal assignment: * HN ASP- 86 - HN ASP- 86 (1.00) kept Peak 29 (8.49, 8.49, 124.18 ppm): 1 diagonal assignment: * HN LYS+ 112 - HN LYS+ 112 (1.00) kept Peak 30 (8.39, 8.39, 124.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 31 (8.40, 8.40, 123.79 ppm): 1 diagonal assignment: * HN PHE 97 - HN PHE 97 (1.00) kept Peak 32 (6.59, 6.59, 123.60 ppm): 1 diagonal assignment: * HN VAL 83 - HN VAL 83 (0.75) kept Peak 33 (9.32, 9.32, 123.66 ppm): 1 diagonal assignment: * HN MET 96 - HN MET 96 (0.89) kept Peak 34 (8.78, 8.78, 123.55 ppm): 1 diagonal assignment: * HN ASP- 44 - HN ASP- 44 (1.00) kept Peak 35 (9.21, 9.21, 123.27 ppm): 1 diagonal assignment: * HN VAL 24 - HN VAL 24 (1.00) kept Peak 36 (7.73, 7.73, 123.24 ppm): 2 diagonal assignments: * HN TRP 27 - HN TRP 27 (1.00) kept HN ALA 91 - HN ALA 91 (0.10) kept Peak 37 (8.40, 8.40, 122.87 ppm): 1 diagonal assignment: * HN LEU 115 - HN LEU 115 (1.00) kept Peak 38 (7.72, 7.72, 122.85 ppm): 2 diagonal assignments: * HN ALA 91 - HN ALA 91 (1.00) kept HN TRP 27 - HN TRP 27 (0.10) kept Peak 39 (8.32, 8.32, 122.30 ppm): 1 diagonal assignment: * HN GLU- 14 - HN GLU- 14 (0.70) kept Peak 40 (8.48, 8.48, 122.27 ppm): 1 diagonal assignment: * HN MET 11 - HN MET 11 (1.00) kept Peak 41 (8.75, 8.75, 122.21 ppm): 1 diagonal assignment: * HN ALA 110 - HN ALA 110 (1.00) kept Peak 42 (8.62, 8.62, 122.05 ppm): 1 diagonal assignment: * HN ILE 103 - HN ILE 103 (1.00) kept Peak 43 (8.16, 8.16, 121.97 ppm): 1 diagonal assignment: * HN GLU- 114 - HN GLU- 114 (1.00) kept Peak 44 (6.60, 6.60, 121.96 ppm): 1 diagonal assignment: * HN CYS 50 - HN CYS 50 (1.00) kept Peak 45 (7.29, 7.29, 121.74 ppm): 1 diagonal assignment: * HN LYS+ 81 - HN LYS+ 81 (1.00) kept Peak 46 (8.02, 8.02, 121.50 ppm): 1 diagonal assignment: * HN GLU- 79 - HN GLU- 79 (0.61) kept Peak 47 (7.82, 7.82, 121.71 ppm): 1 diagonal assignment: * HN ALA 88 - HN ALA 88 (1.00) kept Peak 48 (8.08, 8.08, 121.56 ppm): 2 diagonal assignments: * HN ALA 34 - HN ALA 34 (1.00) kept HN LEU 80 - HN LEU 80 (0.89) kept Peak 49 (7.46, 7.46, 121.46 ppm): 1 diagonal assignment: * HN LEU 123 - HN LEU 123 (1.00) kept Peak 50 (7.92, 7.92, 121.27 ppm): 2 diagonal assignments: * HN ILE 119 - HN ILE 119 (1.00) kept HN CYS 21 - HN CYS 21 (0.23) kept Peak 51 (8.48, 8.48, 121.30 ppm): 1 diagonal assignment: * HN LYS+ 74 - HN LYS+ 74 (0.71) kept Peak 52 (8.29, 8.29, 121.00 ppm): 1 diagonal assignment: * HN GLU- 29 - HN GLU- 29 (1.00) kept Peak 53 (7.93, 7.93, 121.01 ppm): 2 diagonal assignments: * HN CYS 21 - HN CYS 21 (1.00) kept HN ILE 119 - HN ILE 119 (0.23) kept Peak 54 (8.17, 8.17, 120.70 ppm): 2 diagonal assignments: HN PHE 60 - HN PHE 60 (0.22) kept * HN THR 118 - HN THR 118 (0.16) kept Peak 55 (7.86, 7.86, 120.86 ppm): 1 diagonal assignment: * HN ASP- 62 - HN ASP- 62 (0.86) kept Peak 56 (7.59, 7.59, 120.97 ppm): 1 diagonal assignment: * HN LEU 63 - HN LEU 63 (1.00) kept Peak 57 (7.01, 7.01, 120.97 ppm): 1 diagonal assignment: * HN ALA 47 - HN ALA 47 (1.00) kept Peak 58 (7.76, 7.76, 120.90 ppm): 1 diagonal assignment: * HN LYS+ 102 - HN LYS+ 102 (1.00) kept Peak 59 (9.10, 9.10, 120.75 ppm): 1 diagonal assignment: * HN HIS 22 - HN HIS 22 (1.00) kept Peak 60 (8.95, 8.95, 120.59 ppm): 1 diagonal assignment: * HN LEU 73 - HN LEU 73 (1.00) kept Peak 61 (7.95, 7.95, 120.58 ppm): 1 diagonal assignment: * HN LYS+ 33 - HN LYS+ 33 (1.00) kept Peak 62 (8.36, 8.36, 120.50 ppm): 1 diagonal assignment: * HN ASN 35 - HN ASN 35 (1.00) kept Peak 63 (8.78, 8.78, 120.28 ppm): 1 diagonal assignment: * HN GLU- 25 - HN GLU- 25 (1.00) kept Peak 64 (7.58, 7.58, 119.96 ppm): 1 diagonal assignment: * HN ALA 84 - HN ALA 84 (1.00) kept Peak 65 (7.34, 7.34, 119.88 ppm): 2 diagonal assignments: * HN LEU 67 - HN LEU 67 (1.00) kept HE3 TRP 27 - HE3 TRP 27 (0.03) kept Peak 66 (9.44, 9.44, 119.76 ppm): 1 diagonal assignment: * HN SER 48 - HN SER 48 (1.00) kept Peak 67 (8.06, 8.06, 119.69 ppm): 1 diagonal assignment: * HN GLN 32 - HN GLN 32 (1.00) kept Peak 68 (7.25, 7.25, 119.50 ppm): 1 diagonal assignment: * HN PHE 59 - HN PHE 59 (0.77) kept Peak 69 (7.76, 7.76, 119.36 ppm): 1 diagonal assignment: * HN GLU- 36 - HN GLU- 36 (1.00) kept Peak 70 (8.52, 8.52, 119.25 ppm): 1 diagonal assignment: * HN ASP- 78 - HN ASP- 78 (1.00) kept Peak 71 (9.27, 9.27, 119.07 ppm): 1 diagonal assignment: * HN THR 77 - HN THR 77 (1.00) kept Peak 72 (7.84, 7.84, 118.81 ppm): 2 diagonal assignments: * HN PHE 55 - HN PHE 55 (0.79) kept HN LEU 31 - HN LEU 31 (0.39) kept Peak 73 (7.91, 7.91, 118.70 ppm): 1 diagonal assignment: * HN ILE 89 - HN ILE 89 (1.00) kept Peak 74 (7.43, 7.43, 118.69 ppm): 1 diagonal assignment: * HN ALA 120 - HN ALA 120 (0.85) kept Peak 75 (8.46, 8.46, 118.59 ppm): 1 diagonal assignment: * HN MET 92 - HN MET 92 (1.00) kept Peak 76 (8.31, 8.31, 118.54 ppm): 2 diagonal assignments: * HN GLN 30 - HN GLN 30 (1.00) kept HN LYS+ 99 - HN LYS+ 99 (0.02) kept Peak 77 (6.46, 6.46, 118.53 ppm): 1 diagonal assignment: * HN ALA 64 - HN ALA 64 (1.00) kept Peak 78 (8.97, 8.97, 118.18 ppm): 1 diagonal assignment: * HN LYS+ 106 - HN LYS+ 106 (1.00) kept Peak 79 (8.33, 8.33, 118.17 ppm): 2 diagonal assignments: * HN LYS+ 99 - HN LYS+ 99 (1.00) kept HN GLN 30 - HN GLN 30 (0.02) kept Peak 80 (7.69, 7.69, 117.92 ppm): 1 diagonal assignment: * HN TRP 87 - HN TRP 87 (1.00) kept Peak 82 (7.88, 7.88, 117.58 ppm): 1 diagonal assignment: * HN LYS+ 38 - HN LYS+ 38 (1.00) kept Peak 83 (7.27, 7.27, 117.25 ppm): 1 diagonal assignment: * HN LYS+ 66 - HN LYS+ 66 (1.00) kept Peak 84 (8.46, 8.46, 117.19 ppm): 1 diagonal assignment: * HN THR 46 - HN THR 46 (1.00) kept Peak 85 (7.72, 7.72, 117.18 ppm): 1 diagonal assignment: * HN ALA 61 - HN ALA 61 (1.00) kept Peak 86 (8.17, 8.17, 116.99 ppm): 1 diagonal assignment: * HN GLN 116 - HN GLN 116 (1.00) kept Peak 87 (6.63, 6.63, 116.57 ppm): 1 diagonal assignment: * HN TRP 49 - HN TRP 49 (1.00) kept Peak 88 (7.51, 7.51, 116.39 ppm): 1 diagonal assignment: * HN LYS+ 121 - HN LYS+ 121 (0.80) kept Peak 89 (8.12, 8.12, 116.43 ppm): 1 diagonal assignment: * HN THR 26 - HN THR 26 (1.00) kept Peak 90 (7.80, 7.80, 116.22 ppm): 1 diagonal assignment: * HN ASP- 105 - HN ASP- 105 (1.00) kept Peak 91 (7.69, 7.69, 115.83 ppm): 1 diagonal assignment: * HN GLN 17 - HN GLN 17 (1.00) kept Peak 92 (8.80, 8.80, 115.33 ppm): 1 diagonal assignment: * HN ASN 28 - HN ASN 28 (1.00) kept Peak 93 (8.03, 8.03, 115.19 ppm): 1 diagonal assignment: * HN THR 94 - HN THR 94 (1.00) kept Peak 94 (8.66, 8.66, 115.11 ppm): 1 diagonal assignment: * HN SER 117 - HN SER 117 (1.00) kept Peak 95 (7.59, 7.59, 115.08 ppm): 2 diagonal assignments: * HN ILE 56 - HN ILE 56 (1.00) kept HZ2 TRP 87 - HZ2 TRP 87 (0.01) kept Peak 96 (8.60, 8.60, 114.88 ppm): 1 diagonal assignment: * HN GLY 109 - HN GLY 109 (0.75) kept Peak 97 (6.90, 6.90, 114.80 ppm): 1 diagonal assignment: * HN LYS+ 65 - HN LYS+ 65 (0.69) kept Peak 98 (8.82, 8.82, 114.58 ppm): 1 diagonal assignment: * HN ASN 69 - HN ASN 69 (1.00) kept Peak 99 (8.24, 8.24, 114.58 ppm): 1 diagonal assignment: * HN SER 13 - HN SER 13 (1.00) kept Peak 100 (7.75, 7.75, 114.55 ppm): 1 diagonal assignment: * HN THR 39 - HN THR 39 (1.00) kept Peak 101 (8.64, 8.64, 114.33 ppm): 1 diagonal assignment: * HN SER 82 - HN SER 82 (1.00) kept Peak 102 (7.24, 7.24, 114.00 ppm): 1 diagonal assignment: * HN HIS 122 - HN HIS 122 (0.31) kept Peak 103 (7.68, 7.68, 113.30 ppm): 1 diagonal assignment: * HD21 ASN 69 - HD21 ASN 69 (0.56) kept Peak 104 (6.66, 6.66, 113.30 ppm): 1 diagonal assignment: * HD22 ASN 69 - HD22 ASN 69 (0.56) kept Peak 105 (7.45, 7.45, 112.50 ppm): 1 diagonal assignment: * HE21 GLN 17 - HE21 GLN 17 (0.71) kept Peak 106 (6.81, 6.81, 112.50 ppm): 2 diagonal assignments: * HE22 GLN 17 - HE22 GLN 17 (0.71) kept HE22 GLN 32 - HE22 GLN 32 (0.31) kept Peak 107 (7.57, 7.57, 112.27 ppm): 1 diagonal assignment: * HE21 GLN 32 - HE21 GLN 32 (1.00) kept Peak 108 (6.80, 6.80, 112.28 ppm): 3 diagonal assignments: * HE22 GLN 32 - HE22 GLN 32 (1.00) kept HE22 GLN 90 - HE22 GLN 90 (0.37) kept HE22 GLN 17 - HE22 GLN 17 (0.09) kept Peak 109 (7.91, 7.91, 112.05 ppm): 1 diagonal assignment: * HN SER 37 - HN SER 37 (1.00) kept Peak 110 (7.39, 7.39, 112.01 ppm): 1 diagonal assignment: * HE21 GLN 90 - HE21 GLN 90 (1.00) kept Peak 111 (6.80, 6.80, 112.00 ppm): 2 diagonal assignments: * HE22 GLN 90 - HE22 GLN 90 (1.00) kept HE22 GLN 32 - HE22 GLN 32 (0.38) kept Peak 112 (7.61, 7.61, 111.81 ppm): 1 diagonal assignment: * HD21 ASN 28 - HD21 ASN 28 (1.00) kept Peak 113 (6.97, 6.97, 111.81 ppm): 1 diagonal assignment: * HD22 ASN 28 - HD22 ASN 28 (1.00) kept Peak 114 (7.18, 7.18, 111.61 ppm): 1 diagonal assignment: * HE21 GLN 30 - HE21 GLN 30 (1.00) kept Peak 115 (8.05, 8.05, 111.48 ppm): 1 diagonal assignment: * HN SER 85 - HN SER 85 (1.00) kept Peak 116 (7.41, 7.41, 111.00 ppm): 1 diagonal assignment: * HE21 GLN 116 - HE21 GLN 116 (1.00) kept Peak 117 (6.83, 6.83, 111.00 ppm): 1 diagonal assignment: * HE22 GLN 116 - HE22 GLN 116 (1.00) kept Peak 118 (8.66, 8.66, 110.73 ppm): 1 diagonal assignment: * HN GLY 16 - HN GLY 16 (0.96) kept Peak 119 (8.09, 8.09, 110.83 ppm): 1 diagonal assignment: * HN CYS 53 - HN CYS 53 (1.00) kept Peak 120 (7.37, 7.37, 110.13 ppm): 1 diagonal assignment: * HD21 ASN 35 - HD21 ASN 35 (1.00) kept Peak 121 (6.53, 6.53, 110.12 ppm): 1 diagonal assignment: * HD22 ASN 35 - HD22 ASN 35 (1.00) kept Peak 122 (7.33, 7.33, 104.59 ppm): 1 diagonal assignment: * HN THR 23 - HN THR 23 (1.00) kept Peak 123 (8.85, 8.85, 104.25 ppm): 1 diagonal assignment: * HN GLY 101 - HN GLY 101 (1.00) kept Peak 124 (6.64, 6.64, 111.61 ppm): 1 diagonal assignment: * HE22 GLN 30 - HE22 GLN 30 (1.00) kept Peak 125 (8.18, 8.18, 120.93 ppm): 3 diagonal assignments: * HN PHE 60 - HN PHE 60 (0.98) kept HN THR 118 - HN THR 118 (0.77) kept HN GLU- 15 - HN GLU- 15 (0.16) kept Peak 126 (7.87, 7.87, 121.30 ppm): 2 diagonal assignments: * HN ARG+ 54 - HN ARG+ 54 (0.89) kept HN ASP- 62 - HN ASP- 62 (0.11) kept Peak 127 (8.09, 8.09, 121.65 ppm): 2 diagonal assignments: * HN LEU 80 - HN LEU 80 (0.89) kept HN ALA 34 - HN ALA 34 (0.68) kept Peak 129 (7.85, 7.85, 118.81 ppm): 2 diagonal assignments: * HN LEU 31 - HN LEU 31 (0.93) kept HN PHE 55 - HN PHE 55 (0.26) kept Peak 130 (8.27, 8.27, 122.56 ppm): 1 diagonal assignment: * HN VAL 18 - HN VAL 18 (0.93) kept Peak 131 (8.20, 8.20, 120.98 ppm): 3 diagonal assignments: * HN GLU- 15 - HN GLU- 15 (1.00) kept HN PHE 60 - HN PHE 60 (0.23) kept HN THR 118 - HN THR 118 (0.07) kept Peak 134 (9.57, 9.57, 121.38 ppm): 1 diagonal assignment: * HN GLY 51 - HN GLY 51 (1.00) kept Peak 268 (8.43, 8.43, 117.70 ppm): 1 diagonal assignment: * HN ASP- 113 - HN ASP- 113 (0.85) kept Peak 269 (4.29, 8.48, 122.27 ppm): 12 chemical-shift based assignments, quality = 0.943, support = 3.36, residual support = 43.9: O HA MET 11 - HN MET 11 2.81 +/- 0.15 96.897% * 66.2055% (0.95 3.38 44.37) = 98.524% kept HA ALA 12 - HN MET 11 5.11 +/- 0.40 3.064% * 31.3641% (0.73 2.09 12.37) = 1.476% kept HA GLU- 14 - HN MET 11 10.95 +/- 1.15 0.037% * 0.2511% (0.61 0.02 0.02) = 0.000% HA THR 39 - HN MET 11 20.63 +/- 3.38 0.001% * 0.1278% (0.31 0.02 0.02) = 0.000% HA ASP- 44 - HN MET 11 27.88 +/- 2.93 0.000% * 0.3821% (0.92 0.02 0.02) = 0.000% HA ILE 103 - HN MET 11 29.88 +/- 2.89 0.000% * 0.3163% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HN MET 11 31.30 +/- 4.38 0.000% * 0.1554% (0.38 0.02 0.02) = 0.000% HB THR 77 - HN MET 11 34.10 +/- 4.02 0.000% * 0.3591% (0.87 0.02 0.02) = 0.000% HA ASP- 86 - HN MET 11 34.80 +/- 3.70 0.000% * 0.2843% (0.69 0.02 0.02) = 0.000% HA SER 85 - HN MET 11 36.58 +/- 3.75 0.000% * 0.3591% (0.87 0.02 0.02) = 0.000% HA LEU 104 - HN MET 11 31.86 +/- 2.90 0.000% * 0.1032% (0.25 0.02 0.02) = 0.000% HA1 GLY 51 - HN MET 11 38.14 +/- 4.06 0.000% * 0.0922% (0.22 0.02 0.02) = 0.000% Distance limit 3.09 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 = 0.519, support = 2.93, residual support = 12.3: O HA ALA 12 - HN ALA 12 2.76 +/- 0.19 39.906% * 58.9226% (0.71 2.38 12.16) = 50.126% kept O HA MET 11 - HN ALA 12 2.57 +/- 0.10 59.944% * 39.0276% (0.32 3.48 12.37) = 49.872% kept HA GLU- 14 - HN ALA 12 7.71 +/- 1.00 0.150% * 0.4986% (0.72 0.02 0.02) = 0.002% HA ASP- 44 - HN ALA 12 24.81 +/- 2.23 0.000% * 0.2054% (0.30 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 12 29.12 +/- 2.68 0.000% * 0.3819% (0.55 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 12 32.36 +/- 2.96 0.000% * 0.4986% (0.72 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 12 27.11 +/- 2.70 0.000% * 0.1246% (0.18 0.02 0.02) = 0.000% HB THR 77 - HN ALA 12 31.38 +/- 2.93 0.000% * 0.1704% (0.25 0.02 0.02) = 0.000% HA SER 85 - HN ALA 12 33.99 +/- 2.82 0.000% * 0.1704% (0.25 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 271 (4.33, 8.24, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.137, support = 1.7, residual support = 5.16: O HA ALA 12 - HN SER 13 2.48 +/- 0.21 98.109% * 39.1227% (0.14 1.70 5.13) = 97.434% kept HA GLU- 14 - HN SER 13 4.92 +/- 0.39 1.891% * 53.4546% (0.20 1.59 6.61) = 2.566% kept HA PHE 59 - HN SER 13 24.57 +/- 1.09 0.000% * 1.7859% (0.53 0.02 0.02) = 0.000% HA TRP 87 - HN SER 13 30.38 +/- 1.77 0.000% * 3.3272% (0.98 0.02 0.02) = 0.000% HA LEU 104 - HN SER 13 28.51 +/- 1.71 0.000% * 1.7859% (0.53 0.02 0.02) = 0.000% HA ASP- 86 - HN SER 13 31.25 +/- 1.87 0.000% * 0.5237% (0.15 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 272 (3.87, 8.24, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 2.06, residual support = 7.71: O QB SER 13 - HN SER 13 2.95 +/- 0.27 99.977% * 95.3831% (0.87 2.06 7.71) = 100.000% kept HB3 SER 37 - HN SER 13 15.03 +/- 2.67 0.014% * 1.0475% (0.98 0.02 0.02) = 0.000% HB THR 39 - HN SER 13 15.51 +/- 2.34 0.009% * 0.9584% (0.90 0.02 0.02) = 0.000% HB THR 118 - HN SER 13 29.64 +/- 1.16 0.000% * 0.9584% (0.90 0.02 0.02) = 0.000% HA ILE 89 - HN SER 13 30.73 +/- 1.46 0.000% * 1.0475% (0.98 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 13 29.34 +/- 1.98 0.000% * 0.6050% (0.57 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 273 (4.43, 8.27, 122.56 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 5.47, residual support = 51.1: O HA GLN 17 - HN VAL 18 2.57 +/- 0.06 99.721% * 98.3719% (0.81 5.47 51.09) = 100.000% kept HA GLU- 15 - HN VAL 18 7.15 +/- 0.18 0.221% * 0.1073% (0.24 0.02 0.02) = 0.000% HA VAL 42 - HN VAL 18 11.80 +/- 0.53 0.011% * 0.3973% (0.89 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 18 9.95 +/- 0.39 0.031% * 0.0958% (0.21 0.02 0.02) = 0.000% HA THR 46 - HN VAL 18 13.99 +/- 0.91 0.004% * 0.3289% (0.74 0.02 0.02) = 0.000% HA SER 13 - HN VAL 18 12.85 +/- 1.05 0.009% * 0.1073% (0.24 0.02 0.02) = 0.000% HA SER 37 - HN VAL 18 18.38 +/- 0.85 0.001% * 0.3595% (0.81 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 18 16.10 +/- 0.91 0.002% * 0.1468% (0.33 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 18 20.43 +/- 1.56 0.000% * 0.0852% (0.19 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 274 (4.02, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.362, support = 5.73, residual support = 78.2: O HA VAL 18 - HN VAL 18 2.87 +/- 0.01 99.338% * 96.1821% (0.36 5.73 78.25) = 99.997% kept HA1 GLY 16 - HN VAL 18 6.70 +/- 0.06 0.620% * 0.4009% (0.43 0.02 0.02) = 0.003% HA VAL 70 - HN VAL 18 11.15 +/- 0.50 0.030% * 0.7756% (0.84 0.02 0.02) = 0.000% HB2 SER 37 - HN VAL 18 16.11 +/- 0.92 0.003% * 0.7160% (0.77 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 18 16.89 +/- 0.79 0.003% * 0.7756% (0.84 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 18 16.65 +/- 0.66 0.003% * 0.5062% (0.55 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 18 17.38 +/- 0.47 0.002% * 0.3676% (0.40 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 18 23.28 +/- 0.51 0.000% * 0.2760% (0.30 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 275 (4.41, 8.32, 122.30 ppm): 10 chemical-shift based assignments, quality = 0.672, support = 2.09, residual support = 6.53: O HA SER 13 - HN GLU- 14 2.37 +/- 0.14 98.585% * 48.5214% (0.67 2.09 6.61) = 98.594% kept HA GLU- 15 - HN GLU- 14 4.99 +/- 0.45 1.384% * 49.2622% (0.67 2.12 1.53) = 1.406% kept HA GLN 17 - HN GLU- 14 9.87 +/- 0.78 0.025% * 0.3492% (0.51 0.02 0.02) = 0.000% HA SER 37 - HN GLU- 14 14.77 +/- 2.62 0.003% * 0.3492% (0.51 0.02 0.02) = 0.000% HA LEU 40 - HN GLU- 14 17.35 +/- 1.72 0.001% * 0.4017% (0.58 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 14 20.24 +/- 1.20 0.000% * 0.4549% (0.66 0.02 0.02) = 0.000% HA VAL 42 - HN GLU- 14 17.93 +/- 1.10 0.001% * 0.0952% (0.14 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 14 23.49 +/- 1.23 0.000% * 0.3851% (0.56 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 14 21.73 +/- 1.55 0.000% * 0.1071% (0.16 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 14 24.46 +/- 1.19 0.000% * 0.0742% (0.11 0.02 0.02) = 0.000% Distance limit 3.09 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 = 4.29, residual support = 18.4: HN GLN 17 - HN GLY 16 2.36 +/- 0.09 99.986% * 88.6416% (0.13 4.29 18.38) = 100.000% kept HN ALA 61 - HN GLY 16 12.56 +/- 0.41 0.005% * 3.0259% (0.97 0.02 0.02) = 0.000% HN THR 39 - HN GLY 16 12.21 +/- 1.74 0.009% * 0.4710% (0.15 0.02 0.02) = 0.000% HN TRP 27 - HN GLY 16 17.02 +/- 0.93 0.001% * 2.0971% (0.67 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLY 16 21.31 +/- 1.29 0.000% * 2.8182% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HN GLY 16 25.73 +/- 0.91 0.000% * 2.9463% (0.94 0.02 0.02) = 0.000% Distance limit 4.19 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 = 4.29, residual support = 18.4: T HN GLY 16 - HN GLN 17 2.36 +/- 0.09 100.000% * 99.8536% (1.00 10.00 4.29 18.38) = 100.000% kept HN SER 117 - HN GLN 17 21.81 +/- 0.42 0.000% * 0.0898% (0.90 1.00 0.02 0.02) = 0.000% HN SER 82 - HN GLN 17 24.18 +/- 0.60 0.000% * 0.0567% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 278 (4.42, 8.66, 110.73 ppm): 9 chemical-shift based assignments, quality = 0.499, support = 2.62, residual support = 8.13: O HA GLU- 15 - HN GLY 16 2.57 +/- 0.18 97.659% * 29.9857% (0.47 2.60 7.60) = 95.055% kept HA GLN 17 - HN GLY 16 4.89 +/- 0.09 2.236% * 68.1018% (0.97 2.90 18.38) = 4.944% kept HA SER 13 - HN GLY 16 8.74 +/- 0.53 0.077% * 0.2304% (0.47 0.02 0.02) = 0.001% HA SER 37 - HN GLY 16 13.63 +/- 1.83 0.006% * 0.4691% (0.97 0.02 0.02) = 0.000% HA VAL 42 - HN GLY 16 12.56 +/- 1.18 0.008% * 0.3251% (0.67 0.02 0.02) = 0.000% HA LEU 40 - HN GLY 16 12.57 +/- 1.49 0.009% * 0.1461% (0.30 0.02 0.02) = 0.000% HA PRO 58 - HN GLY 16 14.89 +/- 0.46 0.003% * 0.2122% (0.44 0.02 0.02) = 0.000% HA THR 46 - HN GLY 16 19.49 +/- 0.67 0.001% * 0.4567% (0.94 0.02 0.02) = 0.000% HA PHE 55 - HN GLY 16 21.49 +/- 0.87 0.000% * 0.0730% (0.15 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 279 (4.00, 8.66, 110.73 ppm): 10 chemical-shift based assignments, quality = 0.795, support = 0.0199, residual support = 0.0199: HA VAL 18 - HN GLY 16 6.58 +/- 0.17 62.793% * 12.6997% (0.90 0.02 0.02) = 77.100% kept HA VAL 70 - HN GLY 16 7.59 +/- 1.40 35.463% * 6.1679% (0.44 0.02 0.02) = 21.148% kept HA LYS+ 33 - HN GLY 16 13.35 +/- 1.74 1.068% * 10.5138% (0.75 0.02 0.02) = 1.086% kept HA GLU- 29 - HN GLY 16 16.58 +/- 1.43 0.248% * 12.3380% (0.87 0.02 0.02) = 0.295% HA GLN 32 - HN GLY 16 16.70 +/- 1.77 0.251% * 9.4500% (0.67 0.02 0.02) = 0.229% HA GLN 116 - HN GLY 16 19.41 +/- 0.55 0.093% * 6.1679% (0.44 0.02 0.02) = 0.055% HA SER 48 - HN GLY 16 23.16 +/- 0.83 0.033% * 12.6997% (0.90 0.02 0.02) = 0.040% HB2 SER 82 - HN GLY 16 26.22 +/- 1.11 0.015% * 13.2768% (0.94 0.02 0.02) = 0.019% HD2 PRO 52 - HN GLY 16 24.44 +/- 0.74 0.024% * 6.6964% (0.47 0.02 0.02) = 0.015% HA ALA 88 - HN GLY 16 26.98 +/- 0.99 0.013% * 9.9899% (0.71 0.02 0.02) = 0.012% Distance limit 3.34 A violated in 20 structures by 2.68 A, eliminated. Peak unassigned. Peak 280 (4.42, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.935, support = 4.94, residual support = 74.7: O HA GLN 17 - HN GLN 17 2.89 +/- 0.02 61.446% * 82.3802% (0.99 5.29 83.87) = 88.948% kept HA GLU- 15 - HN GLN 17 3.13 +/- 0.09 38.468% * 16.3501% (0.49 2.14 0.68) = 11.052% kept HA SER 13 - HN GLN 17 9.43 +/- 0.59 0.056% * 0.1529% (0.49 0.02 0.02) = 0.000% HA VAL 42 - HN GLN 17 12.37 +/- 0.70 0.011% * 0.2158% (0.69 0.02 0.02) = 0.000% HA SER 37 - HN GLN 17 15.29 +/- 1.45 0.003% * 0.3114% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN GLN 17 13.29 +/- 0.44 0.007% * 0.1409% (0.45 0.02 0.02) = 0.000% HA LEU 40 - HN GLN 17 13.52 +/- 0.96 0.007% * 0.0970% (0.31 0.02 0.02) = 0.000% HA THR 46 - HN GLN 17 17.72 +/- 0.63 0.001% * 0.3032% (0.97 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 17 19.81 +/- 0.86 0.001% * 0.0485% (0.15 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 281 (7.45, 6.81, 112.50 ppm): 8 chemical-shift based assignments, quality = 0.699, support = 1.0, residual support = 83.9: O T HE21 GLN 17 - HE22 GLN 17 1.73 +/- 0.00 100.000% * 98.2610% (0.70 10.00 1.00 83.87) = 100.000% kept T HE21 GLN 17 - HE22 GLN 32 22.89 +/- 3.04 0.000% * 1.1303% (0.40 10.00 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 17 21.15 +/- 1.66 0.000% * 0.1876% (0.67 1.00 0.02 0.02) = 0.000% HN LEU 123 - HE22 GLN 17 21.79 +/- 1.27 0.000% * 0.1720% (0.61 1.00 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 17 22.69 +/- 1.12 0.000% * 0.0268% (0.10 1.00 0.02 0.02) = 0.000% HN LEU 123 - HE22 GLN 32 29.23 +/- 0.88 0.000% * 0.0989% (0.35 1.00 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 32 30.22 +/- 1.36 0.000% * 0.1079% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 32 31.15 +/- 0.86 0.000% * 0.0154% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 282 (6.82, 7.45, 112.50 ppm): 5 chemical-shift based assignments, quality = 0.633, support = 1.0, residual support = 83.9: O HE22 GLN 17 - HE21 GLN 17 1.73 +/- 0.00 100.000% * 95.1713% (0.63 1.00 83.87) = 100.000% kept HD2 HIS 122 - HE21 GLN 17 19.09 +/- 1.08 0.000% * 1.4579% (0.48 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 17 22.54 +/- 2.24 0.000% * 1.5412% (0.51 0.02 0.02) = 0.000% HE22 GLN 32 - HE21 GLN 17 22.89 +/- 3.04 0.000% * 1.0331% (0.34 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 17 28.10 +/- 2.96 0.000% * 0.7966% (0.26 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 284 (4.01, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.317, support = 3.56, residual support = 25.6: O HA1 GLY 16 - HN GLN 17 3.21 +/- 0.03 91.629% * 22.9471% (0.22 3.47 18.38) = 77.864% kept HA VAL 18 - HN GLN 17 4.83 +/- 0.14 8.055% * 74.1860% (0.65 3.87 51.09) = 22.129% kept HA VAL 70 - HN GLN 17 8.87 +/- 1.00 0.265% * 0.5919% (1.00 0.02 0.02) = 0.006% HB2 SER 37 - HN GLN 17 13.00 +/- 1.45 0.027% * 0.3121% (0.53 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLN 17 14.29 +/- 1.37 0.014% * 0.4955% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 17 16.55 +/- 1.08 0.005% * 0.4075% (0.69 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 17 18.80 +/- 0.48 0.002% * 0.5919% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN GLN 17 21.08 +/- 0.86 0.001% * 0.1321% (0.22 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 17 25.16 +/- 0.72 0.000% * 0.3359% (0.57 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.05 A, kept. Peak 288 (5.57, 8.93, 131.32 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 2.0, residual support = 4.28: HA LEU 73 - HN ILE 19 2.71 +/- 0.55 100.000% *100.0000% (0.87 2.00 4.28) = 100.000% kept Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 289 (4.01, 8.93, 131.32 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 4.83, residual support = 22.8: O HA VAL 18 - HN ILE 19 2.24 +/- 0.04 99.943% * 96.8670% (0.65 4.83 22.81) = 100.000% kept HA VAL 70 - HN ILE 19 10.02 +/- 0.53 0.014% * 0.6184% (1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HN ILE 19 8.51 +/- 0.50 0.035% * 0.1380% (0.22 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 19 13.19 +/- 0.45 0.002% * 0.5177% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 19 13.18 +/- 0.33 0.002% * 0.4257% (0.69 0.02 0.02) = 0.000% HB2 SER 37 - HN ILE 19 13.76 +/- 0.87 0.002% * 0.3261% (0.53 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 19 17.99 +/- 0.42 0.000% * 0.6184% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN ILE 19 16.45 +/- 0.86 0.001% * 0.1380% (0.22 0.02 0.02) = 0.000% HB2 SER 82 - HN ILE 19 19.45 +/- 0.54 0.000% * 0.3509% (0.57 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 290 (4.17, 8.93, 131.32 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.57, residual support = 170.0: O HA ILE 19 - HN ILE 19 2.88 +/- 0.03 99.966% * 99.1142% (0.87 6.57 169.98) = 100.000% kept HA THR 26 - HN ILE 19 11.65 +/- 0.30 0.023% * 0.1829% (0.53 0.02 0.02) = 0.000% HA CYS 53 - HN ILE 19 15.18 +/- 0.71 0.005% * 0.3469% (1.00 0.02 0.02) = 0.000% HA GLU- 25 - HN ILE 19 15.26 +/- 0.18 0.005% * 0.2249% (0.65 0.02 0.02) = 0.000% HA SER 82 - HN ILE 19 19.97 +/- 0.43 0.001% * 0.0536% (0.15 0.02 0.02) = 0.000% HA GLU- 114 - HN ILE 19 21.33 +/- 0.36 0.001% * 0.0774% (0.22 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 291 (4.17, 8.71, 131.46 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.05, residual support = 25.5: O HA ILE 19 - HN ALA 20 2.26 +/- 0.05 99.979% * 98.9680% (0.97 5.05 25.51) = 100.000% kept HA THR 26 - HN ALA 20 9.61 +/- 0.39 0.018% * 0.1524% (0.38 0.02 0.02) = 0.000% HA GLU- 25 - HN ALA 20 13.59 +/- 0.28 0.002% * 0.3252% (0.80 0.02 0.02) = 0.000% HA CYS 53 - HN ALA 20 16.49 +/- 0.65 0.001% * 0.3981% (0.98 0.02 0.02) = 0.000% HA SER 82 - HN ALA 20 19.39 +/- 0.41 0.000% * 0.1013% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 20 24.86 +/- 0.47 0.000% * 0.0550% (0.14 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 292 (4.63, 8.71, 131.46 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 3.14, residual support = 15.2: O HA ALA 20 - HN ALA 20 2.94 +/- 0.01 99.929% * 99.6544% (0.97 3.14 15.24) = 100.000% kept HA LEU 71 - HN ALA 20 9.91 +/- 0.46 0.071% * 0.3456% (0.53 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 293 (8.46, 7.93, 121.01 ppm): 10 chemical-shift based assignments, quality = 0.764, support = 3.6, residual support = 9.63: T HN LYS+ 74 - HN CYS 21 3.11 +/- 0.37 99.395% * 99.2410% (0.76 10.00 3.60 9.63) = 99.999% kept HN THR 46 - HN CYS 21 7.98 +/- 0.38 0.461% * 0.1299% (1.00 1.00 0.02 0.02) = 0.001% HN LYS+ 112 - HN ILE 119 9.80 +/- 0.14 0.124% * 0.0102% (0.08 1.00 0.02 0.02) = 0.000% T HN LYS+ 74 - HN ILE 119 17.48 +/- 0.39 0.004% * 0.3136% (0.24 10.00 0.02 0.02) = 0.000% HN MET 92 - HN CYS 21 16.68 +/- 0.36 0.005% * 0.1228% (0.95 1.00 0.02 0.02) = 0.000% HN THR 46 - HN ILE 119 17.08 +/- 0.25 0.004% * 0.0410% (0.32 1.00 0.02 0.02) = 0.000% HN MET 11 - HN CYS 21 22.27 +/- 3.73 0.002% * 0.0534% (0.41 1.00 0.02 0.02) = 0.000% HN MET 92 - HN ILE 119 18.57 +/- 0.48 0.003% * 0.0388% (0.30 1.00 0.02 0.02) = 0.000% HN LYS+ 112 - HN CYS 21 22.30 +/- 0.32 0.001% * 0.0324% (0.25 1.00 0.02 0.02) = 0.000% HN MET 11 - HN ILE 119 32.56 +/- 2.39 0.000% * 0.0169% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 294 (4.62, 7.93, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.05, residual support = 16.6: O HA ALA 20 - HN CYS 21 2.21 +/- 0.01 99.993% * 99.2847% (0.95 3.05 16.59) = 100.000% kept HA LEU 71 - HN CYS 21 11.56 +/- 0.51 0.005% * 0.1530% (0.22 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 21 20.13 +/- 0.59 0.000% * 0.2344% (0.34 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 119 19.72 +/- 0.43 0.000% * 0.2054% (0.30 0.02 0.02) = 0.000% HA LYS+ 102 - HN ILE 119 16.99 +/- 0.20 0.000% * 0.0741% (0.11 0.02 0.02) = 0.000% HA LEU 71 - HN ILE 119 16.30 +/- 0.52 0.001% * 0.0483% (0.07 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 295 (4.22, 7.86, 120.86 ppm): 4 chemical-shift based assignments, quality = 0.832, support = 3.84, residual support = 41.0: O HA ASP- 62 - HN ASP- 62 2.82 +/- 0.01 99.992% * 98.9885% (0.83 3.84 41.03) = 100.000% kept HA SER 117 - HN ASP- 62 13.71 +/- 0.50 0.008% * 0.3881% (0.63 0.02 0.02) = 0.000% HB THR 26 - HN ASP- 62 21.54 +/- 0.52 0.001% * 0.5298% (0.85 0.02 0.02) = 0.000% HA SER 82 - HN ASP- 62 25.41 +/- 0.38 0.000% * 0.0936% (0.15 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 296 (4.37, 7.86, 120.86 ppm): 7 chemical-shift based assignments, quality = 0.523, support = 1.5, residual support = 6.51: HA PHE 59 - HN ASP- 62 3.87 +/- 0.16 97.828% * 92.4913% (0.52 1.50 6.51) = 99.970% kept HA ILE 56 - HN ASP- 62 7.50 +/- 0.35 1.968% * 1.2332% (0.52 0.02 0.02) = 0.027% HA LEU 123 - HN ASP- 62 11.77 +/- 0.84 0.139% * 0.9897% (0.42 0.02 0.02) = 0.002% HA ASP- 113 - HN ASP- 62 14.03 +/- 0.58 0.046% * 2.0287% (0.86 0.02 0.02) = 0.001% HA LYS+ 99 - HN ASP- 62 17.27 +/- 0.55 0.013% * 1.6281% (0.69 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 62 22.24 +/- 0.65 0.003% * 1.3153% (0.56 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 62 21.04 +/- 0.50 0.004% * 0.3137% (0.13 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.19 A, kept. Peak 297 (7.32, 9.10, 120.75 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 3.44, residual support = 23.9: HN THR 23 - HN HIS 22 1.97 +/- 0.25 99.947% * 97.3570% (0.69 3.44 23.88) = 100.000% kept HE3 TRP 27 - HN HIS 22 7.27 +/- 0.33 0.047% * 0.8227% (1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HN HIS 22 10.83 +/- 0.51 0.005% * 0.1444% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN HIS 22 15.04 +/- 0.62 0.001% * 0.5987% (0.73 0.02 0.02) = 0.000% QD PHE 55 - HN HIS 22 21.74 +/- 0.71 0.000% * 0.8227% (1.00 0.02 0.02) = 0.000% HN LEU 67 - HN HIS 22 20.26 +/- 0.36 0.000% * 0.2545% (0.31 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 298 (4.62, 9.10, 120.75 ppm): 3 chemical-shift based assignments, quality = 0.945, support = 0.02, residual support = 5.17: HA ALA 20 - HN HIS 22 6.16 +/- 0.16 99.385% * 62.6587% (0.95 0.02 5.17) = 99.849% kept HA LEU 71 - HN HIS 22 14.62 +/- 0.42 0.569% * 14.7469% (0.22 0.02 0.02) = 0.134% HA LYS+ 102 - HN HIS 22 22.16 +/- 0.52 0.047% * 22.5944% (0.34 0.02 0.02) = 0.017% Distance limit 3.73 A violated in 20 structures by 2.43 A, eliminated. Peak unassigned. Peak 299 (8.11, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 3.81, residual support = 14.1: T HN THR 26 - HN THR 23 3.89 +/- 0.26 91.671% * 99.8319% (0.69 10.00 3.81 14.13) = 99.995% kept HN LEU 80 - HN THR 23 6.07 +/- 0.46 8.273% * 0.0496% (0.34 1.00 0.02 9.56) = 0.004% HN ALA 34 - HN THR 23 13.75 +/- 0.23 0.049% * 0.0362% (0.25 1.00 0.02 0.02) = 0.000% HN CYS 53 - HN THR 23 18.85 +/- 0.58 0.008% * 0.0823% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.03 A, kept. Peak 300 (9.10, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.44, residual support = 23.9: T HN HIS 22 - HN THR 23 1.97 +/- 0.25 99.811% * 99.9047% (0.99 10.00 3.44 23.88) = 100.000% kept HN ASP- 76 - HN THR 23 6.22 +/- 0.38 0.189% * 0.0953% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 301 (8.78, 9.21, 123.27 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 7.71, residual support = 37.1: T HN GLU- 25 - HN VAL 24 2.65 +/- 0.09 99.254% * 99.8571% (0.98 10.00 7.71 37.08) = 100.000% kept HN ASN 28 - HN VAL 24 6.01 +/- 0.11 0.740% * 0.0419% (0.41 1.00 0.02 13.16) = 0.000% HN ASP- 44 - HN VAL 24 13.32 +/- 0.58 0.006% * 0.1010% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 302 (9.21, 8.78, 120.28 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 7.71, residual support = 37.1: T HN VAL 24 - HN GLU- 25 2.65 +/- 0.09 100.000% *100.0000% (1.00 10.00 7.71 37.08) = 100.000% kept Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 303 (8.12, 8.78, 120.28 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 5.42, residual support = 28.1: T HN THR 26 - HN GLU- 25 2.93 +/- 0.03 99.999% * 99.9840% (0.97 10.00 5.42 28.14) = 100.000% kept HN LEU 71 - HN GLU- 25 19.19 +/- 0.49 0.001% * 0.0160% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 304 (8.78, 8.12, 116.43 ppm): 3 chemical-shift based assignments, quality = 0.973, support = 5.38, residual support = 27.9: T HN GLU- 25 - HN THR 26 2.93 +/- 0.03 90.453% * 93.5428% (0.98 10.00 5.42 28.14) = 99.288% kept HN ASN 28 - HN THR 26 4.27 +/- 0.08 9.537% * 6.3626% (0.41 1.00 3.24 0.17) = 0.712% HN ASP- 44 - HN THR 26 13.31 +/- 0.43 0.011% * 0.0946% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 305 (7.74, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.42, residual support = 22.1: HN TRP 27 - HN THR 26 2.65 +/- 0.03 99.987% * 98.4413% (0.99 4.42 22.08) = 100.000% kept HD1 TRP 87 - HN THR 26 13.52 +/- 0.29 0.006% * 0.2729% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - HN THR 26 14.99 +/- 0.14 0.003% * 0.1122% (0.25 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 26 16.43 +/- 0.55 0.002% * 0.1689% (0.38 0.02 0.02) = 0.000% HN THR 39 - HN THR 26 18.20 +/- 0.31 0.001% * 0.2910% (0.65 0.02 0.02) = 0.000% HN ALA 91 - HN THR 26 19.29 +/- 0.80 0.001% * 0.3438% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HN THR 26 20.61 +/- 0.55 0.000% * 0.3090% (0.69 0.02 0.02) = 0.000% HN LYS+ 102 - HN THR 26 20.45 +/- 0.81 0.000% * 0.0609% (0.14 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 306 (7.34, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.81, residual support = 14.1: HN THR 23 - HN THR 26 3.89 +/- 0.26 94.774% * 97.8148% (0.97 3.81 14.13) = 99.986% kept HD2 HIS 22 - HN THR 26 7.18 +/- 1.14 3.075% * 0.2382% (0.45 0.02 0.02) = 0.008% HE3 TRP 27 - HN THR 26 7.42 +/- 0.05 2.093% * 0.2587% (0.49 0.02 22.08) = 0.006% QE PHE 95 - HN THR 26 17.75 +/- 0.56 0.011% * 0.5027% (0.95 0.02 0.02) = 0.000% HD21 ASN 35 - HN THR 26 14.54 +/- 0.49 0.038% * 0.0719% (0.14 0.02 0.02) = 0.000% HD1 TRP 49 - HN THR 26 20.45 +/- 0.59 0.005% * 0.3223% (0.61 0.02 0.02) = 0.000% HN LEU 67 - HN THR 26 22.75 +/- 0.36 0.003% * 0.4905% (0.92 0.02 0.02) = 0.000% QD PHE 55 - HN THR 26 24.87 +/- 0.71 0.001% * 0.3009% (0.57 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.02 A, kept. Peak 307 (7.32, 7.73, 123.24 ppm): 12 chemical-shift based assignments, quality = 0.786, support = 3.74, residual support = 32.1: HN THR 23 - HN TRP 27 3.72 +/- 0.19 82.484% * 30.2114% (0.69 3.16 2.31) = 68.076% kept HE3 TRP 27 - HN TRP 27 4.86 +/- 0.05 16.926% * 69.0412% (1.00 4.98 95.49) = 31.923% kept HN LYS+ 81 - HN TRP 27 10.18 +/- 0.50 0.209% * 0.0487% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN ALA 91 10.98 +/- 0.73 0.144% * 0.0249% (0.09 0.02 0.02) = 0.000% QE PHE 95 - HN TRP 27 15.63 +/- 0.57 0.015% * 0.2018% (0.73 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 91 14.36 +/- 1.03 0.029% * 0.0343% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 91 10.71 +/- 0.80 0.160% * 0.0060% (0.02 0.02 0.02) = 0.000% HE3 TRP 27 - HN ALA 91 15.48 +/- 0.87 0.018% * 0.0343% (0.12 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 27 22.99 +/- 0.70 0.002% * 0.2773% (1.00 0.02 0.02) = 0.000% HN THR 23 - HN ALA 91 16.86 +/- 0.99 0.011% * 0.0236% (0.08 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 27 20.77 +/- 0.34 0.003% * 0.0858% (0.31 0.02 0.02) = 0.000% HN LEU 67 - HN ALA 91 23.89 +/- 0.56 0.001% * 0.0106% (0.04 0.02 0.02) = 0.000% Distance limit 3.89 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 = 4.42, residual support = 22.1: T HN THR 26 - HN TRP 27 2.65 +/- 0.03 99.996% * 99.8587% (0.97 10.00 4.42 22.08) = 100.000% kept T HN THR 26 - HN ALA 91 19.29 +/- 0.80 0.001% * 0.1234% (0.12 10.00 0.02 0.02) = 0.000% HN LEU 71 - HN TRP 27 15.27 +/- 0.52 0.003% * 0.0160% (0.15 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN ALA 91 22.72 +/- 0.61 0.000% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 309 (8.62, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.117, support = 6.75, residual support = 32.1: T HN GLN 90 - HN ALA 91 2.79 +/- 0.41 99.615% * 91.0962% (0.12 10.00 6.75 32.08) = 99.999% kept T HN GLN 90 - HN TRP 27 14.73 +/- 1.30 0.008% * 7.3725% (0.95 10.00 0.02 0.02) = 0.001% HN GLY 109 - HN ALA 91 7.79 +/- 1.06 0.281% * 0.0507% (0.07 1.00 0.02 0.02) = 0.000% HN SER 82 - HN TRP 27 10.43 +/- 0.49 0.051% * 0.1735% (0.22 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 18.66 +/- 0.59 0.002% * 0.7794% (1.00 1.00 0.02 0.02) = 0.000% HN SER 82 - HN ALA 91 11.02 +/- 0.70 0.041% * 0.0214% (0.03 1.00 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 20.87 +/- 0.47 0.001% * 0.4100% (0.53 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 18.51 +/- 0.54 0.002% * 0.0963% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 4.56 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 = 4.88, residual support = 43.8: T HN ASN 28 - HN TRP 27 2.79 +/- 0.04 90.691% * 99.7328% (0.99 10.00 4.88 43.79) = 99.996% kept HN GLU- 25 - HN TRP 27 4.08 +/- 0.07 9.268% * 0.0378% (0.38 1.00 0.02 0.23) = 0.004% HN ASP- 44 - HN TRP 27 10.87 +/- 0.44 0.027% * 0.0414% (0.41 1.00 0.02 0.02) = 0.000% T HN ASN 28 - HN ALA 91 18.02 +/- 0.68 0.001% * 0.1232% (0.12 10.00 0.02 0.02) = 0.000% HN ASP- 44 - HN ALA 91 12.71 +/- 0.63 0.011% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN TRP 27 20.95 +/- 0.48 0.001% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% HN GLU- 25 - HN ALA 91 18.40 +/- 0.73 0.001% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN ALA 91 26.85 +/- 0.69 0.000% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 311 (7.18, 10.20, 129.00 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 1.99, residual support = 95.5: O HD1 TRP 27 - HE1 TRP 27 2.64 +/- 0.00 99.871% * 96.5350% (0.76 1.99 95.49) = 99.998% kept HE21 GLN 30 - HE1 TRP 27 8.65 +/- 1.52 0.127% * 1.2554% (0.99 0.02 0.02) = 0.002% QD PHE 59 - HE1 TRP 27 16.16 +/- 0.85 0.002% * 0.9680% (0.76 0.02 0.02) = 0.000% HH2 TRP 49 - HE1 TRP 27 23.04 +/- 0.52 0.000% * 1.2416% (0.98 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 312 (6.73, 10.20, 129.00 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 1.2, residual support = 95.5: O HZ2 TRP 27 - HE1 TRP 27 2.85 +/- 0.00 99.998% * 98.2228% (0.45 1.20 95.49) = 100.000% kept HZ PHE 72 - HE1 TRP 27 17.41 +/- 0.59 0.002% * 1.7772% (0.49 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 313 (8.30, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.975, support = 5.08, residual support = 30.3: HN GLU- 29 - HN ASN 28 2.53 +/- 0.07 94.532% * 65.3895% (0.98 5.13 31.00) = 97.065% kept HN GLN 30 - HN ASN 28 4.09 +/- 0.11 5.456% * 34.2566% (0.80 3.29 8.13) = 2.935% kept HN ASP- 86 - HN ASN 28 11.84 +/- 0.30 0.009% * 0.2256% (0.87 0.02 0.02) = 0.000% HN GLU- 14 - HN ASN 28 18.45 +/- 1.58 0.001% * 0.0579% (0.22 0.02 0.02) = 0.000% HN VAL 18 - HN ASN 28 16.70 +/- 0.18 0.001% * 0.0352% (0.14 0.02 0.02) = 0.000% HE1 HIS 122 - HN ASN 28 20.31 +/- 1.70 0.000% * 0.0352% (0.14 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 314 (7.74, 8.80, 115.33 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.88, residual support = 43.8: HN TRP 27 - HN ASN 28 2.79 +/- 0.04 99.938% * 98.5880% (0.99 4.88 43.79) = 100.000% kept HD1 TRP 87 - HN ASN 28 10.96 +/- 0.32 0.028% * 0.2472% (0.61 0.02 0.02) = 0.000% HE3 TRP 87 - HN ASN 28 12.91 +/- 0.61 0.011% * 0.1530% (0.38 0.02 0.02) = 0.000% HN GLU- 36 - HN ASN 28 12.03 +/- 0.18 0.016% * 0.1016% (0.25 0.02 0.02) = 0.000% HN THR 39 - HN ASN 28 15.15 +/- 0.26 0.004% * 0.2636% (0.65 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 28 18.02 +/- 0.68 0.001% * 0.3115% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HN ASN 28 19.89 +/- 0.65 0.001% * 0.2799% (0.69 0.02 0.02) = 0.000% HN LYS+ 102 - HN ASN 28 16.47 +/- 0.81 0.002% * 0.0552% (0.14 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 315 (7.17, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.416, support = 5.0, residual support = 43.3: HD1 TRP 27 - HN ASN 28 3.70 +/- 0.08 93.066% * 82.8575% (0.41 5.07 43.79) = 98.576% kept HE21 GLN 30 - HN ASN 28 6.80 +/- 1.56 6.927% * 16.0810% (0.76 0.53 8.13) = 1.424% kept QD PHE 59 - HN ASN 28 18.43 +/- 0.88 0.006% * 0.3271% (0.41 0.02 0.02) = 0.000% HH2 TRP 49 - HN ASN 28 25.99 +/- 0.41 0.001% * 0.7344% (0.92 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 317 (6.97, 7.61, 111.81 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 2.0, residual support = 91.3: O HD22 ASN 28 - HD21 ASN 28 1.73 +/- 0.00 100.000% * 99.5447% (0.98 2.00 91.32) = 100.000% kept QE PHE 72 - HD21 ASN 28 16.59 +/- 0.49 0.000% * 0.4553% (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 = 3.99: HA GLU- 25 - HD21 ASN 28 4.40 +/- 0.06 99.017% * 96.8724% (1.00 1.39 3.99) = 99.991% kept HA SER 82 - HD21 ASN 28 9.80 +/- 0.58 0.881% * 0.7911% (0.57 0.02 0.02) = 0.007% HA ILE 19 - HD21 ASN 28 14.07 +/- 0.26 0.094% * 1.3218% (0.95 0.02 0.02) = 0.001% HA CYS 53 - HD21 ASN 28 20.97 +/- 0.62 0.009% * 1.0147% (0.73 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.24 A, kept. Peak 319 (4.14, 8.80, 115.33 ppm): 8 chemical-shift based assignments, quality = 0.828, support = 5.65, residual support = 87.7: O HA ASN 28 - HN ASN 28 2.80 +/- 0.02 93.032% * 63.4794% (0.84 5.72 91.32) = 96.006% kept HA THR 26 - HN ASN 28 4.33 +/- 0.14 6.945% * 35.3753% (0.65 4.11 0.17) = 3.994% kept HA ALA 34 - HN ASN 28 12.01 +/- 0.27 0.015% * 0.2566% (0.97 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASN 28 13.93 +/- 1.36 0.007% * 0.2653% (1.00 0.02 0.02) = 0.000% HA LEU 115 - HN ASN 28 23.21 +/- 0.50 0.000% * 0.2306% (0.87 0.02 0.02) = 0.000% HA GLU- 114 - HN ASN 28 27.03 +/- 0.53 0.000% * 0.2515% (0.95 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASN 28 24.00 +/- 0.82 0.000% * 0.0821% (0.31 0.02 0.02) = 0.000% HA ALA 124 - HN ASN 28 28.53 +/- 1.20 0.000% * 0.0592% (0.22 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 320 (4.50, 7.73, 123.24 ppm): 10 chemical-shift based assignments, quality = 0.934, support = 4.65, residual support = 92.5: O HA TRP 27 - HN TRP 27 2.75 +/- 0.02 58.796% * 93.9234% (0.97 4.74 95.49) = 96.411% kept O HA ALA 91 - HN ALA 91 2.92 +/- 0.02 41.183% * 4.9913% (0.10 2.46 12.28) = 3.589% kept HA VAL 107 - HN ALA 91 12.40 +/- 0.99 0.009% * 0.0328% (0.08 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 12.71 +/- 0.64 0.006% * 0.0349% (0.08 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 18.85 +/- 0.61 0.001% * 0.3290% (0.80 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 21.69 +/- 0.35 0.000% * 0.2658% (0.65 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 16.80 +/- 0.80 0.001% * 0.0490% (0.12 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 23.91 +/- 0.49 0.000% * 0.2823% (0.69 0.02 0.02) = 0.000% HA LYS+ 111 - HN ALA 91 14.22 +/- 1.10 0.004% * 0.0100% (0.02 0.02 0.02) = 0.000% HA LYS+ 111 - HN TRP 27 26.41 +/- 0.41 0.000% * 0.0813% (0.20 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 321 (4.22, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.42, residual support = 22.1: HB THR 26 - HN TRP 27 3.23 +/- 0.10 99.868% * 98.9958% (0.99 4.42 22.08) = 100.000% kept HA SER 82 - HN TRP 27 12.32 +/- 0.46 0.034% * 0.0792% (0.18 0.02 0.02) = 0.000% HA SER 82 - HN ALA 91 10.48 +/- 0.71 0.093% * 0.0098% (0.02 0.02 0.02) = 0.000% HA ASP- 62 - HN TRP 27 22.26 +/- 0.52 0.001% * 0.4366% (0.97 0.02 0.02) = 0.000% HB THR 26 - HN ALA 91 19.48 +/- 0.92 0.002% * 0.0554% (0.12 0.02 0.02) = 0.000% HA SER 117 - HN TRP 27 28.50 +/- 0.33 0.000% * 0.3285% (0.73 0.02 0.02) = 0.000% HA SER 117 - HN ALA 91 21.44 +/- 1.04 0.001% * 0.0406% (0.09 0.02 0.02) = 0.000% HA ASP- 62 - HN ALA 91 22.37 +/- 0.65 0.001% * 0.0540% (0.12 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.02 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 24.51 +/- 0.39 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.19 A violated in 20 structures by 20.32 A, eliminated. Peak unassigned. Peak 323 (4.20, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.197, support = 4.28, residual support = 34.6: O HB THR 26 - HN THR 26 1.97 +/- 0.02 97.543% * 17.5697% (0.15 4.16 35.39) = 89.557% kept O HA GLU- 25 - HN THR 26 3.63 +/- 0.00 2.454% * 81.4447% (0.57 5.26 28.14) = 10.442% kept HA SER 82 - HN THR 26 13.43 +/- 0.47 0.001% * 0.5458% (1.00 0.02 0.02) = 0.000% HA ILE 19 - HN THR 26 11.78 +/- 0.26 0.002% * 0.1866% (0.34 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 26 24.20 +/- 0.49 0.000% * 0.1688% (0.31 0.02 0.02) = 0.000% HA CYS 53 - HN THR 26 21.87 +/- 0.43 0.000% * 0.0844% (0.15 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 324 (4.82, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.58, support = 2.98, residual support = 6.2: HB THR 23 - HN GLU- 25 2.71 +/- 0.19 94.221% * 29.3688% (0.53 2.88 6.20) = 88.056% kept HA THR 23 - HN GLU- 25 4.44 +/- 0.17 5.369% * 69.8906% (0.98 3.68 6.20) = 11.941% kept HA LEU 80 - HN GLU- 25 6.95 +/- 0.41 0.404% * 0.2662% (0.69 0.02 0.02) = 0.003% HA ASP- 78 - HN GLU- 25 13.87 +/- 0.36 0.006% * 0.3666% (0.95 0.02 0.02) = 0.000% HA ASP- 105 - HN GLU- 25 24.85 +/- 0.52 0.000% * 0.1078% (0.28 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 325 (4.19, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.95, residual support = 126.7: O HA GLU- 25 - HN GLU- 25 2.71 +/- 0.01 99.975% * 99.2622% (0.87 5.95 126.68) = 100.000% kept HA SER 82 - HN GLU- 25 11.26 +/- 0.48 0.020% * 0.3448% (0.90 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 25 14.31 +/- 0.23 0.005% * 0.2487% (0.65 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 25 22.47 +/- 0.55 0.000% * 0.1443% (0.38 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 326 (4.83, 9.21, 123.27 ppm): 5 chemical-shift based assignments, quality = 0.613, support = 4.95, residual support = 25.0: O HA THR 23 - HN VAL 24 2.48 +/- 0.15 53.479% * 74.0310% (0.73 4.83 24.99) = 77.608% kept HB THR 23 - HN VAL 24 2.62 +/- 0.36 45.066% * 25.3435% (0.22 5.39 24.99) = 22.388% kept HA LEU 80 - HN VAL 24 4.59 +/- 0.38 1.446% * 0.1440% (0.34 0.02 11.52) = 0.004% HA ASP- 78 - HN VAL 24 11.24 +/- 0.34 0.006% * 0.4075% (0.97 0.02 0.02) = 0.000% HA PHE 45 - HN VAL 24 11.97 +/- 0.46 0.004% * 0.0739% (0.18 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 327 (4.80, 7.33, 104.59 ppm): 5 chemical-shift based assignments, quality = 0.709, support = 3.34, residual support = 19.3: O HA THR 23 - HN THR 23 2.82 +/- 0.04 85.424% * 31.7729% (0.61 3.10 19.31) = 73.924% kept O HB THR 23 - HN THR 23 3.81 +/- 0.05 14.184% * 67.4920% (1.00 4.01 19.31) = 26.073% kept HA LEU 80 - HN THR 23 7.09 +/- 0.47 0.374% * 0.3193% (0.95 0.02 9.56) = 0.003% HA ASP- 78 - HN THR 23 11.61 +/- 0.43 0.018% * 0.1042% (0.31 0.02 0.02) = 0.000% HA ASP- 105 - HN THR 23 23.55 +/- 0.49 0.000% * 0.3116% (0.92 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 328 (4.64, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.728, support = 0.02, residual support = 0.02: HA ALA 20 - HN THR 23 7.45 +/- 0.11 98.785% * 46.5057% (0.73 0.02 0.02) = 98.605% kept HA LEU 71 - HN THR 23 15.55 +/- 0.46 1.215% * 53.4943% (0.84 0.02 0.02) = 1.395% kept Distance limit 3.76 A violated in 20 structures by 3.67 A, eliminated. Peak unassigned. Peak 329 (4.22, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 2.25, residual support = 14.1: HB THR 26 - HN THR 23 3.07 +/- 0.30 99.974% * 98.3538% (0.99 2.25 14.13) = 100.000% kept HA SER 82 - HN THR 23 12.73 +/- 0.48 0.025% * 0.1545% (0.18 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 23 21.85 +/- 0.57 0.001% * 0.8513% (0.97 0.02 0.02) = 0.000% HA SER 117 - HN THR 23 29.15 +/- 0.43 0.000% * 0.6405% (0.73 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.01 A, kept. Peak 330 (7.61, 6.97, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 2.0, residual support = 91.3: O HD21 ASN 28 - HD22 ASN 28 1.73 +/- 0.00 99.913% * 97.8071% (0.98 2.00 91.32) = 99.999% kept HZ2 TRP 87 - HD22 ASN 28 6.04 +/- 0.80 0.086% * 0.9890% (0.99 0.02 0.02) = 0.001% QE PHE 60 - HD22 ASN 28 13.45 +/- 1.67 0.001% * 0.4857% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HD22 ASN 28 20.78 +/- 0.75 0.000% * 0.4102% (0.41 0.02 0.02) = 0.000% HN ILE 56 - HD22 ASN 28 22.77 +/- 0.70 0.000% * 0.3080% (0.31 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 331 (8.79, 8.29, 121.00 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 5.13, residual support = 31.0: T HN ASN 28 - HN GLU- 29 2.53 +/- 0.07 99.344% * 99.7796% (0.76 10.00 5.13 31.00) = 99.999% kept HN GLU- 25 - HN GLU- 29 5.87 +/- 0.13 0.650% * 0.0948% (0.73 1.00 0.02 0.14) = 0.001% HN ASP- 44 - HN GLU- 29 12.88 +/- 0.28 0.006% * 0.0998% (0.76 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN GLU- 29 20.38 +/- 0.47 0.000% * 0.0258% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 332 (7.84, 8.31, 118.54 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 6.98, residual support = 51.0: T HN LEU 31 - HN GLN 30 2.50 +/- 0.09 99.991% * 98.4622% (0.73 10.00 6.98 51.00) = 100.000% kept T HN PHE 55 - HN GLN 30 25.00 +/- 0.58 0.000% * 1.3086% (0.97 10.00 0.02 0.02) = 0.000% HN ALA 88 - HN GLN 30 17.26 +/- 0.29 0.001% * 0.0713% (0.53 1.00 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 30 20.05 +/- 0.62 0.000% * 0.0877% (0.65 1.00 0.02 0.02) = 0.000% HN LEU 31 - HN LYS+ 99 13.10 +/- 0.54 0.005% * 0.0065% (0.05 1.00 0.02 0.02) = 0.000% HN ALA 88 - HN LYS+ 99 16.48 +/- 0.29 0.001% * 0.0047% (0.03 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 30 24.02 +/- 0.64 0.000% * 0.0419% (0.31 1.00 0.02 0.02) = 0.000% HN ASP- 62 - HN LYS+ 99 18.14 +/- 0.49 0.001% * 0.0058% (0.04 1.00 0.02 0.02) = 0.000% HN PHE 55 - HN LYS+ 99 24.14 +/- 0.39 0.000% * 0.0086% (0.06 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN LYS+ 99 24.80 +/- 0.32 0.000% * 0.0027% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 334 (7.85, 8.06, 119.69 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 5.85, residual support = 44.6: T HN LEU 31 - HN GLN 32 2.76 +/- 0.11 99.910% * 99.0995% (0.98 10.00 5.85 44.56) = 100.000% kept HN LYS+ 38 - HN GLN 32 8.95 +/- 0.16 0.088% * 0.0225% (0.22 1.00 0.02 0.02) = 0.000% T HN PHE 55 - HN GLN 32 27.74 +/- 0.63 0.000% * 0.6945% (0.69 10.00 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 32 22.23 +/- 0.72 0.000% * 0.0956% (0.95 1.00 0.02 0.02) = 0.000% HN ALA 88 - HN GLN 32 18.00 +/- 0.52 0.001% * 0.0225% (0.22 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 32 27.02 +/- 0.67 0.000% * 0.0654% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 335 (6.81, 7.57, 112.27 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 1.0, residual support = 42.9: O HE22 GLN 32 - HE21 GLN 32 1.73 +/- 0.00 100.000% * 94.7686% (0.87 1.00 42.95) = 100.000% kept HE22 GLN 17 - HE21 GLN 32 22.44 +/- 3.07 0.000% * 2.1418% (0.98 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 32 25.42 +/- 2.56 0.000% * 1.6699% (0.76 0.02 0.02) = 0.000% HD2 HIS 122 - HE21 GLN 32 25.06 +/- 0.78 0.000% * 0.6744% (0.31 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 32 33.38 +/- 0.95 0.000% * 0.7453% (0.34 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 336 (7.58, 6.80, 112.28 ppm): 15 chemical-shift based assignments, quality = 0.835, support = 1.0, residual support = 42.9: O T HE21 GLN 32 - HE22 GLN 32 1.73 +/- 0.00 99.903% * 97.8537% (0.83 10.00 1.00 42.95) = 100.000% kept HN ALA 84 - HE22 GLN 90 7.54 +/- 2.93 0.096% * 0.0885% (0.38 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 90 17.68 +/- 2.94 0.000% * 0.0885% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 32 19.47 +/- 1.37 0.000% * 0.2322% (0.99 1.00 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 90 25.42 +/- 2.56 0.000% * 0.7458% (0.32 10.00 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 17 22.44 +/- 3.07 0.000% * 0.2347% (0.10 10.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 17 13.86 +/- 1.05 0.000% * 0.0170% (0.07 1.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 90 18.85 +/- 1.38 0.000% * 0.0648% (0.28 1.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 17 19.79 +/- 1.96 0.000% * 0.0204% (0.09 1.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 32 26.71 +/- 0.85 0.000% * 0.1421% (0.61 1.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 90 24.00 +/- 1.08 0.000% * 0.0542% (0.23 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 32 31.89 +/- 0.88 0.000% * 0.2322% (0.99 1.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 32 31.39 +/- 0.90 0.000% * 0.1701% (0.73 1.00 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 17 24.22 +/- 1.71 0.000% * 0.0278% (0.12 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 17 24.73 +/- 1.64 0.000% * 0.0278% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 338 (7.75, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.3, residual support = 45.4: HN GLU- 36 - HN ASN 35 2.35 +/- 0.02 99.417% * 98.6560% (0.90 5.30 45.42) = 99.998% kept HN THR 39 - HN ASN 35 5.63 +/- 0.29 0.560% * 0.4007% (0.97 0.02 0.02) = 0.002% HN LYS+ 102 - HN ASN 35 10.25 +/- 1.04 0.017% * 0.3015% (0.73 0.02 0.02) = 0.000% HN TRP 27 - HN ASN 35 12.22 +/- 0.14 0.005% * 0.1707% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HN ASN 35 15.95 +/- 0.51 0.001% * 0.4070% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 35 23.79 +/- 0.66 0.000% * 0.0641% (0.15 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 339 (6.53, 7.37, 110.13 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 2.0, residual support = 54.1: O T HD22 ASN 35 - HD21 ASN 35 1.73 +/- 0.00 100.000% *100.0000% (0.99 10.00 2.00 54.09) = 100.000% kept Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 340 (4.38, 8.36, 120.50 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.26, residual support = 54.1: O HA ASN 35 - HN ASN 35 2.84 +/- 0.00 99.781% * 97.7082% (0.98 4.26 54.09) = 99.999% kept HA LYS+ 99 - HN ASN 35 9.46 +/- 0.67 0.083% * 0.4197% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN ASN 35 8.74 +/- 0.35 0.122% * 0.2278% (0.49 0.02 0.02) = 0.000% HA GLU- 15 - HN ASN 35 13.86 +/- 1.75 0.010% * 0.1444% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN ASN 35 17.04 +/- 2.52 0.003% * 0.1444% (0.31 0.02 0.02) = 0.000% HA LEU 123 - HN ASN 35 21.03 +/- 0.74 0.001% * 0.4669% (1.00 0.02 0.02) = 0.000% HA ILE 56 - HN ASN 35 24.66 +/- 0.57 0.000% * 0.4638% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN ASN 35 23.91 +/- 0.66 0.000% * 0.1596% (0.34 0.02 0.02) = 0.000% HA ASP- 113 - HN ASN 35 29.49 +/- 0.57 0.000% * 0.2650% (0.57 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 342 (7.19, 6.64, 111.61 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 2.53, residual support = 162.4: O HE21 GLN 30 - HE22 GLN 30 1.73 +/- 0.00 99.978% * 97.6643% (0.90 2.53 162.41) = 100.000% kept HD1 TRP 27 - HE22 GLN 30 7.49 +/- 1.11 0.022% * 0.8548% (0.99 0.02 0.02) = 0.000% QD PHE 59 - HE22 GLN 30 13.93 +/- 0.89 0.000% * 0.8548% (0.99 0.02 0.02) = 0.000% HH2 TRP 49 - HE22 GLN 30 23.84 +/- 1.17 0.000% * 0.6262% (0.73 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 343 (6.64, 7.18, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 2.53, residual support = 162.4: O T HE22 GLN 30 - HE21 GLN 30 1.73 +/- 0.00 100.000% * 99.8775% (0.92 10.00 2.53 162.41) = 100.000% kept HD22 ASN 69 - HE21 GLN 30 15.90 +/- 1.70 0.000% * 0.0656% (0.61 1.00 0.02 0.02) = 0.000% HN TRP 49 - HE21 GLN 30 20.22 +/- 1.33 0.000% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 344 (4.46, 8.31, 118.54 ppm): 12 chemical-shift based assignments, quality = 0.244, support = 0.0196, residual support = 0.0196: HA VAL 42 - HN LYS+ 99 7.29 +/- 0.28 92.489% * 0.4257% (0.02 0.02 0.02) = 46.953% kept HA VAL 42 - HN GLN 30 12.24 +/- 0.34 4.269% * 6.4793% (0.25 0.02 0.02) = 32.987% kept HA GLN 90 - HN GLN 30 18.36 +/- 0.96 0.385% * 25.0767% (0.97 0.02 0.02) = 11.515% kept HA ALA 110 - HN GLN 30 23.29 +/- 0.45 0.089% * 25.9267% (1.00 0.02 0.02) = 2.745% kept HA VAL 107 - HN GLN 30 21.83 +/- 0.40 0.130% * 8.8635% (0.34 0.02 0.02) = 1.377% kept HA VAL 107 - HN LYS+ 99 13.99 +/- 0.17 1.876% * 0.5823% (0.02 0.02 0.02) = 1.303% kept HA PHE 55 - HN GLN 30 25.82 +/- 0.66 0.048% * 21.7040% (0.84 0.02 0.02) = 1.241% kept HA ALA 91 - HN GLN 30 21.93 +/- 0.53 0.127% * 5.7850% (0.22 0.02 0.02) = 0.878% HA ALA 110 - HN LYS+ 99 19.51 +/- 0.32 0.257% * 1.7034% (0.07 0.02 0.02) = 0.522% HA GLN 90 - HN LYS+ 99 21.06 +/- 0.15 0.161% * 1.6475% (0.06 0.02 0.02) = 0.316% HA PHE 55 - HN LYS+ 99 24.21 +/- 0.32 0.069% * 1.4259% (0.05 0.02 0.02) = 0.118% HA ALA 91 - HN LYS+ 99 22.82 +/- 0.29 0.100% * 0.3801% (0.01 0.02 0.02) = 0.045% Distance limit 4.09 A violated in 20 structures by 3.11 A, eliminated. Peak unassigned. Peak 346 (8.09, 7.95, 120.58 ppm): 4 chemical-shift based assignments, quality = 0.812, support = 4.74, residual support = 43.1: HN ALA 34 - HN LYS+ 33 2.56 +/- 0.04 62.576% * 80.6755% (0.90 4.72 47.32) = 87.895% kept HN GLN 32 - HN LYS+ 33 2.79 +/- 0.03 37.424% * 18.5785% (0.20 4.92 12.17) = 12.105% kept HN LEU 80 - HN LYS+ 33 17.01 +/- 0.53 0.001% * 0.3680% (0.97 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 33 26.23 +/- 0.54 0.000% * 0.3780% (0.99 0.02 0.02) = 0.000% Distance limit 2.97 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 54.09) = 100.000% kept HD2 HIS 22 - HD22 ASN 35 20.23 +/- 1.03 0.000% * 1.3134% (1.00 0.02 0.02) = 0.000% HN THR 23 - HD22 ASN 35 18.06 +/- 0.43 0.000% * 0.4490% (0.34 0.02 0.02) = 0.000% HN LEU 67 - HD22 ASN 35 21.85 +/- 0.56 0.000% * 0.9559% (0.73 0.02 0.02) = 0.000% QE PHE 95 - HD22 ASN 35 20.44 +/- 0.78 0.000% * 0.4063% (0.31 0.02 0.02) = 0.000% HD1 TRP 49 - HD22 ASN 35 29.59 +/- 0.89 0.000% * 1.2903% (0.98 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 348 (8.36, 7.76, 119.36 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 5.3, residual support = 45.4: T HN ASN 35 - HN GLU- 36 2.35 +/- 0.02 99.993% * 99.7986% (0.99 10.00 5.30 45.42) = 100.000% kept T HN LYS+ 99 - HN GLU- 36 12.30 +/- 0.47 0.005% * 0.1363% (0.14 10.00 0.02 0.02) = 0.000% HN ALA 12 - HN GLU- 36 16.99 +/- 3.76 0.002% * 0.0651% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 349 (7.74, 7.91, 112.05 ppm): 8 chemical-shift based assignments, quality = 0.324, support = 3.76, residual support = 16.2: HN GLU- 36 - HN SER 37 2.43 +/- 0.10 88.955% * 34.1098% (0.25 3.97 19.30) = 81.258% kept HN THR 39 - HN SER 37 3.51 +/- 0.19 11.031% * 63.4388% (0.65 2.85 2.98) = 18.741% kept HN LYS+ 102 - HN SER 37 11.10 +/- 1.04 0.011% * 0.0932% (0.14 0.02 0.02) = 0.000% HN TRP 27 - HN SER 37 15.31 +/- 0.30 0.001% * 0.6826% (0.99 0.02 0.02) = 0.000% HE3 TRP 87 - HN SER 37 17.37 +/- 0.57 0.001% * 0.2585% (0.38 0.02 0.02) = 0.000% HD1 TRP 87 - HN SER 37 19.13 +/- 0.54 0.000% * 0.4177% (0.61 0.02 0.02) = 0.000% HN ALA 61 - HN SER 37 21.52 +/- 0.56 0.000% * 0.4731% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HN SER 37 26.73 +/- 0.70 0.000% * 0.5263% (0.76 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 350 (7.74, 7.88, 117.58 ppm): 8 chemical-shift based assignments, quality = 0.932, support = 4.76, residual support = 15.7: HN THR 39 - HN LYS+ 38 2.76 +/- 0.04 84.609% * 82.0116% (0.95 4.88 16.20) = 96.394% kept HN GLU- 36 - HN LYS+ 38 3.68 +/- 0.09 15.322% * 16.9393% (0.57 1.68 1.06) = 3.606% kept HN LYS+ 102 - HN LYS+ 38 9.45 +/- 1.02 0.064% * 0.1335% (0.38 0.02 0.02) = 0.000% HN TRP 27 - HN LYS+ 38 16.39 +/- 0.19 0.002% * 0.2718% (0.76 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 38 18.98 +/- 0.47 0.001% * 0.3283% (0.92 0.02 0.02) = 0.000% HE3 TRP 87 - HN LYS+ 38 16.70 +/- 0.59 0.002% * 0.0481% (0.14 0.02 0.02) = 0.000% HN ALA 61 - HN LYS+ 38 21.77 +/- 0.47 0.000% * 0.1213% (0.34 0.02 0.02) = 0.000% HN ALA 91 - HN LYS+ 38 26.58 +/- 0.65 0.000% * 0.1462% (0.41 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 351 (4.40, 7.76, 119.36 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 4.59, residual support = 43.0: O HA ASN 35 - HN GLU- 36 3.58 +/- 0.02 87.871% * 55.0474% (0.38 4.70 45.42) = 90.884% kept HA SER 37 - HN GLU- 36 5.01 +/- 0.09 11.745% * 41.2922% (0.38 3.53 19.30) = 9.113% kept HA LEU 40 - HN GLU- 36 9.93 +/- 0.20 0.195% * 0.6239% (1.00 0.02 0.02) = 0.002% HA LYS+ 99 - HN GLU- 36 10.68 +/- 0.56 0.133% * 0.1556% (0.25 0.02 0.02) = 0.000% HA GLU- 15 - HN GLU- 36 14.19 +/- 1.78 0.032% * 0.5902% (0.95 0.02 0.02) = 0.000% HA SER 13 - HN GLU- 36 16.59 +/- 2.74 0.014% * 0.5902% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HN GLU- 36 18.04 +/- 1.01 0.006% * 0.2341% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 36 21.99 +/- 0.67 0.002% * 0.3282% (0.53 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 36 25.51 +/- 0.62 0.001% * 0.6021% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 36 24.14 +/- 0.50 0.001% * 0.2797% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 36 26.60 +/- 0.51 0.001% * 0.2565% (0.41 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 352 (4.08, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 5.47, residual support = 82.9: O HA GLU- 36 - HN GLU- 36 2.83 +/- 0.03 99.999% * 99.2340% (0.69 5.47 82.87) = 100.000% kept HA LYS+ 66 - HN GLU- 36 21.78 +/- 0.49 0.000% * 0.3626% (0.69 0.02 0.02) = 0.000% HA LYS+ 81 - HN GLU- 36 23.20 +/- 0.53 0.000% * 0.2989% (0.57 0.02 0.02) = 0.000% HA ALA 124 - HN GLU- 36 22.86 +/- 1.23 0.000% * 0.1045% (0.20 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 353 (4.42, 7.91, 112.05 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.78, residual support = 25.1: O HA SER 37 - HN SER 37 2.90 +/- 0.02 99.809% * 97.2944% (0.97 3.78 25.15) = 99.999% kept HA LEU 40 - HN SER 37 8.57 +/- 0.12 0.152% * 0.2808% (0.53 0.02 0.02) = 0.000% HA GLU- 15 - HN SER 37 13.16 +/- 1.78 0.017% * 0.3875% (0.73 0.02 0.02) = 0.000% HA VAL 42 - HN SER 37 12.92 +/- 0.20 0.013% * 0.2393% (0.45 0.02 0.02) = 0.000% HA SER 13 - HN SER 37 15.71 +/- 2.75 0.006% * 0.3875% (0.73 0.02 0.02) = 0.000% HA GLN 17 - HN SER 37 17.00 +/- 1.04 0.003% * 0.5150% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN SER 37 24.35 +/- 0.54 0.000% * 0.5289% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN SER 37 24.62 +/- 0.56 0.000% * 0.3666% (0.69 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 354 (4.08, 7.91, 112.05 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 4.29, residual support = 19.3: O HA GLU- 36 - HN SER 37 3.50 +/- 0.01 99.996% * 98.3671% (0.34 4.29 19.30) = 100.000% kept HA LYS+ 66 - HN SER 37 20.03 +/- 0.50 0.003% * 1.2976% (0.97 0.02 0.02) = 0.000% HA LYS+ 81 - HN SER 37 24.40 +/- 0.59 0.001% * 0.3353% (0.25 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.05 A, kept. Peak 355 (4.41, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 4.24, residual support = 8.48: O HA SER 37 - HN LYS+ 38 3.40 +/- 0.05 99.054% * 96.3640% (0.73 4.24 8.48) = 99.995% kept HA LEU 40 - HN LYS+ 38 7.49 +/- 0.08 0.866% * 0.5224% (0.84 0.02 0.02) = 0.005% HA GLU- 15 - HN LYS+ 38 14.46 +/- 1.71 0.022% * 0.6036% (0.97 0.02 0.02) = 0.000% HA VAL 42 - HN LYS+ 38 12.52 +/- 0.19 0.040% * 0.1238% (0.20 0.02 0.02) = 0.000% HA SER 13 - HN LYS+ 38 17.35 +/- 2.69 0.008% * 0.6036% (0.97 0.02 0.02) = 0.000% HA GLN 17 - HN LYS+ 38 17.86 +/- 0.95 0.005% * 0.4542% (0.73 0.02 0.02) = 0.000% HA LEU 123 - HN LYS+ 38 19.38 +/- 0.63 0.003% * 0.1393% (0.22 0.02 0.02) = 0.000% HA PRO 58 - HN LYS+ 38 24.84 +/- 0.47 0.001% * 0.5917% (0.95 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 38 24.63 +/- 0.42 0.001% * 0.5008% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 38 25.89 +/- 0.41 0.001% * 0.0965% (0.15 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 356 (4.09, 7.88, 117.58 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 1.06, residual support = 1.06: HA GLU- 36 - HN LYS+ 38 3.97 +/- 0.12 99.984% * 96.0429% (0.97 1.06 1.06) = 100.000% kept HA ALA 124 - HN LYS+ 38 19.83 +/- 1.14 0.007% * 0.9172% (0.49 0.02 0.02) = 0.000% HA LYS+ 66 - HN LYS+ 38 20.09 +/- 0.44 0.006% * 0.6428% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 38 24.73 +/- 0.51 0.002% * 1.6899% (0.90 0.02 0.02) = 0.000% HA ARG+ 54 - HN LYS+ 38 29.66 +/- 0.63 0.001% * 0.7072% (0.38 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 357 (4.27, 7.75, 114.55 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.45, residual support = 35.7: O HA THR 39 - HN THR 39 2.89 +/- 0.03 99.972% * 96.8123% (1.00 3.45 35.74) = 100.000% kept HA ILE 103 - HN THR 39 12.24 +/- 0.43 0.018% * 0.4070% (0.73 0.02 0.02) = 0.000% HA MET 11 - HN THR 39 17.84 +/- 3.76 0.006% * 0.2728% (0.49 0.02 0.02) = 0.000% HA ASP- 44 - HN THR 39 16.83 +/- 0.25 0.003% * 0.2949% (0.53 0.02 0.02) = 0.000% HA ALA 57 - HN THR 39 22.30 +/- 0.49 0.000% * 0.4283% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HN THR 39 25.54 +/- 0.50 0.000% * 0.5555% (0.99 0.02 0.02) = 0.000% HA SER 85 - HN THR 39 24.11 +/- 0.38 0.000% * 0.3399% (0.61 0.02 0.02) = 0.000% HB THR 77 - HN THR 39 25.43 +/- 0.48 0.000% * 0.3399% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 39 31.83 +/- 0.37 0.000% * 0.5494% (0.98 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 358 (4.27, 8.88, 128.13 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 24.2: O HA THR 39 - HN LEU 40 2.31 +/- 0.02 99.984% * 97.3159% (1.00 4.12 24.24) = 100.000% kept HA ILE 103 - HN LEU 40 10.26 +/- 0.42 0.013% * 0.3427% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 40 14.98 +/- 0.16 0.001% * 0.2483% (0.53 0.02 0.02) = 0.000% HA MET 11 - HN LEU 40 19.74 +/- 3.43 0.001% * 0.2297% (0.49 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 40 19.77 +/- 0.45 0.000% * 0.3607% (0.76 0.02 0.02) = 0.000% HA SER 85 - HN LEU 40 23.80 +/- 0.42 0.000% * 0.2862% (0.61 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 40 26.04 +/- 0.50 0.000% * 0.4677% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN LEU 40 24.69 +/- 0.44 0.000% * 0.2862% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 40 29.70 +/- 0.37 0.000% * 0.4626% (0.98 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 359 (4.40, 8.88, 128.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.1, residual support = 99.2: O HA LEU 40 - HN LEU 40 2.79 +/- 0.01 91.376% * 97.8439% (1.00 5.10 99.18) = 99.991% kept HA LYS+ 99 - HN LEU 40 4.23 +/- 0.33 8.334% * 0.0957% (0.25 0.02 15.68) = 0.009% HA SER 37 - HN LEU 40 8.26 +/- 0.08 0.135% * 0.1440% (0.38 0.02 0.02) = 0.000% HA ASN 35 - HN LEU 40 8.49 +/- 0.35 0.120% * 0.1440% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 40 12.66 +/- 1.27 0.013% * 0.3631% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN LEU 40 12.26 +/- 0.62 0.013% * 0.2019% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN LEU 40 14.05 +/- 0.74 0.006% * 0.1440% (0.38 0.02 0.02) = 0.000% HA SER 13 - HN LEU 40 17.26 +/- 2.02 0.002% * 0.3631% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 40 19.47 +/- 0.38 0.001% * 0.3704% (0.97 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 40 20.67 +/- 0.40 0.001% * 0.1578% (0.41 0.02 0.02) = 0.000% HA THR 46 - HN LEU 40 21.66 +/- 0.22 0.000% * 0.1721% (0.45 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 360 (4.85, 9.02, 128.16 ppm): 4 chemical-shift based assignments, quality = 0.223, support = 4.51, residual support = 73.1: O HA VAL 41 - HN VAL 41 2.94 +/- 0.00 99.991% * 97.4896% (0.22 4.51 73.09) = 100.000% kept HA PHE 45 - HN VAL 41 14.39 +/- 0.16 0.007% * 1.4828% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 41 19.08 +/- 0.55 0.001% * 0.2994% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 41 23.21 +/- 0.26 0.000% * 0.7282% (0.38 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 361 (4.40, 9.02, 128.16 ppm): 11 chemical-shift based assignments, quality = 0.989, support = 4.89, residual support = 19.4: O HA LEU 40 - HN VAL 41 2.20 +/- 0.02 89.444% * 87.2301% (1.00 4.92 19.68) = 98.560% kept HA LYS+ 99 - HN VAL 41 3.26 +/- 0.34 10.491% * 10.8676% (0.25 2.46 0.02) = 1.440% kept HA ASN 35 - HN VAL 41 7.74 +/- 0.33 0.049% * 0.1330% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN VAL 41 10.42 +/- 0.24 0.008% * 0.1330% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HN VAL 41 13.25 +/- 1.26 0.002% * 0.3352% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN VAL 41 13.47 +/- 0.62 0.002% * 0.1864% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 41 13.81 +/- 0.61 0.002% * 0.1330% (0.38 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 41 17.89 +/- 0.38 0.000% * 0.3420% (0.97 0.02 0.02) = 0.000% HA SER 13 - HN VAL 41 18.58 +/- 1.67 0.000% * 0.3352% (0.95 0.02 0.02) = 0.000% HA THR 46 - HN VAL 41 17.94 +/- 0.17 0.000% * 0.1589% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN VAL 41 18.11 +/- 0.38 0.000% * 0.1457% (0.41 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 362 (9.69, 9.02, 128.16 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.05, residual support = 11.9: T HN LEU 98 - HN VAL 41 3.53 +/- 0.25 100.000% *100.0000% (0.97 10.00 4.05 11.87) = 100.000% kept Distance limit 3.97 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 = 5.68: HA PHE 72 - HN VAL 42 2.52 +/- 0.17 100.000% *100.0000% (0.22 1.27 5.68) = 100.000% kept Distance limit 4.00 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 = 5.3, residual support = 24.7: O HA VAL 41 - HN VAL 42 2.19 +/- 0.01 99.994% * 97.8524% (0.22 5.30 24.72) = 100.000% kept HA PHE 45 - HN VAL 42 11.34 +/- 0.21 0.005% * 1.2685% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 42 17.10 +/- 0.55 0.000% * 0.2561% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 42 20.56 +/- 0.22 0.000% * 0.6230% (0.38 0.02 0.02) = 0.000% Distance limit 3.12 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 = 5.46, residual support = 86.8: O HA VAL 42 - HN VAL 42 2.93 +/- 0.01 99.914% * 98.7549% (0.87 5.46 86.76) = 100.000% kept HA GLN 17 - HN VAL 42 10.20 +/- 0.51 0.059% * 0.1287% (0.31 0.02 0.02) = 0.000% HA SER 37 - HN VAL 42 12.82 +/- 0.34 0.014% * 0.1287% (0.31 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 42 16.20 +/- 0.45 0.004% * 0.2360% (0.57 0.02 0.02) = 0.000% HA THR 46 - HN VAL 42 14.60 +/- 0.22 0.007% * 0.1039% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 42 18.79 +/- 0.47 0.001% * 0.3616% (0.87 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 42 18.15 +/- 0.71 0.002% * 0.2863% (0.69 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 366 (4.44, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 4.95, residual support = 38.3: O HA VAL 42 - HN VAL 43 2.21 +/- 0.02 99.989% * 98.8086% (1.00 4.95 38.34) = 100.000% kept HA THR 46 - HN VAL 43 11.75 +/- 0.09 0.004% * 0.2266% (0.57 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 43 13.11 +/- 0.36 0.002% * 0.2589% (0.65 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 43 13.30 +/- 0.39 0.002% * 0.0998% (0.25 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 43 14.20 +/- 0.59 0.001% * 0.1365% (0.34 0.02 0.02) = 0.000% HA SER 37 - HN VAL 43 16.05 +/- 0.50 0.001% * 0.2589% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 43 17.37 +/- 0.38 0.000% * 0.2106% (0.53 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 368 (4.90, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 2.73, residual support = 5.98: HA LYS+ 74 - HN ASP- 44 2.79 +/- 0.23 99.828% * 95.9774% (0.28 2.73 5.98) = 99.999% kept HA VAL 41 - HN ASP- 44 8.38 +/- 0.19 0.156% * 0.5002% (0.20 0.02 0.02) = 0.001% HA MET 92 - HN ASP- 44 13.00 +/- 0.61 0.012% * 2.1926% (0.87 0.02 0.02) = 0.000% HA HIS 122 - HN ASP- 44 15.02 +/- 0.71 0.005% * 1.3299% (0.53 0.02 0.02) = 0.000% Distance limit 3.55 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 = 3.71, residual support = 15.4: O HA VAL 43 - HN ASP- 44 2.20 +/- 0.03 99.982% * 99.0265% (0.87 3.71 15.36) = 100.000% kept HA LEU 71 - HN ASP- 44 9.96 +/- 0.25 0.012% * 0.2999% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASP- 44 11.59 +/- 0.81 0.005% * 0.2999% (0.49 0.02 0.02) = 0.000% HA ASN 69 - HN ASP- 44 15.65 +/- 0.36 0.001% * 0.3737% (0.61 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 370 (4.30, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.487, support = 3.78, residual support = 35.0: O HA ASP- 44 - HN ASP- 44 2.92 +/- 0.00 99.925% * 94.5259% (0.49 3.78 35.04) = 100.000% kept HB THR 77 - HN ASP- 44 11.55 +/- 0.39 0.027% * 0.4229% (0.41 0.02 0.02) = 0.000% HA ASP- 86 - HN ASP- 44 14.20 +/- 0.32 0.008% * 1.0263% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 44 11.85 +/- 0.36 0.023% * 0.3175% (0.31 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 44 14.98 +/- 0.31 0.005% * 0.7066% (0.69 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 44 14.01 +/- 0.42 0.008% * 0.4229% (0.41 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 44 16.99 +/- 1.06 0.003% * 1.0082% (0.98 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 44 22.18 +/- 1.77 0.001% * 1.0286% (1.00 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 44 23.77 +/- 2.77 0.001% * 0.5412% (0.53 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 371 (8.02, 8.74, 125.75 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 3.3, residual support = 27.1: T HN THR 94 - HN PHE 45 3.04 +/- 0.22 99.931% * 99.8815% (0.84 10.00 3.30 27.14) = 100.000% kept HN GLU- 79 - HN PHE 45 10.34 +/- 0.19 0.069% * 0.1185% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.94 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 = 4.94, residual support = 77.3: QD PHE 45 - HN PHE 45 2.09 +/- 0.18 99.997% * 98.3422% (0.53 4.94 77.27) = 100.000% kept HD2 HIS 122 - HN PHE 45 12.95 +/- 0.36 0.002% * 0.7309% (0.97 0.02 0.02) = 0.000% HE22 GLN 116 - HN PHE 45 18.17 +/- 0.55 0.000% * 0.7164% (0.95 0.02 0.02) = 0.000% HE22 GLN 17 - HN PHE 45 18.21 +/- 1.45 0.000% * 0.2106% (0.28 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 373 (5.96, 8.74, 125.75 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 1.89, residual support = 1.89: HA PHE 95 - HN PHE 45 3.84 +/- 0.27 100.000% *100.0000% (1.00 1.89 1.89) = 100.000% kept Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 374 (4.86, 8.74, 125.75 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 4.0, residual support = 77.3: O HA PHE 45 - HN PHE 45 2.93 +/- 0.00 99.955% * 99.5689% (0.99 4.00 77.27) = 100.000% kept HA VAL 41 - HN PHE 45 12.26 +/- 0.12 0.019% * 0.2639% (0.53 0.02 0.02) = 0.000% HA ASP- 78 - HN PHE 45 11.90 +/- 0.24 0.023% * 0.0679% (0.14 0.02 0.02) = 0.000% HA HIS 122 - HN PHE 45 16.65 +/- 0.52 0.003% * 0.0993% (0.20 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 375 (4.29, 8.74, 125.75 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.04, residual support = 13.3: O HA ASP- 44 - HN PHE 45 2.30 +/- 0.01 99.843% * 96.6719% (1.00 4.04 13.34) = 100.000% kept HB THR 77 - HN PHE 45 8.43 +/- 0.43 0.044% * 0.4743% (0.99 0.02 8.62) = 0.000% HA ALA 57 - HN PHE 45 8.05 +/- 0.80 0.095% * 0.0838% (0.18 0.02 0.02) = 0.000% HA SER 85 - HN PHE 45 11.71 +/- 0.48 0.006% * 0.4743% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HN PHE 45 13.12 +/- 0.28 0.003% * 0.4526% (0.95 0.02 0.02) = 0.000% HA GLU- 79 - HN PHE 45 12.94 +/- 0.24 0.003% * 0.2902% (0.61 0.02 0.02) = 0.000% HA ASP- 86 - HN PHE 45 13.27 +/- 0.22 0.003% * 0.2145% (0.45 0.02 0.02) = 0.000% HA1 GLY 51 - HN PHE 45 13.55 +/- 0.19 0.002% * 0.1967% (0.41 0.02 0.02) = 0.000% HA THR 39 - HN PHE 45 18.91 +/- 0.11 0.000% * 0.2517% (0.53 0.02 0.02) = 0.000% HA GLU- 14 - HN PHE 45 20.81 +/- 1.24 0.000% * 0.1796% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN PHE 45 27.85 +/- 2.92 0.000% * 0.4774% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN PHE 45 26.18 +/- 1.86 0.000% * 0.2329% (0.49 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 376 (6.83, 8.46, 117.19 ppm): 6 chemical-shift based assignments, quality = 0.223, support = 4.42, residual support = 12.5: QD PHE 45 - HN THR 46 4.51 +/- 0.08 99.531% * 94.4423% (0.22 4.42 12.49) = 99.997% kept HE22 GLN 90 - HN THR 46 12.22 +/- 1.76 0.384% * 0.2963% (0.15 0.02 0.02) = 0.001% HD2 HIS 122 - HN THR 46 17.06 +/- 0.35 0.034% * 1.8163% (0.95 0.02 0.02) = 0.001% HE22 GLN 17 - HN THR 46 17.78 +/- 1.83 0.036% * 1.1646% (0.61 0.02 0.02) = 0.000% HE22 GLN 116 - HN THR 46 21.53 +/- 0.59 0.009% * 1.8530% (0.97 0.02 0.02) = 0.000% HE22 GLN 32 - HN THR 46 22.99 +/- 0.91 0.006% * 0.4275% (0.22 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.19 A, kept. Peak 377 (5.00, 8.46, 117.19 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 2.74, residual support = 3.96: HA ASP- 76 - HN THR 46 2.60 +/- 0.11 99.999% * 98.8092% (0.53 2.74 3.96) = 100.000% kept HA LEU 67 - HN THR 46 19.70 +/- 0.83 0.001% * 1.1908% (0.87 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 378 (4.85, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.97, residual support = 12.5: O HA PHE 45 - HN THR 46 2.27 +/- 0.03 99.944% * 99.5063% (0.76 3.97 12.49) = 100.000% kept HA ASP- 78 - HN THR 46 8.16 +/- 0.21 0.047% * 0.2463% (0.38 0.02 0.02) = 0.000% HA THR 23 - HN THR 46 11.16 +/- 0.58 0.008% * 0.1013% (0.15 0.02 0.02) = 0.000% HA VAL 41 - HN THR 46 15.10 +/- 0.17 0.001% * 0.1461% (0.22 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 379 (4.44, 8.46, 117.19 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 3.25, residual support = 34.5: O HA THR 46 - HN THR 46 2.94 +/- 0.01 99.448% * 96.4272% (0.57 3.25 34.52) = 99.998% kept HA GLN 90 - HN THR 46 7.67 +/- 1.42 0.487% * 0.3576% (0.34 0.02 0.02) = 0.002% HA VAL 42 - HN THR 46 12.46 +/- 0.08 0.017% * 1.0460% (1.00 0.02 0.02) = 0.000% HA ALA 110 - HN THR 46 11.22 +/- 0.31 0.033% * 0.2614% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN THR 46 13.62 +/- 0.39 0.010% * 0.5515% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN THR 46 15.41 +/- 0.67 0.005% * 0.6782% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN THR 46 24.54 +/- 0.70 0.000% * 0.6782% (0.65 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 381 (9.28, 8.46, 117.19 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 3.62, residual support = 12.0: HN THR 77 - HN THR 46 3.06 +/- 0.18 100.000% *100.0000% (1.00 3.62 12.00) = 100.000% kept Distance limit 4.49 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 = 0.813, support = 1.99, residual support = 10.2: O HA ALA 47 - HN ALA 47 2.94 +/- 0.00 36.209% * 63.8430% (0.90 2.36 9.93) = 51.174% kept HA CYS 50 - HN ALA 47 2.67 +/- 0.20 63.488% * 34.7391% (0.73 1.59 10.57) = 48.824% kept HA TRP 49 - HN ALA 47 6.58 +/- 0.16 0.279% * 0.3168% (0.53 0.02 16.97) = 0.002% HA VAL 108 - HN ALA 47 11.27 +/- 0.36 0.012% * 0.4821% (0.80 0.02 0.02) = 0.000% HA1 GLY 109 - HN ALA 47 11.61 +/- 0.60 0.010% * 0.4136% (0.69 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 47 13.89 +/- 0.45 0.003% * 0.2054% (0.34 0.02 0.02) = 0.000% Distance limit 3.71 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 2.60 +/- 0.03 99.853% * 96.2249% (0.57 3.07 12.68) = 99.999% kept HA GLN 90 - HN ALA 47 8.67 +/- 1.42 0.103% * 0.3778% (0.34 0.02 0.02) = 0.000% HA PHE 55 - HN ALA 47 11.37 +/- 0.38 0.015% * 0.5828% (0.53 0.02 0.02) = 0.000% HA ALA 110 - HN ALA 47 10.27 +/- 0.35 0.027% * 0.2762% (0.25 0.02 0.02) = 0.000% HA VAL 42 - HN ALA 47 16.00 +/- 0.11 0.002% * 1.1052% (1.00 0.02 0.02) = 0.000% HA GLN 17 - HN ALA 47 17.52 +/- 0.86 0.001% * 0.7166% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN ALA 47 28.63 +/- 0.71 0.000% * 0.7166% (0.65 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 386 (6.62, 9.44, 119.76 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 4.39, residual support = 14.3: T HN TRP 49 - HN SER 48 2.88 +/- 0.04 87.772% * 99.8547% (0.84 10.00 4.39 14.35) = 99.990% kept HN CYS 50 - HN SER 48 4.00 +/- 0.09 12.217% * 0.0725% (0.61 1.00 0.02 0.02) = 0.010% HN VAL 83 - HN SER 48 13.67 +/- 0.54 0.008% * 0.0237% (0.20 1.00 0.02 0.02) = 0.000% HE22 GLN 30 - HN SER 48 17.13 +/- 1.43 0.002% * 0.0491% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 387 (4.57, 9.44, 119.76 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 2.2, residual support = 6.26: O HA ALA 47 - HN SER 48 2.39 +/- 0.02 98.703% * 96.9717% (0.90 2.20 6.26) = 99.992% kept HA CYS 50 - HN SER 48 5.67 +/- 0.10 0.551% * 0.7137% (0.73 0.02 0.02) = 0.004% HA TRP 49 - HN SER 48 5.39 +/- 0.03 0.740% * 0.5171% (0.53 0.02 14.35) = 0.004% HA VAL 108 - HN SER 48 14.61 +/- 0.42 0.002% * 0.7870% (0.80 0.02 0.02) = 0.000% HA1 GLY 109 - HN SER 48 14.42 +/- 0.68 0.002% * 0.6751% (0.69 0.02 0.02) = 0.000% HA CYS 21 - HN SER 48 14.55 +/- 0.65 0.002% * 0.3353% (0.34 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 388 (7.35, 6.63, 116.57 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 4.57, residual support = 73.0: HD1 TRP 49 - HN TRP 49 1.78 +/- 0.04 99.998% * 98.1681% (0.92 4.57 73.02) = 100.000% kept QE PHE 95 - HN TRP 49 12.37 +/- 0.60 0.001% * 0.3010% (0.65 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 49 12.85 +/- 0.84 0.001% * 0.1160% (0.25 0.02 0.02) = 0.000% HD2 HIS 22 - HN TRP 49 16.50 +/- 1.91 0.000% * 0.3726% (0.80 0.02 0.02) = 0.000% HN THR 23 - HN TRP 49 16.59 +/- 0.73 0.000% * 0.3196% (0.69 0.02 0.02) = 0.000% HE3 TRP 27 - HN TRP 49 18.43 +/- 0.62 0.000% * 0.0921% (0.20 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 49 24.49 +/- 0.42 0.000% * 0.4561% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HN TRP 49 29.69 +/- 1.15 0.000% * 0.1746% (0.38 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 389 (9.45, 6.63, 116.57 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 4.39, residual support = 14.3: T HN SER 48 - HN TRP 49 2.88 +/- 0.04 100.000% *100.0000% (0.84 10.00 4.39 14.35) = 100.000% kept Distance limit 3.56 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 = 0.973, support = 1.95, residual support = 7.02: O HA CYS 50 - HN CYS 50 2.21 +/- 0.01 92.965% * 43.8344% (0.98 1.90 7.23) = 93.683% kept O HA TRP 49 - HN CYS 50 3.59 +/- 0.02 5.009% * 54.7486% (0.87 2.68 3.93) = 6.305% kept HA ALA 47 - HN CYS 50 4.18 +/- 0.07 2.020% * 0.2667% (0.57 0.02 10.57) = 0.012% HA1 GLY 109 - HN CYS 50 12.47 +/- 0.76 0.003% * 0.4547% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN CYS 50 13.18 +/- 0.49 0.002% * 0.2112% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN CYS 50 16.49 +/- 0.60 0.001% * 0.3236% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 50 27.07 +/- 0.32 0.000% * 0.1607% (0.34 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 391 (4.58, 6.63, 116.57 ppm): 7 chemical-shift based assignments, quality = 0.861, support = 4.01, residual support = 68.3: O HA TRP 49 - HN TRP 49 2.85 +/- 0.01 88.209% * 43.6326% (0.87 4.10 73.02) = 92.461% kept HA CYS 50 - HN TRP 49 4.63 +/- 0.05 4.827% * 34.7662% (0.98 2.89 3.93) = 4.032% kept HA ALA 47 - HN TRP 49 4.35 +/- 0.03 6.951% * 21.0022% (0.57 3.02 16.97) = 3.507% kept HA1 GLY 109 - HN TRP 49 14.04 +/- 0.76 0.007% * 0.2368% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN TRP 49 14.94 +/- 0.49 0.004% * 0.1100% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN TRP 49 16.93 +/- 0.65 0.002% * 0.1685% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN TRP 49 28.44 +/- 0.38 0.000% * 0.0837% (0.34 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 392 (7.36, 11.10, 134.86 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 2.07, residual support = 73.0: O HD1 TRP 49 - HE1 TRP 49 2.64 +/- 0.00 99.969% * 97.0437% (0.92 2.07 73.02) = 100.000% kept QE PHE 95 - HE1 TRP 49 10.44 +/- 0.74 0.029% * 0.2266% (0.22 0.02 0.02) = 0.000% HD2 HIS 22 - HE1 TRP 49 18.17 +/- 1.92 0.001% * 1.0087% (0.99 0.02 0.02) = 0.000% HN THR 23 - HE1 TRP 49 17.74 +/- 0.54 0.001% * 0.2538% (0.25 0.02 0.02) = 0.000% HN LEU 67 - HE1 TRP 49 23.52 +/- 0.49 0.000% * 0.6173% (0.61 0.02 0.02) = 0.000% HD21 ASN 35 - HE1 TRP 49 28.57 +/- 1.17 0.000% * 0.8500% (0.84 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 393 (4.58, 9.57, 121.38 ppm): 7 chemical-shift based assignments, quality = 0.977, support = 1.36, residual support = 1.31: O HA CYS 50 - HN GLY 51 3.03 +/- 0.05 82.806% * 83.6663% (0.98 1.39 1.35) = 97.072% kept HA TRP 49 - HN GLY 51 3.97 +/- 0.07 16.494% * 12.6385% (0.87 0.24 0.02) = 2.921% kept HA ALA 47 - HN GLY 51 6.79 +/- 0.14 0.663% * 0.6956% (0.57 0.02 0.02) = 0.006% HA1 GLY 109 - HN GLY 51 11.91 +/- 0.76 0.024% * 1.1857% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN GLY 51 13.35 +/- 0.50 0.012% * 0.5508% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 51 18.96 +/- 0.57 0.001% * 0.8440% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 51 28.40 +/- 0.31 0.000% * 0.4191% (0.34 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 394 (4.26, 9.57, 121.38 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 3.14, residual support = 9.67: O HA1 GLY 51 - HN GLY 51 2.25 +/- 0.00 99.973% * 97.1535% (0.92 3.14 9.67) = 100.000% kept HA ALA 57 - HN GLY 51 10.25 +/- 0.49 0.012% * 0.6636% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN GLY 51 10.22 +/- 0.28 0.012% * 0.1862% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - HN GLY 51 15.26 +/- 0.61 0.001% * 0.5117% (0.76 0.02 0.02) = 0.000% HA ASP- 44 - HN GLY 51 13.95 +/- 0.25 0.002% * 0.1491% (0.22 0.02 0.02) = 0.000% HA SER 85 - HN GLY 51 17.90 +/- 0.60 0.000% * 0.1862% (0.28 0.02 0.02) = 0.000% HA SER 117 - HN GLY 51 22.79 +/- 0.37 0.000% * 0.2067% (0.31 0.02 0.02) = 0.000% HA ILE 103 - HN GLY 51 24.66 +/- 0.25 0.000% * 0.2513% (0.38 0.02 0.02) = 0.000% HA THR 39 - HN GLY 51 30.28 +/- 0.28 0.000% * 0.5593% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN GLY 51 35.38 +/- 3.66 0.000% * 0.1325% (0.20 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 395 (7.87, 8.09, 110.83 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 5.5, residual support = 30.3: T HN ARG+ 54 - HN CYS 53 2.66 +/- 0.08 99.992% * 99.1159% (0.98 10.00 5.50 30.35) = 100.000% kept T HN ASP- 62 - HN CYS 53 13.17 +/- 0.66 0.007% * 0.7343% (0.73 10.00 0.02 0.02) = 0.000% HN LEU 31 - HN CYS 53 22.97 +/- 0.60 0.000% * 0.0654% (0.65 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN CYS 53 29.11 +/- 0.44 0.000% * 0.0845% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 396 (8.10, 7.87, 121.30 ppm): 8 chemical-shift based assignments, quality = 0.848, support = 5.5, residual support = 30.3: T HN CYS 53 - HN ARG+ 54 2.66 +/- 0.08 99.990% * 99.6035% (0.85 10.00 5.50 30.35) = 100.000% kept T HN CYS 53 - HN ASP- 62 13.17 +/- 0.66 0.007% * 0.1864% (0.16 10.00 0.02 0.02) = 0.000% HN LEU 80 - HN ARG+ 54 18.05 +/- 1.27 0.001% * 0.0763% (0.65 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ASP- 62 19.54 +/- 0.62 0.001% * 0.0118% (0.10 1.00 0.02 0.02) = 0.000% HN THR 26 - HN ARG+ 54 23.79 +/- 0.65 0.000% * 0.0379% (0.32 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ARG+ 54 26.14 +/- 0.60 0.000% * 0.0629% (0.54 1.00 0.02 0.02) = 0.000% HN LEU 80 - HN ASP- 62 21.08 +/- 0.99 0.000% * 0.0143% (0.12 1.00 0.02 0.02) = 0.000% HN THR 26 - HN ASP- 62 22.72 +/- 0.54 0.000% * 0.0071% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 397 (7.67, 7.87, 121.30 ppm): 6 chemical-shift based assignments, quality = 0.244, support = 0.02, residual support = 0.02: HN GLN 17 - HN ASP- 62 11.16 +/- 0.39 75.185% * 4.3392% (0.10 0.02 0.02) = 55.517% kept HD21 ASN 69 - HN ASP- 62 14.48 +/- 1.24 17.698% * 5.8573% (0.14 0.02 0.02) = 17.641% kept HN TRP 87 - HN ARG+ 54 19.30 +/- 0.48 2.838% * 29.7440% (0.69 0.02 0.02) = 14.366% kept HN GLN 17 - HN ARG+ 54 20.43 +/- 0.86 2.050% * 23.1904% (0.54 0.02 0.02) = 8.090% kept HD21 ASN 69 - HN ARG+ 54 25.66 +/- 1.01 0.519% * 31.3037% (0.72 0.02 0.02) = 2.767% kept HN TRP 87 - HN ASP- 62 21.01 +/- 0.38 1.710% * 5.5654% (0.13 0.02 0.02) = 1.619% kept Distance limit 3.69 A violated in 20 structures by 6.93 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 = 16.0: HN PHE 55 - HN ILE 56 2.28 +/- 0.11 99.882% * 99.1178% (0.95 3.94 15.97) = 100.000% kept HN ASP- 62 - HN ILE 56 9.42 +/- 0.50 0.021% * 0.1641% (0.31 0.02 0.02) = 0.000% HN ALA 88 - HZ2 TRP 87 8.42 +/- 0.05 0.041% * 0.0200% (0.04 0.02 4.76) = 0.000% HN LEU 31 - HZ2 TRP 87 8.05 +/- 0.41 0.056% * 0.0087% (0.02 0.02 2.15) = 0.000% HN ALA 88 - HN ILE 56 18.90 +/- 0.74 0.000% * 0.4611% (0.87 0.02 0.02) = 0.000% HN LEU 31 - HN ILE 56 23.07 +/- 0.67 0.000% * 0.1995% (0.38 0.02 0.02) = 0.000% HN PHE 55 - HZ2 TRP 87 21.97 +/- 0.67 0.000% * 0.0218% (0.04 0.02 0.02) = 0.000% HN ASP- 62 - HZ2 TRP 87 19.76 +/- 0.59 0.000% * 0.0071% (0.01 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 401 (7.40, 7.59, 115.08 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 4.52, residual support = 25.3: HN ALA 57 - HN ILE 56 2.66 +/- 0.60 99.955% * 98.8724% (0.87 4.52 25.28) = 100.000% kept HE21 GLN 116 - HN ILE 56 13.10 +/- 0.65 0.016% * 0.4035% (0.80 0.02 0.02) = 0.000% HN ALA 120 - HN ILE 56 14.37 +/- 0.42 0.009% * 0.2071% (0.41 0.02 0.02) = 0.000% HE21 GLN 90 - HN ILE 56 17.64 +/- 1.40 0.004% * 0.4519% (0.90 0.02 0.02) = 0.000% HE21 GLN 90 - HZ2 TRP 87 13.73 +/- 1.37 0.013% * 0.0196% (0.04 0.02 0.02) = 0.000% HN ALA 57 - HZ2 TRP 87 20.05 +/- 0.81 0.002% * 0.0190% (0.04 0.02 0.02) = 0.000% HN ALA 120 - HZ2 TRP 87 21.24 +/- 0.53 0.001% * 0.0090% (0.02 0.02 0.02) = 0.000% HE21 GLN 116 - HZ2 TRP 87 23.41 +/- 0.66 0.001% * 0.0175% (0.03 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 2 structures by 0.13 A, kept. Peak 402 (4.41, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 0.154, support = 5.05, residual support = 117.1: O HA ILE 56 - HN ILE 56 2.92 +/- 0.01 99.167% * 85.3830% (0.15 5.05 117.13) = 99.984% kept HA PRO 58 - HN ILE 56 7.29 +/- 0.33 0.425% * 2.0734% (0.95 0.02 0.02) = 0.010% HA THR 46 - HN ILE 56 7.88 +/- 0.39 0.278% * 1.7551% (0.80 0.02 0.02) = 0.006% HA GLN 17 - HN ILE 56 16.44 +/- 0.83 0.003% * 1.5916% (0.73 0.02 0.02) = 0.000% HA VAL 42 - HN ILE 56 15.61 +/- 0.41 0.004% * 0.4338% (0.20 0.02 0.02) = 0.000% HA VAL 42 - HZ2 TRP 87 9.51 +/- 0.49 0.089% * 0.0188% (0.01 0.02 0.02) = 0.000% HA GLU- 15 - HN ILE 56 21.61 +/- 0.57 0.001% * 2.1153% (0.97 0.02 0.02) = 0.000% HA LEU 40 - HZ2 TRP 87 12.63 +/- 0.54 0.016% * 0.0795% (0.04 0.02 0.02) = 0.000% HA LEU 40 - HN ILE 56 21.63 +/- 0.41 0.001% * 1.8308% (0.84 0.02 0.02) = 0.000% HA LEU 123 - HN ILE 56 18.69 +/- 0.79 0.002% * 0.4880% (0.22 0.02 0.02) = 0.000% HA THR 46 - HZ2 TRP 87 14.39 +/- 0.40 0.007% * 0.0762% (0.03 0.02 0.02) = 0.000% HA SER 13 - HN ILE 56 27.35 +/- 1.81 0.000% * 2.1153% (0.97 0.02 0.02) = 0.000% HA SER 37 - HZ2 TRP 87 17.35 +/- 0.60 0.002% * 0.0691% (0.03 0.02 0.02) = 0.000% HA SER 37 - HN ILE 56 29.31 +/- 0.58 0.000% * 1.5916% (0.73 0.02 0.02) = 0.000% HA GLU- 15 - HZ2 TRP 87 19.01 +/- 1.14 0.001% * 0.0918% (0.04 0.02 0.02) = 0.000% HA GLN 17 - HZ2 TRP 87 19.13 +/- 0.46 0.001% * 0.0691% (0.03 0.02 0.02) = 0.000% HA PRO 58 - HZ2 TRP 87 21.09 +/- 0.64 0.001% * 0.0900% (0.04 0.02 0.02) = 0.000% HA SER 13 - HZ2 TRP 87 23.88 +/- 1.75 0.000% * 0.0918% (0.04 0.02 0.02) = 0.000% HA ILE 56 - HZ2 TRP 87 19.27 +/- 0.48 0.001% * 0.0147% (0.01 0.02 0.02) = 0.000% HA LEU 123 - HZ2 TRP 87 22.32 +/- 0.64 0.001% * 0.0212% (0.01 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 403 (7.59, 7.41, 127.14 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 4.52, residual support = 25.3: HN ILE 56 - HN ALA 57 2.66 +/- 0.60 99.434% * 98.3643% (0.98 4.52 25.28) = 99.998% kept HN LEU 63 - HN ALA 57 8.79 +/- 0.43 0.371% * 0.4095% (0.92 0.02 0.02) = 0.002% HN LYS+ 111 - HN ALA 57 9.27 +/- 0.47 0.189% * 0.3978% (0.90 0.02 0.02) = 0.001% HN ALA 84 - HN ALA 57 19.16 +/- 0.56 0.002% * 0.3978% (0.90 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 57 20.05 +/- 0.81 0.002% * 0.0777% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 57 22.77 +/- 0.83 0.001% * 0.1369% (0.31 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 57 29.30 +/- 1.14 0.000% * 0.2159% (0.49 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 2 structures by 0.12 A, kept. Peak 404 (8.20, 7.25, 119.50 ppm): 4 chemical-shift based assignments, quality = 0.468, support = 4.15, residual support = 16.1: T HN PHE 60 - HN PHE 59 2.96 +/- 0.10 99.625% * 97.7864% (0.47 10.00 4.15 16.05) = 100.000% kept T HN THR 118 - HN PHE 59 10.43 +/- 0.26 0.054% * 0.6051% (0.29 10.00 0.02 9.65) = 0.000% HN GLN 116 - HN PHE 59 7.89 +/- 0.50 0.319% * 0.0282% (0.14 1.00 0.02 0.02) = 0.000% T HN GLU- 15 - HN PHE 59 19.31 +/- 0.67 0.001% * 1.5803% (0.76 10.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 405 (4.37, 7.25, 119.50 ppm): 7 chemical-shift based assignments, quality = 0.327, support = 4.1, residual support = 47.7: O HA PHE 59 - HN PHE 59 2.72 +/- 0.03 70.861% * 60.9389% (0.24 4.86 54.98) = 80.483% kept HA ILE 56 - HN PHE 59 3.18 +/- 0.23 29.114% * 35.9657% (0.69 0.99 17.80) = 19.516% kept HA ASP- 113 - HN PHE 59 10.89 +/- 0.50 0.018% * 0.7287% (0.69 0.02 0.02) = 0.000% HA LEU 123 - HN PHE 59 13.65 +/- 0.68 0.005% * 0.6506% (0.62 0.02 0.02) = 0.000% HA LYS+ 99 - HN PHE 59 18.76 +/- 0.47 0.001% * 0.8053% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HN PHE 59 18.02 +/- 0.36 0.001% * 0.1608% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN PHE 59 24.08 +/- 0.66 0.000% * 0.7500% (0.71 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 406 (4.27, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 4.21, residual support = 23.2: O HA ALA 57 - HN ALA 57 2.86 +/- 0.06 99.871% * 96.4521% (0.76 4.21 23.21) = 99.999% kept HA1 GLY 51 - HN ALA 57 10.00 +/- 0.91 0.063% * 0.5871% (0.98 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 57 10.19 +/- 0.80 0.058% * 0.3151% (0.53 0.02 0.02) = 0.000% HB THR 77 - HN ALA 57 14.86 +/- 0.71 0.005% * 0.3633% (0.61 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 57 19.67 +/- 0.60 0.001% * 0.5937% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 57 19.84 +/- 0.86 0.001% * 0.4349% (0.73 0.02 0.02) = 0.000% HA SER 85 - HN ALA 57 20.49 +/- 0.58 0.001% * 0.3633% (0.61 0.02 0.02) = 0.000% HA THR 39 - HN ALA 57 23.69 +/- 0.74 0.000% * 0.5990% (1.00 0.02 0.02) = 0.000% HA MET 11 - HN ALA 57 30.21 +/- 2.69 0.000% * 0.2915% (0.49 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 407 (4.38, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.972, support = 4.37, residual support = 25.3: O HA ILE 56 - HN ALA 57 3.07 +/- 0.32 93.692% * 68.0735% (0.99 4.34 25.28) = 97.086% kept HA PRO 58 - HN ALA 57 4.85 +/- 0.17 6.280% * 30.4866% (0.34 5.64 25.26) = 2.914% kept HA ASP- 113 - HN ALA 57 12.62 +/- 0.46 0.021% * 0.1794% (0.57 0.02 0.02) = 0.000% HA LEU 123 - HN ALA 57 17.34 +/- 0.94 0.003% * 0.3161% (1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 57 21.32 +/- 0.87 0.001% * 0.2841% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 57 20.57 +/- 0.77 0.001% * 0.1542% (0.49 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 57 19.48 +/- 0.47 0.002% * 0.0978% (0.31 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 57 25.95 +/- 0.80 0.000% * 0.3105% (0.98 0.02 0.02) = 0.000% HA SER 13 - HN ALA 57 25.17 +/- 1.82 0.000% * 0.0978% (0.31 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 408 (8.20, 7.72, 117.18 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 5.2, residual support = 41.9: T HN PHE 60 - HN ALA 61 2.54 +/- 0.10 99.979% * 97.7864% (0.61 10.00 5.20 41.87) = 100.000% kept T HN GLU- 15 - HN ALA 61 15.25 +/- 0.76 0.002% * 1.5803% (0.98 10.00 0.02 0.02) = 0.000% T HN THR 118 - HN ALA 61 13.00 +/- 0.30 0.006% * 0.6051% (0.38 10.00 0.02 0.02) = 0.000% HN GLN 116 - HN ALA 61 11.42 +/- 0.53 0.013% * 0.0282% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 409 (7.27, 7.72, 117.18 ppm): 5 chemical-shift based assignments, quality = 0.549, support = 4.53, residual support = 36.0: QD PHE 60 - HN ALA 61 3.25 +/- 0.94 74.548% * 49.2010% (0.57 4.77 41.87) = 85.875% kept HN PHE 59 - HN ALA 61 4.24 +/- 0.18 22.827% * 24.2853% (0.41 3.24 0.42) = 12.979% kept QE PHE 59 - HN ALA 61 6.55 +/- 0.67 1.867% * 26.0652% (0.80 1.79 0.42) = 1.139% kept HN LYS+ 66 - HN ALA 61 7.54 +/- 0.26 0.758% * 0.3575% (0.98 0.02 0.02) = 0.006% HN LYS+ 81 - HN ALA 61 20.73 +/- 0.54 0.002% * 0.0909% (0.25 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 410 (4.40, 7.72, 117.18 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 1.01, residual support = 1.01: HA PRO 58 - HN ALA 61 3.32 +/- 0.13 97.827% * 89.6530% (0.97 1.02 1.01) = 99.981% kept HA ILE 56 - HN ALA 61 6.67 +/- 0.30 1.612% * 0.7525% (0.41 0.02 0.02) = 0.014% HA GLN 17 - HN ALA 61 8.57 +/- 0.53 0.388% * 0.6870% (0.38 0.02 0.02) = 0.003% HA THR 46 - HN ALA 61 10.36 +/- 0.66 0.115% * 0.8206% (0.45 0.02 0.02) = 0.001% HA GLU- 15 - HN ALA 61 13.94 +/- 0.35 0.019% * 1.7315% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN ALA 61 13.71 +/- 0.74 0.021% * 0.9630% (0.53 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 61 16.15 +/- 0.32 0.008% * 1.8304% (1.00 0.02 0.02) = 0.000% HA SER 13 - HN ALA 61 19.85 +/- 1.43 0.003% * 1.7315% (0.95 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 61 17.25 +/- 0.44 0.005% * 0.4564% (0.25 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 61 21.62 +/- 0.66 0.001% * 0.6870% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN ALA 61 22.72 +/- 0.63 0.001% * 0.6870% (0.38 0.02 0.02) = 0.000% Distance limit 3.81 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 4.19 +/- 0.27 98.392% * 84.4571% (0.41 2.00 1.98) = 99.966% kept HA ASP- 44 - HN ALA 61 8.73 +/- 0.42 1.442% * 1.7829% (0.87 0.02 0.02) = 0.031% HA1 GLY 51 - HN ALA 61 15.11 +/- 0.49 0.047% * 1.4925% (0.73 0.02 0.02) = 0.001% HB THR 77 - HN ALA 61 16.58 +/- 0.56 0.028% * 1.8973% (0.92 0.02 0.02) = 0.001% HA ILE 103 - HN ALA 61 17.33 +/- 0.36 0.021% * 2.0146% (0.98 0.02 0.02) = 0.001% HA THR 39 - HN ALA 61 18.72 +/- 0.42 0.014% * 1.7168% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 61 19.95 +/- 0.49 0.009% * 1.8433% (0.90 0.02 0.02) = 0.000% HA SER 85 - HN ALA 61 21.29 +/- 0.42 0.006% * 1.8973% (0.92 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 61 16.69 +/- 1.22 0.029% * 0.3171% (0.15 0.02 0.02) = 0.000% HA MET 11 - HN ALA 61 24.92 +/- 2.32 0.003% * 1.7168% (0.84 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 61 22.98 +/- 1.41 0.004% * 0.4576% (0.22 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 61 22.49 +/- 0.42 0.004% * 0.4067% (0.20 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.07 A, kept. Peak 412 (7.86, 7.59, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.86, residual support = 42.5: T HN ASP- 62 - HN LEU 63 2.50 +/- 0.06 99.989% * 99.7221% (0.98 10.00 5.86 42.52) = 100.000% kept HN ARG+ 54 - HN LEU 63 13.86 +/- 0.50 0.004% * 0.0939% (0.92 1.00 0.02 0.02) = 0.000% HN PHE 55 - HN LEU 63 12.62 +/- 0.52 0.006% * 0.0382% (0.38 1.00 0.02 0.02) = 0.000% HN LEU 31 - HN LEU 63 18.84 +/- 0.74 0.001% * 0.0962% (0.95 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN LEU 63 20.19 +/- 0.45 0.000% * 0.0495% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 413 (6.47, 7.59, 120.97 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 6.9, residual support = 54.8: T HN ALA 64 - HN LEU 63 2.76 +/- 0.11 100.000% *100.0000% (0.97 10.00 6.90 54.80) = 100.000% kept Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 414 (6.91, 6.46, 118.53 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.7, residual support = 27.9: T HN LYS+ 65 - HN ALA 64 2.55 +/- 0.12 100.000% *100.0000% (0.97 10.00 4.70 27.93) = 100.000% kept Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 415 (7.59, 6.46, 118.53 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 6.9, residual support = 54.8: HN LEU 63 - HN ALA 64 2.76 +/- 0.11 99.980% * 99.0161% (0.99 6.90 54.80) = 100.000% kept HN ILE 56 - HN ALA 64 12.38 +/- 0.50 0.013% * 0.2738% (0.95 0.02 0.02) = 0.000% HN LYS+ 111 - HN ALA 64 14.93 +/- 0.56 0.004% * 0.1756% (0.61 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 64 17.64 +/- 0.58 0.002% * 0.1190% (0.41 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 64 20.27 +/- 0.68 0.001% * 0.1756% (0.61 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 64 20.53 +/- 0.36 0.001% * 0.1756% (0.61 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 64 23.27 +/- 1.10 0.000% * 0.0644% (0.22 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 416 (6.47, 6.90, 114.80 ppm): 1 chemical-shift based assignment, quality = 0.667, support = 4.7, residual support = 27.9: T HN ALA 64 - HN LYS+ 65 2.55 +/- 0.12 100.000% *100.0000% (0.67 10.00 4.70 27.93) = 100.000% kept Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 417 (7.27, 6.90, 114.80 ppm): 5 chemical-shift based assignments, quality = 0.677, support = 6.14, residual support = 26.3: HN LYS+ 66 - HN LYS+ 65 2.55 +/- 0.11 99.465% * 99.3308% (0.68 6.14 26.25) = 99.999% kept QD PHE 60 - HN LYS+ 65 6.48 +/- 0.33 0.418% * 0.1869% (0.39 0.02 0.02) = 0.001% QE PHE 59 - HN LYS+ 65 8.94 +/- 0.46 0.056% * 0.2643% (0.55 0.02 0.02) = 0.000% HN PHE 59 - HN LYS+ 65 8.78 +/- 0.21 0.061% * 0.1357% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - HN LYS+ 65 24.42 +/- 0.58 0.000% * 0.0823% (0.17 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 418 (4.22, 6.90, 114.80 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 0.994, residual support = 3.71: HA ASP- 62 - HN LYS+ 65 3.29 +/- 0.21 99.990% * 96.2046% (0.67 0.99 3.71) = 100.000% kept HA SER 117 - HN LYS+ 65 15.98 +/- 0.59 0.008% * 1.4563% (0.50 0.02 0.02) = 0.000% HB THR 26 - HN LYS+ 65 20.58 +/- 0.67 0.002% * 1.9878% (0.68 0.02 0.02) = 0.000% HA SER 82 - HN LYS+ 65 26.63 +/- 0.45 0.000% * 0.3512% (0.12 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 419 (6.91, 7.27, 117.25 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 6.14, residual support = 26.3: T HN LYS+ 65 - HN LYS+ 66 2.55 +/- 0.11 100.000% *100.0000% (0.97 10.00 6.14 26.25) = 100.000% kept Distance limit 3.09 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 = 5.04, residual support = 111.9: O HA LYS+ 66 - HN LYS+ 66 2.90 +/- 0.02 99.999% * 99.7580% (0.97 5.04 111.89) = 100.000% kept HA GLU- 36 - HN LYS+ 66 22.51 +/- 0.47 0.000% * 0.1398% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 66 25.44 +/- 0.42 0.000% * 0.1022% (0.25 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 421 (6.95, 7.34, 119.88 ppm): 2 chemical-shift based assignments, quality = 0.0761, support = 0.02, residual support = 43.7: HD22 ASN 28 - HE3 TRP 27 4.94 +/- 0.20 99.983% * 11.1670% (0.08 0.02 43.79) = 99.868% kept HD22 ASN 28 - HN LEU 67 21.12 +/- 0.45 0.017% * 88.8330% (0.61 0.02 0.02) = 0.132% Distance limit 4.27 A violated in 14 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 = 6.08, residual support = 59.6: O HA LEU 67 - HN LEU 67 2.83 +/- 0.16 99.944% * 99.8761% (1.00 6.08 59.59) = 100.000% kept HA ASP- 76 - HE3 TRP 27 10.10 +/- 0.44 0.053% * 0.0092% (0.03 0.02 0.02) = 0.000% HA LEU 67 - HE3 TRP 27 17.35 +/- 0.77 0.002% * 0.0413% (0.13 0.02 0.02) = 0.000% HA ASP- 76 - HN LEU 67 19.43 +/- 0.29 0.001% * 0.0733% (0.22 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 423 (4.08, 7.34, 119.88 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 4.48, residual support = 10.4: O HA LYS+ 66 - HN LEU 67 3.52 +/- 0.06 99.910% * 99.6377% (0.97 4.48 10.40) = 100.000% kept HA LYS+ 81 - HE3 TRP 27 11.99 +/- 0.55 0.066% * 0.0144% (0.03 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 67 20.51 +/- 0.47 0.003% * 0.1572% (0.34 0.02 0.02) = 0.000% HA GLU- 36 - HE3 TRP 27 14.92 +/- 0.22 0.017% * 0.0198% (0.04 0.02 0.02) = 0.000% HA LYS+ 66 - HE3 TRP 27 19.99 +/- 0.37 0.003% * 0.0559% (0.12 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 67 25.32 +/- 0.30 0.001% * 0.1149% (0.25 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 424 (7.97, 8.82, 114.58 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 4.26, residual support = 27.9: T HN VAL 70 - HN ASN 69 2.10 +/- 0.22 99.999% * 99.9644% (0.87 10.00 4.26 27.92) = 100.000% kept HN LYS+ 33 - HN ASN 69 15.79 +/- 0.71 0.001% * 0.0356% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 425 (4.69, 8.82, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 5.56, residual support = 61.5: O HA ASN 69 - HN ASN 69 2.86 +/- 0.06 99.992% * 99.3669% (0.76 5.56 61.50) = 100.000% kept HA VAL 43 - HN ASN 69 13.89 +/- 0.35 0.008% * 0.2276% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASN 69 22.77 +/- 0.51 0.000% * 0.4055% (0.87 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 426 (6.65, 7.68, 113.30 ppm): 3 chemical-shift based assignments, quality = 0.518, support = 3.24, residual support = 61.5: O T HD22 ASN 69 - HD21 ASN 69 1.73 +/- 0.00 100.000% * 99.9103% (0.52 10.00 3.24 61.50) = 100.000% kept HE22 GLN 30 - HD21 ASN 69 15.79 +/- 1.88 0.000% * 0.0656% (0.34 1.00 0.02 0.02) = 0.000% HN TRP 49 - HD21 ASN 69 29.83 +/- 0.77 0.000% * 0.0241% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 427 (7.69, 6.66, 113.30 ppm): 4 chemical-shift based assignments, quality = 0.518, support = 3.24, residual support = 61.5: O HD21 ASN 69 - HD22 ASN 69 1.73 +/- 0.00 99.998% * 98.5147% (0.52 3.24 61.50) = 100.000% kept HN GLN 17 - HD22 ASN 69 11.19 +/- 1.10 0.002% * 0.6580% (0.56 0.02 0.02) = 0.000% HN TRP 87 - HD22 ASN 69 24.58 +/- 1.18 0.000% * 0.6238% (0.53 0.02 0.02) = 0.000% HE3 TRP 87 - HD22 ASN 69 20.94 +/- 1.30 0.000% * 0.2035% (0.17 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 428 (6.97, 7.98, 124.64 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 1.5, residual support = 35.1: QE PHE 72 - HN VAL 70 3.75 +/- 0.42 99.993% * 97.1675% (0.45 1.50 35.11) = 100.000% kept HD22 ASN 28 - HN VAL 70 18.93 +/- 0.49 0.007% * 2.8325% (0.98 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 429 (8.81, 7.98, 124.64 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 4.26, residual support = 27.9: T HN ASN 69 - HN VAL 70 2.10 +/- 0.22 99.997% * 99.8277% (0.76 10.00 4.26 27.92) = 100.000% kept HN ASP- 44 - HN VAL 70 13.08 +/- 0.33 0.002% * 0.0259% (0.20 1.00 0.02 0.02) = 0.000% HN ASN 28 - HN VAL 70 19.07 +/- 0.49 0.000% * 0.1236% (0.95 1.00 0.02 0.02) = 0.000% HN GLU- 25 - HN VAL 70 23.14 +/- 0.50 0.000% * 0.0229% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 430 (4.69, 7.99, 124.64 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 3.73, residual support = 27.9: O HA ASN 69 - HN VAL 70 3.30 +/- 0.31 99.950% * 99.0419% (0.87 3.73 27.92) = 100.000% kept HA VAL 43 - HN VAL 70 12.00 +/- 0.27 0.049% * 0.3948% (0.65 0.02 0.02) = 0.000% HA HIS 22 - HN VAL 70 21.12 +/- 0.56 0.002% * 0.5633% (0.93 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 431 (4.03, 7.98, 124.64 ppm): 8 chemical-shift based assignments, quality = 0.72, support = 4.21, residual support = 83.4: O HA VAL 70 - HN VAL 70 2.90 +/- 0.02 95.076% * 97.8278% (0.72 4.21 83.38) = 99.980% kept HA1 GLY 16 - HN VAL 70 5.84 +/- 1.47 4.724% * 0.3884% (0.60 0.02 0.02) = 0.020% HB2 SER 37 - HN VAL 70 9.90 +/- 0.69 0.067% * 0.5911% (0.91 0.02 0.02) = 0.000% HA VAL 18 - HN VAL 70 9.03 +/- 0.66 0.120% * 0.1597% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 70 13.93 +/- 0.66 0.008% * 0.2633% (0.41 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 70 15.99 +/- 0.46 0.003% * 0.4650% (0.72 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 70 18.35 +/- 0.46 0.002% * 0.1780% (0.28 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 70 27.03 +/- 0.63 0.000% * 0.1267% (0.20 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 432 (4.65, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.66, residual support = 139.1: O HA LEU 71 - HN LEU 71 2.90 +/- 0.01 99.879% * 99.8207% (1.00 6.66 139.09) = 100.000% kept HA VAL 43 - HN LEU 71 9.06 +/- 0.20 0.109% * 0.0668% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN LEU 71 13.24 +/- 0.50 0.012% * 0.1126% (0.38 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 433 (4.01, 8.15, 128.27 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.17, residual support = 32.2: O HA VAL 70 - HN LEU 71 2.24 +/- 0.02 99.633% * 98.1689% (1.00 5.17 32.22) = 99.999% kept HB2 SER 37 - HN LEU 71 7.32 +/- 0.83 0.112% * 0.1849% (0.49 0.02 0.02) = 0.000% HA1 GLY 16 - HN LEU 71 7.94 +/- 1.98 0.196% * 0.0752% (0.20 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 71 8.26 +/- 0.59 0.045% * 0.2609% (0.69 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 71 10.15 +/- 0.50 0.012% * 0.3295% (0.87 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 71 14.18 +/- 0.37 0.002% * 0.2758% (0.73 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 71 17.44 +/- 0.46 0.000% * 0.3798% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN LEU 71 23.16 +/- 0.64 0.000% * 0.2304% (0.61 0.02 0.02) = 0.000% HA SER 48 - HN LEU 71 23.82 +/- 0.50 0.000% * 0.0947% (0.25 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 434 (4.88, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.0, residual support = 2.75: HA VAL 41 - HN LEU 71 3.22 +/- 0.25 99.917% * 98.6149% (1.00 2.00 2.75) = 99.999% kept HA HIS 122 - HN LEU 71 11.28 +/- 0.83 0.074% * 0.8255% (0.84 0.02 0.02) = 0.001% HA PHE 45 - HN LEU 71 15.34 +/- 0.26 0.009% * 0.5596% (0.57 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 435 (8.93, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 2.31, residual support = 2.4: HN VAL 42 - HN LEU 71 4.56 +/- 0.20 91.244% * 80.1361% (0.61 2.34 2.44) = 98.398% kept HN LEU 73 - HN LEU 71 7.16 +/- 0.17 6.195% * 18.7549% (0.61 0.55 0.02) = 1.564% kept HN ILE 19 - HN LEU 71 8.41 +/- 0.54 2.560% * 1.1090% (0.98 0.02 0.02) = 0.038% Distance limit 4.35 A violated in 0 structures by 0.19 A, kept. Peak 436 (6.67, 9.36, 127.59 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 5.4, residual support = 86.6: QD PHE 72 - HN PHE 72 2.52 +/- 0.19 99.954% * 98.8779% (0.45 5.40 86.59) = 100.000% kept HD22 ASN 69 - HN PHE 72 9.83 +/- 0.74 0.032% * 0.5934% (0.73 0.02 0.02) = 0.000% QE PHE 45 - HN PHE 72 11.17 +/- 0.31 0.014% * 0.5287% (0.65 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 437 (5.26, 9.36, 127.59 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 5.12, residual support = 86.6: O HA PHE 72 - HN PHE 72 2.92 +/- 0.01 100.000% *100.0000% (0.53 5.12 86.59) = 100.000% kept Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 438 (4.65, 9.36, 127.59 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.28, residual support = 19.7: O HA LEU 71 - HN PHE 72 2.19 +/- 0.02 99.906% * 99.7741% (1.00 5.28 19.74) = 100.000% kept HA VAL 43 - HN PHE 72 7.29 +/- 0.19 0.074% * 0.0841% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN PHE 72 9.23 +/- 0.51 0.019% * 0.1418% (0.38 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 439 (4.83, 9.36, 127.59 ppm): 5 chemical-shift based assignments, quality = 0.444, support = 0.02, residual support = 0.02: HA PHE 45 - HN PHE 72 12.49 +/- 0.30 68.736% * 7.2068% (0.18 0.02 0.02) = 42.891% kept HA THR 23 - HN PHE 72 16.74 +/- 0.46 12.021% * 29.8815% (0.73 0.02 0.02) = 31.101% kept HA ASP- 78 - HN PHE 72 21.12 +/- 0.21 2.939% * 39.7133% (0.97 0.02 0.02) = 10.108% kept HA LEU 80 - HN PHE 72 18.32 +/- 0.60 7.028% * 14.0368% (0.34 0.02 0.02) = 8.541% kept HB THR 23 - HN PHE 72 17.51 +/- 0.66 9.277% * 9.1616% (0.22 0.02 0.02) = 7.359% kept Distance limit 4.23 A violated in 20 structures by 7.50 A, eliminated. Peak unassigned. Peak 440 (7.61, 8.95, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.484, support = 0.764, residual support = 0.73: QE PHE 60 - HN LEU 73 4.12 +/- 2.24 91.360% * 68.9485% (0.49 0.77 0.74) = 98.427% kept HN LEU 63 - HN LEU 73 9.82 +/- 0.58 3.679% * 22.6891% (0.41 0.30 0.02) = 1.304% kept HZ2 TRP 87 - HN LEU 73 10.26 +/- 0.55 3.630% * 3.6353% (0.99 0.02 0.02) = 0.206% HD21 ASN 28 - HN LEU 73 12.30 +/- 0.56 1.018% * 3.5951% (0.98 0.02 0.02) = 0.057% HN ILE 56 - HN LEU 73 14.85 +/- 0.47 0.314% * 1.1320% (0.31 0.02 0.02) = 0.006% Distance limit 4.34 A violated in 6 structures by 0.86 A, kept. Peak 441 (5.57, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 6.24, residual support = 163.4: O HA LEU 73 - HN LEU 73 2.93 +/- 0.01 100.000% *100.0000% (0.95 6.24 163.44) = 100.000% kept Distance limit 3.68 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 = 5.1, residual support = 38.6: O HA PHE 72 - HN LEU 73 2.30 +/- 0.03 100.000% *100.0000% (0.53 5.10 38.59) = 100.000% kept Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 443 (4.66, 8.95, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.526, support = 3.82, residual support = 8.33: HA VAL 43 - HN LEU 73 2.89 +/- 0.23 98.522% * 98.5800% (0.53 3.82 8.33) = 99.991% kept HA LEU 71 - HN LEU 73 6.24 +/- 0.07 1.044% * 0.8199% (0.84 0.02 0.02) = 0.009% HA ALA 20 - HN LEU 73 7.47 +/- 0.41 0.397% * 0.1329% (0.14 0.02 0.02) = 0.001% HA ASN 69 - HN LEU 73 12.14 +/- 0.21 0.020% * 0.2729% (0.28 0.02 0.02) = 0.000% HA HIS 22 - HN LEU 73 12.49 +/- 0.58 0.017% * 0.1943% (0.20 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 444 (7.90, 8.48, 121.30 ppm): 5 chemical-shift based assignments, quality = 0.124, support = 3.6, residual support = 9.63: T HN CYS 21 - HN LYS+ 74 3.11 +/- 0.37 99.969% * 95.8247% (0.12 10.00 3.60 9.63) = 100.000% kept T HN ILE 119 - HN LYS+ 74 17.48 +/- 0.39 0.004% * 3.0978% (0.40 10.00 0.02 0.02) = 0.000% HN ILE 89 - HN LYS+ 74 14.31 +/- 0.42 0.013% * 0.4381% (0.57 1.00 0.02 0.02) = 0.000% HN SER 37 - HN LYS+ 74 15.40 +/- 0.46 0.009% * 0.5176% (0.67 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN LYS+ 74 16.23 +/- 0.33 0.006% * 0.1218% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 445 (8.94, 8.48, 121.30 ppm): 4 chemical-shift based assignments, quality = 0.557, support = 3.75, residual support = 13.8: T HN ILE 19 - HN LYS+ 74 4.00 +/- 0.39 63.567% * 73.2521% (0.54 10.00 3.25 8.58) = 83.101% kept HN LEU 73 - HN LYS+ 74 4.42 +/- 0.03 35.536% * 26.6430% (0.64 1.00 6.20 39.69) = 16.897% kept HN VAL 42 - HN LYS+ 74 8.27 +/- 0.27 0.886% * 0.0860% (0.64 1.00 0.02 0.02) = 0.001% HN LYS+ 106 - HN LYS+ 74 17.05 +/- 0.31 0.011% * 0.0190% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 446 (5.56, 8.48, 121.30 ppm): 1 chemical-shift based assignment, quality = 0.684, support = 5.48, residual support = 39.7: O HA LEU 73 - HN LYS+ 74 2.34 +/- 0.11 100.000% *100.0000% (0.68 5.48 39.69) = 100.000% kept Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 447 (4.90, 8.48, 121.30 ppm): 4 chemical-shift based assignments, quality = 0.197, support = 6.08, residual support = 178.2: O HA LYS+ 74 - HN LYS+ 74 2.93 +/- 0.01 99.900% * 98.1523% (0.20 6.08 178.18) = 100.000% kept HA VAL 41 - HN LYS+ 74 9.39 +/- 0.25 0.094% * 0.2298% (0.14 0.02 0.02) = 0.000% HA MET 92 - HN LYS+ 74 15.90 +/- 0.71 0.004% * 1.0071% (0.61 0.02 0.02) = 0.000% HA HIS 122 - HN LYS+ 74 18.04 +/- 0.72 0.002% * 0.6108% (0.37 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 448 (4.63, 8.48, 121.30 ppm): 2 chemical-shift based assignments, quality = 0.684, support = 3.74, residual support = 8.2: HA ALA 20 - HN LYS+ 74 3.35 +/- 0.40 99.684% * 99.7095% (0.68 3.74 8.20) = 99.999% kept HA LEU 71 - HN LYS+ 74 9.02 +/- 0.28 0.316% * 0.2905% (0.37 0.02 0.02) = 0.001% Distance limit 3.56 A violated in 0 structures by 0.05 A, kept. Peak 449 (4.91, 8.53, 128.95 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 5.99, residual support = 27.9: O HA LYS+ 74 - HN VAL 75 2.23 +/- 0.03 99.994% * 99.3325% (0.61 5.99 27.86) = 100.000% kept HA MET 92 - HN VAL 75 11.67 +/- 0.75 0.006% * 0.5457% (1.00 0.02 0.02) = 0.000% HA HIS 122 - HN VAL 75 18.75 +/- 0.61 0.000% * 0.1218% (0.22 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 450 (4.99, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.223, support = 3.73, residual support = 36.2: O HA ASP- 76 - HN ASP- 76 2.88 +/- 0.02 99.999% * 97.6552% (0.22 3.73 36.19) = 100.000% kept HA LEU 67 - HN ASP- 76 21.16 +/- 0.74 0.001% * 2.3448% (1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.50, 9.14, 128.89 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 3.42, residual support = 9.35: O HA VAL 107 - HN VAL 108 2.20 +/- 0.01 99.933% * 97.6608% (0.65 3.42 9.35) = 100.000% kept HA LYS+ 111 - HN VAL 108 7.64 +/- 0.29 0.059% * 0.1747% (0.20 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 108 11.90 +/- 0.97 0.005% * 0.7067% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 108 13.01 +/- 0.44 0.002% * 0.6062% (0.69 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 108 19.76 +/- 0.37 0.000% * 0.8517% (0.97 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 452 (8.52, 9.27, 119.07 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.61, residual support = 29.2: T HN ASP- 78 - HN THR 77 2.71 +/- 0.08 99.182% * 99.9203% (0.98 10.00 5.61 29.19) = 99.999% kept HN VAL 75 - HN THR 77 6.05 +/- 0.16 0.817% * 0.0618% (0.61 1.00 0.02 0.34) = 0.001% HN LYS+ 112 - HN THR 77 18.05 +/- 0.40 0.001% * 0.0179% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 453 (9.28, 8.52, 119.25 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 5.61, residual support = 29.2: T HN THR 77 - HN ASP- 78 2.71 +/- 0.08 100.000% *100.0000% (1.00 10.00 5.61 29.19) = 100.000% kept Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 454 (8.02, 8.52, 119.25 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.75, residual support = 17.1: T HN GLU- 79 - HN ASP- 78 2.54 +/- 0.12 99.973% * 99.9158% (0.99 10.00 3.75 17.06) = 100.000% kept HN THR 94 - HN ASP- 78 10.10 +/- 0.42 0.027% * 0.0842% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 455 (8.53, 8.02, 121.50 ppm): 2 chemical-shift based assignments, quality = 0.563, support = 3.75, residual support = 17.1: T HN ASP- 78 - HN GLU- 79 2.54 +/- 0.12 99.896% * 99.9001% (0.56 10.00 3.75 17.06) = 100.000% kept HN VAL 75 - HN GLU- 79 8.07 +/- 0.23 0.104% * 0.0999% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 458 (4.27, 8.02, 121.50 ppm): 9 chemical-shift based assignments, quality = 0.604, support = 4.22, residual support = 55.3: O HA GLU- 79 - HN GLU- 79 2.90 +/- 0.03 97.228% * 97.3491% (0.60 4.22 55.34) = 99.992% kept HB THR 77 - HN GLU- 79 5.33 +/- 0.29 2.714% * 0.2823% (0.37 0.02 0.02) = 0.008% HA SER 85 - HN GLU- 79 11.44 +/- 0.34 0.027% * 0.2823% (0.37 0.02 0.02) = 0.000% HA ASP- 44 - HN GLU- 79 12.00 +/- 0.20 0.020% * 0.2448% (0.32 0.02 0.02) = 0.000% HA1 GLY 51 - HN GLU- 79 15.03 +/- 0.53 0.005% * 0.4561% (0.60 0.02 0.02) = 0.000% HA ALA 57 - HN GLU- 79 14.96 +/- 0.61 0.005% * 0.3556% (0.47 0.02 0.02) = 0.000% HA ILE 103 - HN GLU- 79 21.00 +/- 0.40 0.001% * 0.3379% (0.44 0.02 0.02) = 0.000% HA THR 39 - HN GLU- 79 25.51 +/- 0.28 0.000% * 0.4654% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN GLU- 79 29.69 +/- 3.80 0.000% * 0.2265% (0.30 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 459 (4.86, 8.02, 121.50 ppm): 4 chemical-shift based assignments, quality = 0.0825, support = 3.67, residual support = 17.1: O HA ASP- 78 - HN GLU- 79 3.51 +/- 0.08 99.089% * 93.5409% (0.08 3.67 17.06) = 99.963% kept HA PHE 45 - HN GLU- 79 7.69 +/- 0.20 0.907% * 3.7325% (0.60 0.02 0.02) = 0.037% HA VAL 41 - HN GLU- 79 19.09 +/- 0.36 0.004% * 1.9813% (0.32 0.02 0.02) = 0.000% HA HIS 122 - HN GLU- 79 26.41 +/- 0.66 0.001% * 0.7453% (0.12 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 460 (5.00, 9.27, 119.07 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 4.53, residual support = 11.7: O HA ASP- 76 - HN THR 77 2.26 +/- 0.01 100.000% * 99.2768% (0.53 4.53 11.71) = 100.000% kept HA LEU 67 - HN THR 77 22.66 +/- 0.76 0.000% * 0.7232% (0.87 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 461 (4.58, 9.27, 119.07 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 1.22, residual support = 2.44: HA ALA 47 - HN THR 77 3.18 +/- 0.16 99.140% * 88.9665% (0.57 1.22 2.44) = 99.977% kept HA CYS 50 - HN THR 77 7.40 +/- 0.30 0.637% * 2.5216% (0.98 0.02 0.02) = 0.018% HA TRP 49 - HN THR 77 9.91 +/- 0.18 0.110% * 2.2315% (0.87 0.02 0.02) = 0.003% HA CYS 21 - HN THR 77 11.05 +/- 0.28 0.058% * 1.7671% (0.69 0.02 0.02) = 0.001% HA1 GLY 109 - HN THR 77 13.28 +/- 0.63 0.020% * 2.4826% (0.97 0.02 0.02) = 0.001% HA VAL 108 - HN THR 77 12.06 +/- 0.45 0.035% * 1.1533% (0.45 0.02 0.02) = 0.000% HA LYS+ 102 - HN THR 77 21.89 +/- 0.44 0.001% * 0.8775% (0.34 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 462 (4.45, 9.27, 119.07 ppm): 7 chemical-shift based assignments, quality = 0.259, support = 1.2, residual support = 11.7: HA THR 46 - HN THR 77 4.65 +/- 0.23 66.627% * 80.8939% (0.25 1.22 12.00) = 97.796% kept HA GLN 90 - HN THR 77 5.87 +/- 1.66 33.113% * 3.6403% (0.69 0.02 0.02) = 2.187% kept HA ALA 110 - HN THR 77 12.99 +/- 0.43 0.136% * 3.0004% (0.57 0.02 0.02) = 0.007% HA VAL 42 - HN THR 77 14.89 +/- 0.22 0.059% * 4.5970% (0.87 0.02 0.02) = 0.005% HA PHE 55 - HN THR 77 15.64 +/- 0.50 0.045% * 4.5970% (0.87 0.02 0.02) = 0.004% HA GLN 17 - HN THR 77 18.11 +/- 0.57 0.018% * 1.6357% (0.31 0.02 0.02) = 0.001% HA SER 37 - HN THR 77 26.46 +/- 0.61 0.002% * 1.6357% (0.31 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.18 A, kept. Peak 463 (4.29, 9.27, 119.07 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 4.0, residual support = 37.7: O HB THR 77 - HN THR 77 3.49 +/- 0.01 97.991% * 95.9406% (0.76 4.00 37.68) = 99.995% kept HA GLU- 79 - HN THR 77 7.04 +/- 0.10 1.449% * 0.1744% (0.28 0.02 0.02) = 0.003% HA ASP- 44 - HN THR 77 8.91 +/- 0.21 0.357% * 0.5239% (0.84 0.02 0.02) = 0.002% HA SER 85 - HN THR 77 11.02 +/- 0.54 0.103% * 0.4793% (0.76 0.02 0.02) = 0.001% HA ASP- 86 - HN THR 77 13.82 +/- 0.43 0.026% * 0.5022% (0.80 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 77 11.82 +/- 0.32 0.065% * 0.0968% (0.15 0.02 0.02) = 0.000% HA ILE 103 - HN THR 77 18.99 +/- 0.34 0.004% * 0.4058% (0.65 0.02 0.02) = 0.000% HA GLU- 14 - HN THR 77 22.93 +/- 1.41 0.001% * 0.4555% (0.73 0.02 0.02) = 0.000% HA LEU 104 - HN THR 77 22.31 +/- 0.34 0.001% * 0.2139% (0.34 0.02 0.02) = 0.000% HA ALA 12 - HN THR 77 27.93 +/- 2.43 0.000% * 0.5239% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN THR 77 29.86 +/- 3.56 0.000% * 0.5441% (0.87 0.02 0.02) = 0.000% HA THR 39 - HN THR 77 24.20 +/- 0.22 0.001% * 0.1396% (0.22 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 465 (8.07, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 5.11, residual support = 32.5: T HN LEU 80 - HN LYS+ 81 3.53 +/- 0.39 96.375% * 98.5772% (0.65 10.00 5.11 32.52) = 99.997% kept HN SER 85 - HN LYS+ 81 6.27 +/- 0.14 3.603% * 0.0683% (0.45 1.00 0.02 0.02) = 0.003% T HN ALA 34 - HN LYS+ 81 19.61 +/- 0.72 0.004% * 1.1646% (0.76 10.00 0.02 0.02) = 0.000% HN GLN 32 - HN LYS+ 81 17.15 +/- 0.69 0.008% * 0.1273% (0.84 1.00 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 81 16.85 +/- 0.64 0.010% * 0.0626% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.07 A, kept. Peak 466 (8.64, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.75, residual support = 11.8: T HN SER 82 - HN LYS+ 81 2.63 +/- 0.14 99.905% * 99.8569% (1.00 10.00 3.75 11.83) = 100.000% kept HN GLN 90 - HN LYS+ 81 8.79 +/- 1.15 0.094% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN LYS+ 81 24.57 +/- 0.88 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN LYS+ 81 21.25 +/- 0.54 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HN SER 117 - HN LYS+ 81 27.27 +/- 0.44 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 467 (4.82, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.45, residual support = 32.5: O HA LEU 80 - HN LYS+ 81 2.62 +/- 0.18 98.955% * 98.5635% (0.69 5.45 32.52) = 99.995% kept HA ASP- 78 - HN LYS+ 81 6.12 +/- 0.42 0.672% * 0.4977% (0.95 0.02 0.53) = 0.003% HA THR 23 - HN LYS+ 81 7.05 +/- 0.44 0.304% * 0.5157% (0.98 0.02 0.02) = 0.002% HB THR 23 - HN LYS+ 81 8.99 +/- 0.54 0.068% * 0.2768% (0.53 0.02 0.02) = 0.000% HA ASP- 105 - HN LYS+ 81 22.87 +/- 0.41 0.000% * 0.1463% (0.28 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 468 (4.10, 7.29, 121.74 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.3, residual support = 100.3: O HA LYS+ 81 - HN LYS+ 81 2.80 +/- 0.05 99.988% * 98.8982% (0.99 5.30 100.26) = 100.000% kept HA ASN 28 - HN LYS+ 81 13.00 +/- 0.57 0.010% * 0.0838% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HN LYS+ 81 20.30 +/- 0.78 0.001% * 0.2733% (0.73 0.02 0.02) = 0.000% HA GLU- 36 - HN LYS+ 81 25.16 +/- 0.63 0.000% * 0.3560% (0.95 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 81 22.62 +/- 0.42 0.000% * 0.0745% (0.20 0.02 0.02) = 0.000% HA ALA 124 - HN LYS+ 81 33.47 +/- 1.01 0.000% * 0.3143% (0.84 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 469 (4.17, 8.64, 114.33 ppm): 6 chemical-shift based assignments, quality = 0.249, support = 3.93, residual support = 33.5: O HA SER 82 - HN SER 82 2.78 +/- 0.02 99.961% * 93.7648% (0.25 3.93 33.53) = 99.999% kept HA GLU- 25 - HN SER 82 10.89 +/- 0.53 0.029% * 1.5331% (0.80 0.02 0.02) = 0.000% HA THR 26 - HN SER 82 13.69 +/- 0.48 0.007% * 0.7186% (0.38 0.02 0.02) = 0.000% HA ILE 19 - HN SER 82 18.66 +/- 0.45 0.001% * 1.8477% (0.97 0.02 0.02) = 0.000% HA CYS 53 - HN SER 82 18.81 +/- 0.60 0.001% * 1.8767% (0.98 0.02 0.02) = 0.000% HA GLU- 114 - HN SER 82 26.03 +/- 0.50 0.000% * 0.2591% (0.14 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 470 (4.78, 8.64, 114.33 ppm): 2 chemical-shift based assignments, quality = 0.201, support = 0.02, residual support = 0.02: HB THR 23 - HN SER 82 9.68 +/- 0.49 99.303% * 32.4951% (0.20 0.02 0.02) = 98.563% kept HA ASP- 105 - HN SER 82 22.28 +/- 0.42 0.697% * 67.5049% (0.41 0.02 0.02) = 1.437% kept Distance limit 4.11 A violated in 20 structures by 5.55 A, eliminated. Peak unassigned. Peak 471 (6.59, 8.64, 114.33 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 21.7: T HN VAL 83 - HN SER 82 2.69 +/- 0.07 99.998% * 99.9274% (1.00 10.00 5.62 21.71) = 100.000% kept HN CYS 50 - HN SER 82 16.13 +/- 0.64 0.002% * 0.0726% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 472 (7.29, 8.64, 114.33 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.75, residual support = 11.8: HN LYS+ 81 - HN SER 82 2.63 +/- 0.14 99.984% * 99.2018% (1.00 3.75 11.83) = 100.000% kept HE3 TRP 27 - HN SER 82 11.74 +/- 0.64 0.014% * 0.1179% (0.22 0.02 0.02) = 0.000% QD PHE 60 - HN SER 82 16.97 +/- 0.41 0.001% * 0.4241% (0.80 0.02 0.02) = 0.000% QD PHE 55 - HN SER 82 22.18 +/- 0.81 0.000% * 0.0928% (0.18 0.02 0.02) = 0.000% HN LYS+ 66 - HN SER 82 27.11 +/- 0.43 0.000% * 0.1635% (0.31 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 473 (7.58, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.748, support = 7.54, residual support = 40.6: T HN ALA 84 - HN VAL 83 2.66 +/- 0.05 99.997% * 99.6823% (0.75 10.00 7.54 40.56) = 100.000% kept HE21 GLN 32 - HN VAL 83 16.98 +/- 1.85 0.002% * 0.0840% (0.63 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HN VAL 83 20.71 +/- 0.48 0.000% * 0.0997% (0.75 1.00 0.02 0.02) = 0.000% HN ILE 56 - HN VAL 83 20.66 +/- 0.60 0.000% * 0.0730% (0.55 1.00 0.02 0.02) = 0.000% HN LEU 63 - HN VAL 83 22.51 +/- 0.47 0.000% * 0.0610% (0.46 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 474 (8.64, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.755, support = 5.62, residual support = 21.7: T HN SER 82 - HN VAL 83 2.69 +/- 0.07 99.904% * 99.8569% (0.75 10.00 5.62 21.71) = 100.000% kept HN GLN 90 - HN VAL 83 8.82 +/- 0.88 0.095% * 0.0375% (0.28 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN VAL 83 17.55 +/- 0.56 0.001% * 0.0222% (0.17 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN VAL 83 23.35 +/- 1.08 0.000% * 0.0525% (0.40 1.00 0.02 0.02) = 0.000% HN SER 117 - HN VAL 83 26.02 +/- 0.33 0.000% * 0.0308% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 475 (8.05, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.77, residual support = 20.7: T HN SER 85 - HN ALA 84 2.69 +/- 0.09 99.970% * 99.8725% (0.99 10.00 3.77 20.74) = 100.000% kept HN THR 94 - HN ALA 84 10.72 +/- 0.38 0.026% * 0.0224% (0.22 1.00 0.02 0.02) = 0.000% HN GLN 32 - HN ALA 84 15.54 +/- 0.55 0.003% * 0.0874% (0.87 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ALA 84 17.57 +/- 0.57 0.001% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 476 (6.59, 7.58, 119.96 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 7.54, residual support = 40.6: T HN VAL 83 - HN ALA 84 2.66 +/- 0.05 99.996% * 99.9274% (1.00 10.00 7.54 40.56) = 100.000% kept HN CYS 50 - HN ALA 84 14.62 +/- 0.50 0.004% * 0.0726% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 477 (4.11, 7.58, 119.96 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 2.25, residual support = 5.0: HA LYS+ 81 - HN ALA 84 3.36 +/- 0.14 99.915% * 95.6706% (0.80 2.25 5.00) = 100.000% kept HA ASN 28 - HN ALA 84 11.38 +/- 0.37 0.070% * 0.5179% (0.49 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 84 19.80 +/- 0.71 0.003% * 1.0269% (0.97 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 84 19.38 +/- 0.37 0.003% * 0.4771% (0.45 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 84 17.30 +/- 1.26 0.006% * 0.1864% (0.18 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 84 19.30 +/- 0.62 0.003% * 0.3284% (0.31 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 84 22.90 +/- 0.53 0.001% * 0.7309% (0.69 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 84 30.10 +/- 0.93 0.000% * 1.0617% (1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 478 (4.16, 6.59, 123.60 ppm): 6 chemical-shift based assignments, quality = 0.406, support = 0.02, residual support = 0.02: HA GLU- 25 - HN VAL 83 9.59 +/- 0.36 75.400% * 13.1508% (0.34 0.02 0.02) = 66.742% kept HA THR 26 - HN VAL 83 12.20 +/- 0.37 17.858% * 21.2999% (0.55 0.02 0.02) = 25.603% kept HA ILE 19 - HN VAL 83 17.06 +/- 0.46 2.405% * 20.1488% (0.52 0.02 0.02) = 3.262% kept HA CYS 53 - HN VAL 83 18.22 +/- 0.52 1.646% * 27.0775% (0.70 0.02 0.02) = 3.000% kept HA1 GLY 101 - HN VAL 83 17.22 +/- 1.33 2.417% * 7.3142% (0.19 0.02 0.02) = 1.190% kept HA GLU- 114 - HN VAL 83 24.54 +/- 0.40 0.273% * 11.0089% (0.28 0.02 0.02) = 0.203% Distance limit 4.11 A violated in 20 structures by 5.04 A, eliminated. Peak unassigned. Peak 479 (8.06, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 2.6, residual support = 5.2: T HN SER 85 - HN VAL 83 4.43 +/- 0.07 79.891% * 99.5391% (0.58 10.00 2.60 5.20) = 99.989% kept HN LEU 80 - HN VAL 83 5.60 +/- 0.21 19.986% * 0.0444% (0.26 1.00 0.02 0.02) = 0.011% HN GLN 32 - HN VAL 83 14.19 +/- 0.66 0.078% * 0.1300% (0.75 1.00 0.02 0.02) = 0.000% T HN CYS 53 - HN VAL 83 18.30 +/- 0.54 0.016% * 0.2281% (0.13 10.00 0.02 0.02) = 0.000% HN ALA 34 - HN VAL 83 16.78 +/- 0.71 0.028% * 0.0584% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.24 A, kept. Peak 480 (8.63, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.3, residual support = 6.92: HN SER 82 - HN ALA 84 3.82 +/- 0.05 93.691% * 99.2435% (0.87 4.30 6.92) = 99.975% kept HN GLN 90 - HN ALA 84 6.22 +/- 0.86 6.294% * 0.3652% (0.69 0.02 0.02) = 0.025% HN ILE 103 - HN ALA 84 16.86 +/- 0.52 0.013% * 0.2588% (0.49 0.02 0.02) = 0.000% HN GLY 16 - HN ALA 84 23.23 +/- 0.97 0.002% * 0.1326% (0.25 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 481 (8.32, 8.05, 111.48 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 3.33, residual support = 13.3: HN ASP- 86 - HN SER 85 2.64 +/- 0.09 99.994% * 97.4563% (0.80 3.33 13.31) = 100.000% kept HN GLN 30 - HN SER 85 15.95 +/- 0.33 0.002% * 0.6334% (0.87 0.02 0.02) = 0.000% HN GLU- 29 - HN SER 85 15.30 +/- 0.28 0.003% * 0.2741% (0.38 0.02 0.02) = 0.000% HN LYS+ 99 - HN SER 85 19.16 +/- 0.22 0.001% * 0.4724% (0.65 0.02 0.02) = 0.000% HE1 HIS 122 - HN SER 85 21.52 +/- 1.87 0.000% * 0.5303% (0.73 0.02 0.02) = 0.000% HN GLU- 14 - HN SER 85 28.43 +/- 1.14 0.000% * 0.6334% (0.87 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 482 (7.59, 8.05, 111.48 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 3.77, residual support = 20.7: HN ALA 84 - HN SER 85 2.69 +/- 0.09 99.887% * 97.8184% (0.90 3.77 20.74) = 100.000% kept HZ2 TRP 87 - HN SER 85 8.92 +/- 0.21 0.079% * 0.1013% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN SER 85 10.44 +/- 0.37 0.031% * 0.1786% (0.31 0.02 0.02) = 0.000% HN LYS+ 111 - HN SER 85 18.31 +/- 0.56 0.001% * 0.5189% (0.90 0.02 0.02) = 0.000% HN ILE 56 - HN SER 85 19.43 +/- 0.63 0.001% * 0.5671% (0.98 0.02 0.02) = 0.000% HE21 GLN 32 - HN SER 85 20.42 +/- 1.86 0.001% * 0.2816% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HN SER 85 22.59 +/- 0.37 0.000% * 0.5341% (0.92 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 483 (6.58, 8.05, 111.48 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 2.6, residual support = 5.2: T HN VAL 83 - HN SER 85 4.43 +/- 0.07 99.947% * 99.9526% (0.87 10.00 2.60 5.20) = 100.000% kept HN CYS 50 - HN SER 85 15.65 +/- 0.57 0.053% * 0.0474% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.45 A, kept. Peak 484 (4.29, 8.05, 111.48 ppm): 12 chemical-shift based assignments, quality = 0.982, support = 3.62, residual support = 17.9: O HA SER 85 - HN SER 85 2.76 +/- 0.03 97.196% * 72.4140% (0.99 3.65 18.09) = 99.120% kept HA ASP- 86 - HN SER 85 5.09 +/- 0.09 2.498% * 24.9802% (0.45 2.79 13.31) = 0.879% HB THR 77 - HN SER 85 7.73 +/- 0.66 0.238% * 0.3964% (0.99 0.02 0.02) = 0.001% HA GLU- 79 - HN SER 85 9.74 +/- 0.50 0.053% * 0.2426% (0.61 0.02 0.02) = 0.000% HA ASP- 44 - HN SER 85 12.56 +/- 0.30 0.011% * 0.3999% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HN SER 85 16.59 +/- 0.33 0.002% * 0.3783% (0.95 0.02 0.02) = 0.000% HA1 GLY 51 - HN SER 85 19.38 +/- 0.44 0.001% * 0.1644% (0.41 0.02 0.02) = 0.000% HA ALA 57 - HN SER 85 18.85 +/- 0.65 0.001% * 0.0700% (0.18 0.02 0.02) = 0.000% HA THR 39 - HN SER 85 24.26 +/- 0.33 0.000% * 0.2104% (0.53 0.02 0.02) = 0.000% HA MET 11 - HN SER 85 33.40 +/- 3.65 0.000% * 0.3990% (1.00 0.02 0.02) = 0.000% HA GLU- 14 - HN SER 85 28.10 +/- 1.24 0.000% * 0.1501% (0.38 0.02 0.02) = 0.000% HA ALA 12 - HN SER 85 32.04 +/- 2.46 0.000% * 0.1947% (0.49 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.547, support = 0.02, residual support = 0.02: HA THR 26 - HN SER 85 16.29 +/- 0.26 10.597% * 23.1039% (0.98 0.02 0.02) = 28.860% kept HA ASN 28 - HN SER 85 13.27 +/- 0.39 36.252% * 5.2476% (0.22 0.02 0.02) = 22.426% kept HA CYS 53 - HN SER 85 16.98 +/- 0.60 8.497% * 14.2963% (0.61 0.02 0.02) = 14.320% kept HA GLU- 25 - HN SER 85 13.87 +/- 0.39 27.856% * 4.1279% (0.18 0.02 0.02) = 13.555% kept HA1 GLY 101 - HN SER 85 18.03 +/- 1.15 6.021% * 13.3446% (0.57 0.02 0.02) = 9.471% kept HA GLU- 114 - HN SER 85 22.23 +/- 0.54 1.664% * 17.1158% (0.73 0.02 0.02) = 3.358% kept HA ILE 19 - HN SER 85 19.62 +/- 0.38 3.496% * 8.0401% (0.34 0.02 0.02) = 3.314% kept HA ALA 34 - HN SER 85 21.04 +/- 0.58 2.301% * 8.8463% (0.38 0.02 0.02) = 2.399% kept HA LEU 115 - HN SER 85 19.82 +/- 0.44 3.316% * 5.8774% (0.25 0.02 0.02) = 2.297% kept Distance limit 3.69 A violated in 20 structures by 7.51 A, eliminated. Peak unassigned. Peak 486 (8.05, 8.31, 124.24 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.33, residual support = 13.3: T HN SER 85 - HN ASP- 86 2.64 +/- 0.09 99.985% * 99.7141% (0.99 10.00 3.33 13.31) = 100.000% kept HN THR 94 - HN ASP- 86 11.95 +/- 0.36 0.012% * 0.0224% (0.22 1.00 0.02 0.02) = 0.000% HN GLN 32 - HN ASP- 86 15.76 +/- 0.57 0.002% * 0.0873% (0.87 1.00 0.02 0.02) = 0.000% T HN ALA 34 - HN ASP- 86 17.80 +/- 0.55 0.001% * 0.1762% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 487 (7.69, 8.31, 124.24 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 3.69, residual support = 22.4: HN TRP 87 - HN ASP- 86 2.70 +/- 0.03 99.695% * 98.7385% (0.95 3.69 22.41) = 99.999% kept HE3 TRP 87 - HN ASP- 86 7.09 +/- 0.09 0.305% * 0.1746% (0.31 0.02 22.41) = 0.001% HN GLN 17 - HN ASP- 86 23.79 +/- 0.65 0.000% * 0.5646% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - HN ASP- 86 26.06 +/- 1.28 0.000% * 0.5223% (0.92 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 488 (4.31, 8.31, 124.24 ppm): 9 chemical-shift based assignments, quality = 0.846, support = 4.03, residual support = 40.7: O HA ASP- 86 - HN ASP- 86 2.73 +/- 0.01 81.073% * 85.9298% (0.87 4.05 41.55) = 97.029% kept O HA SER 85 - HN ASP- 86 3.53 +/- 0.01 17.292% * 12.3221% (0.15 3.27 13.31) = 2.968% kept HA TRP 87 - HN ASP- 86 5.26 +/- 0.02 1.583% * 0.1359% (0.28 0.02 22.41) = 0.003% HB THR 77 - HN ASP- 86 9.79 +/- 0.62 0.041% * 0.0754% (0.15 0.02 0.02) = 0.000% HA ASP- 44 - HN ASP- 86 12.31 +/- 0.21 0.010% * 0.0967% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 86 18.45 +/- 0.45 0.001% * 0.4717% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 86 27.57 +/- 1.15 0.000% * 0.4512% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 86 31.30 +/- 2.49 0.000% * 0.4083% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 86 32.49 +/- 3.63 0.000% * 0.1088% (0.22 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 489 (8.31, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.69, residual support = 22.4: HN ASP- 86 - HN TRP 87 2.70 +/- 0.03 99.988% * 98.4310% (1.00 3.69 22.41) = 100.000% kept HN GLN 30 - HN TRP 87 15.03 +/- 0.28 0.003% * 0.5336% (1.00 0.02 0.02) = 0.000% HN GLU- 29 - HN TRP 87 14.95 +/- 0.28 0.003% * 0.3883% (0.73 0.02 0.02) = 0.000% HN LYS+ 99 - HN TRP 87 15.16 +/- 0.22 0.003% * 0.1651% (0.31 0.02 0.02) = 0.000% HE1 HIS 122 - HN TRP 87 18.00 +/- 2.20 0.001% * 0.2007% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HN TRP 87 27.11 +/- 1.12 0.000% * 0.2813% (0.53 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 490 (4.33, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.853, support = 3.99, residual support = 63.1: O HA TRP 87 - HN TRP 87 2.94 +/- 0.00 77.092% * 79.9161% (0.90 4.03 66.02) = 93.280% kept O HA ASP- 86 - HN TRP 87 3.60 +/- 0.01 22.904% * 19.3788% (0.25 3.51 22.41) = 6.720% kept HA LEU 104 - HN TRP 87 16.10 +/- 0.44 0.003% * 0.3040% (0.69 0.02 0.02) = 0.000% HA PHE 59 - HN TRP 87 19.93 +/- 0.51 0.001% * 0.1661% (0.38 0.02 0.02) = 0.000% HA GLU- 14 - HN TRP 87 26.88 +/- 1.10 0.000% * 0.1366% (0.31 0.02 0.02) = 0.000% HA ALA 12 - HN TRP 87 30.91 +/- 2.36 0.000% * 0.0985% (0.22 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 491 (7.73, 10.56, 128.74 ppm): 6 chemical-shift based assignments, quality = 0.293, support = 1.88, residual support = 66.0: O HD1 TRP 87 - HE1 TRP 87 2.64 +/- 0.00 98.687% * 25.1463% (0.28 1.88 66.02) = 96.569% kept HE3 TRP 87 - HE1 TRP 87 5.48 +/- 0.00 1.227% * 71.8096% (0.73 2.05 66.02) = 3.428% kept HN TRP 27 - HE1 TRP 87 9.07 +/- 0.31 0.061% * 0.8635% (0.90 0.02 6.25) = 0.002% HN ALA 91 - HE1 TRP 87 10.75 +/- 0.49 0.023% * 0.9543% (0.99 0.02 0.02) = 0.001% HN ALA 61 - HE1 TRP 87 17.24 +/- 0.44 0.001% * 0.9292% (0.97 0.02 0.02) = 0.000% HN THR 39 - HE1 TRP 87 16.81 +/- 0.47 0.002% * 0.2972% (0.31 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 492 (6.74, 10.56, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 2.0, residual support = 6.25: HZ2 TRP 27 - HE1 TRP 87 3.63 +/- 0.51 99.986% * 99.7535% (0.80 2.00 6.25) = 100.000% kept HZ PHE 72 - HE1 TRP 87 16.68 +/- 0.65 0.014% * 0.2465% (0.20 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.03 A, kept. Peak 493 (4.31, 7.82, 121.71 ppm): 9 chemical-shift based assignments, quality = 0.317, support = 2.76, residual support = 4.4: O HA TRP 87 - HN ALA 88 3.19 +/- 0.03 29.698% * 75.0462% (0.28 2.97 4.76) = 92.305% kept HA ASP- 86 - HN ALA 88 3.89 +/- 0.07 9.025% * 18.6830% (0.87 0.24 0.02) = 6.984% kept HA SER 85 - HN ALA 88 2.82 +/- 0.05 61.234% * 0.2802% (0.15 0.02 0.02) = 0.711% HB THR 77 - HN ALA 88 10.11 +/- 0.33 0.030% * 0.2802% (0.15 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 88 11.82 +/- 0.32 0.012% * 0.3594% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 88 16.81 +/- 0.54 0.001% * 1.7528% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 88 28.97 +/- 1.05 0.000% * 1.6766% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 88 33.08 +/- 2.31 0.000% * 1.5171% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ALA 88 34.27 +/- 3.44 0.000% * 0.4044% (0.22 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 494 (4.32, 7.91, 118.70 ppm): 6 chemical-shift based assignments, quality = 0.601, support = 0.825, residual support = 16.7: HA TRP 87 - HN ILE 89 4.42 +/- 0.17 84.585% * 66.4476% (0.61 0.86 18.00) = 92.899% kept HA ASP- 86 - HN ILE 89 5.90 +/- 0.14 15.372% * 27.9416% (0.53 0.42 0.02) = 7.099% kept HA LEU 104 - HN ILE 89 16.96 +/- 0.66 0.027% * 2.4197% (0.95 0.02 0.02) = 0.001% HA PHE 59 - HN ILE 89 18.90 +/- 0.55 0.014% * 0.3947% (0.15 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 89 27.57 +/- 1.06 0.001% * 1.5514% (0.61 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 89 32.00 +/- 2.15 0.001% * 1.2451% (0.49 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.19 A, kept. Peak 495 (7.72, 8.62, 127.39 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 6.75, residual support = 32.1: HN ALA 91 - HN GLN 90 2.79 +/- 0.41 99.934% * 99.1370% (0.92 6.75 32.08) = 100.000% kept HE3 TRP 87 - HN GLN 90 10.31 +/- 0.18 0.054% * 0.3071% (0.97 0.02 0.02) = 0.000% HN TRP 27 - HN GLN 90 14.73 +/- 1.30 0.008% * 0.1930% (0.61 0.02 0.02) = 0.000% HN ALA 61 - HN GLN 90 16.43 +/- 0.85 0.004% * 0.3071% (0.97 0.02 0.02) = 0.000% HN GLN 17 - HN GLN 90 22.31 +/- 1.00 0.001% * 0.0557% (0.18 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.07 A, kept. Peak 496 (4.48, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.361, support = 5.42, residual support = 87.6: O HA GLN 90 - HN GLN 90 2.36 +/- 0.27 97.614% * 37.4181% (0.34 5.49 89.85) = 96.162% kept HA ALA 91 - HN GLN 90 4.93 +/- 0.44 2.363% * 61.6794% (0.87 3.56 32.08) = 3.838% kept HA VAL 107 - HN GLN 90 12.62 +/- 0.97 0.009% * 0.3857% (0.97 0.02 0.02) = 0.000% HA ALA 110 - HN GLN 90 11.73 +/- 0.60 0.010% * 0.1792% (0.45 0.02 0.02) = 0.000% HA TRP 27 - HN GLN 90 14.19 +/- 1.30 0.002% * 0.2585% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 90 17.18 +/- 0.69 0.001% * 0.0791% (0.20 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 497 (6.79, 7.39, 112.01 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 1.0, residual support = 89.8: O T HE22 GLN 90 - HE21 GLN 90 1.73 +/- 0.00 100.000% * 98.1366% (0.92 10.00 1.00 89.85) = 100.000% kept T HE22 GLN 32 - HE21 GLN 90 25.91 +/- 2.21 0.000% * 1.7760% (0.83 10.00 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 90 27.69 +/- 2.94 0.000% * 0.0874% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 498 (7.38, 6.80, 112.00 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 1.0, residual support = 89.8: O HE21 GLN 90 - HE22 GLN 90 1.73 +/- 0.00 99.972% * 94.3291% (0.76 1.00 89.85) = 100.000% kept HD21 ASN 35 - HE22 GLN 32 7.89 +/- 1.32 0.026% * 0.6127% (0.25 0.02 6.87) = 0.000% HD1 TRP 49 - HE22 GLN 90 12.99 +/- 2.08 0.001% * 0.3809% (0.15 0.02 0.02) = 0.000% HD2 HIS 22 - HE22 GLN 90 19.23 +/- 4.20 0.000% * 0.6156% (0.25 0.02 0.02) = 0.000% HD2 HIS 22 - HE22 GLN 32 17.00 +/- 1.88 0.000% * 0.2362% (0.10 0.02 0.02) = 0.000% HD21 ASN 35 - HE22 GLN 90 24.09 +/- 2.08 0.000% * 1.5970% (0.65 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 90 20.24 +/- 1.29 0.000% * 0.5496% (0.22 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 32 25.91 +/- 2.21 0.000% * 0.7238% (0.29 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 90 27.05 +/- 2.62 0.000% * 0.4323% (0.18 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 32 30.49 +/- 0.96 0.000% * 0.2109% (0.09 0.02 0.02) = 0.000% HD1 TRP 49 - HE22 GLN 32 30.46 +/- 1.02 0.000% * 0.1461% (0.06 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 32 33.48 +/- 0.90 0.000% * 0.1659% (0.07 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 499 (8.62, 7.72, 122.85 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.75, residual support = 32.1: T HN GLN 90 - HN ALA 91 2.79 +/- 0.41 99.615% * 99.6698% (0.95 10.00 6.75 32.08) = 100.000% kept HN GLY 109 - HN ALA 91 7.79 +/- 1.06 0.281% * 0.0554% (0.53 1.00 0.02 0.02) = 0.000% T HN GLN 90 - HN TRP 27 14.73 +/- 1.30 0.008% * 0.1232% (0.12 10.00 0.02 0.02) = 0.000% HN SER 82 - HN ALA 91 11.02 +/- 0.70 0.041% * 0.0235% (0.22 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 18.51 +/- 0.54 0.002% * 0.1054% (1.00 1.00 0.02 0.02) = 0.000% HN SER 82 - HN TRP 27 10.43 +/- 0.49 0.051% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 18.66 +/- 0.59 0.002% * 0.0130% (0.12 1.00 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 20.87 +/- 0.47 0.001% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.10 A, kept. Peak 500 (5.58, 7.72, 122.85 ppm): 2 chemical-shift based assignments, quality = 0.169, support = 0.02, residual support = 7.76: HA LEU 73 - HN TRP 27 9.08 +/- 0.49 97.754% * 10.9973% (0.08 0.02 9.20) = 84.324% kept HA LEU 73 - HN ALA 91 17.19 +/- 0.73 2.246% * 89.0027% (0.65 0.02 0.02) = 15.676% kept Distance limit 4.22 A violated in 20 structures by 4.83 A, eliminated. Peak unassigned. Peak 501 (4.49, 7.72, 122.85 ppm): 10 chemical-shift based assignments, quality = 0.783, support = 3.01, residual support = 32.6: O HA ALA 91 - HN ALA 91 2.92 +/- 0.02 41.177% * 80.1195% (1.00 2.46 12.28) = 75.605% kept O HA TRP 27 - HN TRP 27 2.75 +/- 0.02 58.789% * 18.1065% (0.12 4.74 95.49) = 24.394% kept HA VAL 107 - HN ALA 91 12.40 +/- 0.99 0.009% * 0.6187% (0.95 0.02 0.02) = 0.000% HA ALA 110 - HN ALA 91 11.10 +/- 0.86 0.016% * 0.1145% (0.18 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 12.71 +/- 0.64 0.006% * 0.2231% (0.34 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 16.80 +/- 0.80 0.001% * 0.6187% (0.95 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 18.85 +/- 0.61 0.001% * 0.0806% (0.12 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 21.69 +/- 0.35 0.000% * 0.0765% (0.12 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 23.91 +/- 0.49 0.000% * 0.0276% (0.04 0.02 0.02) = 0.000% HA ALA 110 - HN TRP 27 22.13 +/- 0.46 0.000% * 0.0142% (0.02 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 503 (4.88, 8.46, 118.59 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 4.21, residual support = 62.0: O HA MET 92 - HN MET 92 2.22 +/- 0.12 99.985% * 96.2390% (0.25 4.21 61.95) = 100.000% kept HA PHE 45 - HN MET 92 9.79 +/- 0.32 0.015% * 0.4574% (0.25 0.02 0.02) = 0.000% HA VAL 41 - HN MET 92 21.59 +/- 0.29 0.000% * 1.4690% (0.80 0.02 0.02) = 0.000% HA HIS 122 - HN MET 92 24.22 +/- 0.42 0.000% * 1.8345% (1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 504 (4.50, 8.46, 118.59 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 2.89, residual support = 8.95: O HA ALA 91 - HN MET 92 2.23 +/- 0.08 99.966% * 97.8873% (0.80 2.89 8.95) = 100.000% kept HA PRO 52 - HN MET 92 8.97 +/- 0.60 0.027% * 0.5812% (0.69 0.02 0.02) = 0.000% HA VAL 107 - HN MET 92 13.05 +/- 0.44 0.003% * 0.5474% (0.65 0.02 0.02) = 0.000% HA LYS+ 111 - HN MET 92 12.44 +/- 0.52 0.003% * 0.1675% (0.20 0.02 0.02) = 0.000% HA TRP 27 - HN MET 92 18.80 +/- 0.34 0.000% * 0.8166% (0.97 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 505 (8.75, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.3, residual support = 27.1: T HN PHE 45 - HN THR 94 3.04 +/- 0.22 97.437% * 99.8946% (0.95 10.00 3.30 27.14) = 99.997% kept HN ALA 110 - HN THR 94 5.68 +/- 0.28 2.563% * 0.1054% (1.00 1.00 0.02 0.02) = 0.003% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 506 (5.60, 8.03, 115.19 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: HA LYS+ 106 - HN THR 94 8.72 +/- 0.26 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.15 A violated in 20 structures by 4.57 A, eliminated. Peak unassigned. Peak 507 (5.04, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.223, support = 4.09, residual support = 15.5: O HA PRO 93 - HN THR 94 2.21 +/- 0.05 99.960% * 99.5671% (0.22 4.09 15.48) = 100.000% kept HA ASP- 76 - HN THR 94 8.18 +/- 0.34 0.040% * 0.4329% (0.20 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 508 (4.91, 8.03, 115.19 ppm): 3 chemical-shift based assignments, quality = 0.957, support = 0.02, residual support = 0.02: HA MET 92 - HN THR 94 6.21 +/- 0.20 84.103% * 54.6147% (1.00 0.02 0.02) = 89.759% kept HA LYS+ 74 - HN THR 94 8.25 +/- 0.30 15.722% * 33.1992% (0.61 0.02 0.02) = 10.199% kept HA HIS 122 - HN THR 94 17.48 +/- 0.49 0.175% * 12.1862% (0.22 0.02 0.02) = 0.042% Distance limit 3.59 A violated in 20 structures by 2.44 A, eliminated. Peak unassigned. Peak 509 (9.56, 9.87, 125.46 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 2.0, residual support = 45.5: HN VAL 107 - HN PHE 95 3.02 +/- 0.22 99.990% * 99.0525% (0.97 2.00 45.53) = 100.000% kept HN GLY 51 - HN PHE 95 14.36 +/- 0.33 0.010% * 0.9475% (0.92 0.02 0.02) = 0.000% Distance limit 3.79 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 = 3.87, residual support = 73.5: QD PHE 95 - HN PHE 95 3.57 +/- 0.15 99.684% * 99.3384% (0.87 3.87 73.54) = 99.999% kept HN ALA 47 - HN PHE 95 11.26 +/- 0.25 0.106% * 0.5139% (0.87 0.02 0.02) = 0.001% QE PHE 72 - HN PHE 95 10.12 +/- 0.65 0.210% * 0.1477% (0.25 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.02 A, kept. Peak 511 (5.96, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.33, residual support = 73.5: O HA PHE 95 - HN PHE 95 2.93 +/- 0.00 100.000% *100.0000% (1.00 4.33 73.54) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 512 (4.94, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 3.16, residual support = 13.9: O HA THR 94 - HN PHE 95 2.20 +/- 0.04 99.972% * 99.0684% (0.65 3.16 13.94) = 100.000% kept HA LYS+ 74 - HN PHE 95 9.99 +/- 0.27 0.012% * 0.7400% (0.76 0.02 0.02) = 0.000% HA MET 92 - HN PHE 95 9.44 +/- 0.13 0.016% * 0.1916% (0.20 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 513 (5.96, 9.32, 123.66 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.0, residual support = 12.0: O HA PHE 95 - HN MET 96 2.19 +/- 0.00 100.000% *100.0000% (0.95 4.00 11.99) = 100.000% kept Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 514 (5.31, 9.32, 123.66 ppm): 2 chemical-shift based assignments, quality = 0.938, support = 4.09, residual support = 115.5: O HA MET 96 - HN MET 96 2.91 +/- 0.00 99.768% * 99.9026% (0.94 4.09 115.55) = 100.000% kept HA PHE 72 - HN MET 96 8.05 +/- 0.27 0.232% * 0.0974% (0.19 0.02 0.02) = 0.000% Distance limit 3.74 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 = 4.23, residual support = 56.8: T HN ASP- 105 - HN PHE 97 3.42 +/- 0.27 99.947% * 99.9802% (1.00 10.00 4.23 56.83) = 100.000% kept HN ALA 88 - HN PHE 97 12.25 +/- 0.30 0.053% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 516 (7.12, 8.40, 123.79 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.1, residual support = 62.6: QD PHE 97 - HN PHE 97 3.28 +/- 0.55 99.254% * 98.9930% (0.80 4.10 62.62) = 99.996% kept HZ3 TRP 87 - HN PHE 97 7.78 +/- 0.53 0.745% * 0.5237% (0.87 0.02 0.02) = 0.004% HE3 TRP 49 - HN PHE 97 23.19 +/- 0.41 0.001% * 0.4834% (0.80 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.15 A, kept. Peak 517 (5.62, 8.40, 123.79 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.09, residual support = 11.0: HA LYS+ 106 - HN PHE 97 3.17 +/- 0.22 100.000% *100.0000% (0.98 3.09 11.01) = 100.000% kept Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 518 (5.31, 8.40, 123.79 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 6.07, residual support = 45.9: O HA MET 96 - HN PHE 97 2.22 +/- 0.02 99.984% * 99.9343% (0.99 6.07 45.89) = 100.000% kept HA PHE 72 - HN PHE 97 9.55 +/- 0.29 0.016% * 0.0657% (0.20 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 519 (9.01, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 4.05, residual support = 11.9: T HN VAL 41 - HN LEU 98 3.53 +/- 0.25 100.000% *100.0000% (0.69 10.00 4.05 11.87) = 100.000% kept Distance limit 3.78 A violated in 0 structures by 0.02 A, kept. Peak 520 (5.50, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.21, residual support = 83.8: O HA LEU 98 - HN LEU 98 2.94 +/- 0.00 100.000% *100.0000% (0.80 5.21 83.81) = 100.000% kept Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 521 (5.36, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.53, residual support = 11.2: O HA PHE 97 - HN LEU 98 2.20 +/- 0.01 100.000% *100.0000% (0.98 3.53 11.20) = 100.000% kept Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 522 (4.42, 9.69, 125.68 ppm): 8 chemical-shift based assignments, quality = 0.462, support = 0.679, residual support = 1.74: HA VAL 42 - HN LEU 98 2.93 +/- 0.28 94.842% * 18.6515% (0.45 0.48 0.40) = 82.602% kept HA LEU 40 - HN LEU 98 5.03 +/- 0.34 5.128% * 72.6418% (0.53 1.60 8.11) = 17.396% kept HA SER 37 - HN LEU 98 13.81 +/- 0.39 0.010% * 1.6604% (0.97 0.02 0.02) = 0.001% HA GLN 17 - HN LEU 98 14.85 +/- 0.57 0.006% * 1.6604% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN LEU 98 15.84 +/- 0.29 0.004% * 1.7053% (0.99 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 98 15.46 +/- 1.08 0.005% * 1.2494% (0.73 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 98 16.75 +/- 0.50 0.003% * 1.1818% (0.69 0.02 0.02) = 0.000% HA SER 13 - HN LEU 98 21.18 +/- 1.38 0.001% * 1.2494% (0.73 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 523 (7.77, 8.33, 118.17 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 0.745, residual support = 1.49: HN LYS+ 102 - HN LYS+ 99 2.42 +/- 0.43 99.048% * 94.7843% (0.95 0.75 1.49) = 99.995% kept HN ASP- 105 - HN LYS+ 99 6.02 +/- 0.15 0.802% * 0.4708% (0.18 0.02 0.02) = 0.004% HN THR 39 - HN LYS+ 99 9.03 +/- 0.40 0.055% * 1.0089% (0.38 0.02 0.02) = 0.001% HN GLU- 36 - HN LYS+ 99 12.30 +/- 0.47 0.009% * 2.1526% (0.80 0.02 0.02) = 0.000% HN GLU- 36 - HN GLN 30 9.19 +/- 0.17 0.059% * 0.1414% (0.05 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 99 14.25 +/- 0.20 0.004% * 1.1052% (0.41 0.02 0.02) = 0.000% HN THR 39 - HN GLN 30 12.07 +/- 0.27 0.011% * 0.0663% (0.02 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLN 30 13.08 +/- 0.33 0.007% * 0.0726% (0.03 0.02 0.02) = 0.000% HN LYS+ 102 - HN GLN 30 15.36 +/- 0.94 0.002% * 0.1671% (0.06 0.02 0.02) = 0.000% HN ASP- 105 - HN GLN 30 18.29 +/- 0.44 0.001% * 0.0309% (0.01 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.03 A, kept. Peak 524 (5.51, 8.33, 118.17 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.97, residual support = 15.8: O HA LEU 98 - HN LYS+ 99 2.24 +/- 0.03 99.999% * 99.9669% (0.99 3.97 15.77) = 100.000% kept HA LEU 98 - HN GLN 30 14.71 +/- 0.48 0.001% * 0.0331% (0.07 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 525 (4.37, 8.33, 118.17 ppm): 14 chemical-shift based assignments, quality = 0.801, support = 5.11, residual support = 175.4: O HA LYS+ 99 - HN LYS+ 99 2.93 +/- 0.00 99.794% * 98.1846% (0.80 5.11 175.37) = 100.000% kept HA ASN 35 - HN LYS+ 99 9.13 +/- 0.52 0.117% * 0.3106% (0.65 0.02 0.02) = 0.000% HA LEU 123 - HN LYS+ 99 14.22 +/- 0.72 0.008% * 0.2337% (0.49 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 30 10.29 +/- 0.12 0.054% * 0.0204% (0.04 0.02 0.02) = 0.000% HA TRP 87 - HN LYS+ 99 13.43 +/- 0.34 0.011% * 0.0741% (0.15 0.02 0.02) = 0.000% HA PHE 59 - HN LYS+ 99 17.37 +/- 0.47 0.002% * 0.2912% (0.61 0.02 0.02) = 0.000% HA ASP- 113 - HN LYS+ 99 21.25 +/- 0.35 0.001% * 0.4790% (1.00 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 99 19.76 +/- 0.34 0.001% * 0.2912% (0.61 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLN 30 14.42 +/- 0.66 0.007% * 0.0253% (0.05 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 30 16.20 +/- 0.34 0.004% * 0.0049% (0.01 0.02 0.02) = 0.000% HA PHE 59 - HN GLN 30 21.56 +/- 0.72 0.001% * 0.0191% (0.04 0.02 0.02) = 0.000% HA ILE 56 - HN GLN 30 22.43 +/- 0.53 0.001% * 0.0191% (0.04 0.02 0.02) = 0.000% HA LEU 123 - HN GLN 30 23.72 +/- 0.66 0.000% * 0.0154% (0.03 0.02 0.02) = 0.000% HA ASP- 113 - HN GLN 30 29.44 +/- 0.54 0.000% * 0.0315% (0.07 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 526 (8.85, 10.11, 128.03 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.61, residual support = 14.9: T HN GLY 101 - HN GLU- 100 2.77 +/- 0.29 90.505% * 99.9864% (1.00 10.00 3.61 14.95) = 99.999% kept HN LEU 40 - HN GLU- 100 4.31 +/- 0.57 9.495% * 0.0136% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 3.81 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 = 6.82, residual support = 40.4: O HA LYS+ 99 - HN GLU- 100 2.18 +/- 0.00 78.631% * 98.8240% (0.99 6.82 40.37) = 99.984% kept HA LEU 40 - HN GLU- 100 2.89 +/- 0.51 21.157% * 0.0578% (0.20 0.02 0.02) = 0.016% HA ASN 35 - HN GLU- 100 6.16 +/- 0.62 0.210% * 0.2698% (0.92 0.02 0.02) = 0.001% HA LEU 123 - HN GLU- 100 14.94 +/- 0.95 0.001% * 0.2340% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 100 21.88 +/- 0.42 0.000% * 0.2621% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLU- 100 18.99 +/- 0.59 0.000% * 0.0902% (0.31 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 100 24.23 +/- 0.51 0.000% * 0.2621% (0.90 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 529 (7.77, 8.85, 104.25 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.12, residual support = 12.5: HN LYS+ 102 - HN GLY 101 2.17 +/- 0.47 99.819% * 98.8208% (0.95 3.12 12.49) = 100.000% kept HN THR 39 - HN GLY 101 7.08 +/- 0.72 0.118% * 0.2511% (0.38 0.02 0.02) = 0.000% HN GLU- 36 - HN GLY 101 9.55 +/- 0.63 0.022% * 0.5358% (0.80 0.02 0.02) = 0.000% HN ASP- 105 - HN GLY 101 9.08 +/- 0.20 0.039% * 0.1172% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLY 101 14.72 +/- 0.30 0.002% * 0.2751% (0.41 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.745, residual support = 1.49: HN LYS+ 99 - HN LYS+ 102 2.42 +/- 0.43 99.956% * 93.8775% (0.98 0.75 1.49) = 99.999% kept HE1 HIS 122 - HN LYS+ 102 11.38 +/- 3.23 0.021% * 2.4306% (0.95 0.02 0.02) = 0.001% HN ASN 35 - HN LYS+ 102 10.25 +/- 1.04 0.020% * 0.3965% (0.15 0.02 0.02) = 0.000% HN GLN 30 - HN LYS+ 102 15.36 +/- 0.94 0.002% * 0.6407% (0.25 0.02 0.02) = 0.000% HN ASP- 86 - HN LYS+ 102 17.05 +/- 0.47 0.001% * 0.5085% (0.20 0.02 0.02) = 0.000% HN GLU- 14 - HN LYS+ 102 22.67 +/- 1.84 0.000% * 2.1462% (0.84 0.02 0.02) = 0.000% Distance limit 3.45 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 = 3.12, residual support = 12.5: T HN GLY 101 - HN LYS+ 102 2.17 +/- 0.47 99.954% * 99.9864% (1.00 10.00 3.12 12.49) = 100.000% kept HN LEU 40 - HN LYS+ 102 8.22 +/- 0.74 0.046% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.02 A, kept. Peak 532 (10.10, 8.85, 104.25 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.61, residual support = 14.9: T HN GLU- 100 - HN GLY 101 2.77 +/- 0.29 100.000% *100.0000% (0.80 10.00 3.61 14.95) = 100.000% kept Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 533 (4.37, 8.85, 104.25 ppm): 7 chemical-shift based assignments, quality = 0.99, support = 1.43, residual support = 1.43: HA LYS+ 99 - HN GLY 101 3.49 +/- 0.36 81.793% * 94.6250% (0.99 1.43 1.43) = 99.902% kept HA LEU 40 - HN GLY 101 4.77 +/- 0.67 15.356% * 0.2643% (0.20 0.02 0.02) = 0.052% HA ASN 35 - HN GLY 101 6.21 +/- 0.60 2.836% * 1.2330% (0.92 0.02 0.02) = 0.045% HA LEU 123 - HN GLY 101 16.53 +/- 0.80 0.009% * 1.0696% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN GLY 101 22.00 +/- 0.59 0.001% * 1.1979% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLY 101 19.66 +/- 0.71 0.003% * 0.4123% (0.31 0.02 0.02) = 0.000% HA ASP- 113 - HN GLY 101 24.25 +/- 0.42 0.001% * 1.1979% (0.90 0.02 0.02) = 0.000% Distance limit 4.51 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 2.42 +/- 0.11 99.912% * 96.7495% (1.00 2.86 15.44) = 99.999% kept HA ALA 34 - HN GLY 101 8.11 +/- 0.80 0.080% * 0.6546% (0.97 0.02 0.02) = 0.001% HA ASN 28 - HN GLY 101 12.54 +/- 0.60 0.005% * 0.5666% (0.84 0.02 0.02) = 0.000% HA LEU 115 - HN GLY 101 18.14 +/- 0.45 0.001% * 0.5884% (0.87 0.02 0.02) = 0.000% HA THR 26 - HN GLY 101 17.72 +/- 0.56 0.001% * 0.4388% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN GLY 101 20.46 +/- 0.36 0.000% * 0.6417% (0.95 0.02 0.02) = 0.000% HA ALA 124 - HN GLY 101 17.37 +/- 1.03 0.001% * 0.1510% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HN GLY 101 26.74 +/- 0.86 0.000% * 0.2094% (0.31 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 535 (9.36, 8.62, 122.05 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 6.64, residual support = 37.7: HN LEU 104 - HN ILE 103 4.49 +/- 0.08 99.953% * 99.3968% (0.49 6.64 37.67) = 100.000% kept HN PHE 72 - HN ILE 103 16.15 +/- 0.42 0.047% * 0.6032% (0.98 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.23 A, kept. Peak 536 (4.60, 8.62, 122.05 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.97, residual support = 22.5: O HA LYS+ 102 - HN ILE 103 2.22 +/- 0.07 99.999% * 99.2651% (0.97 5.97 22.52) = 100.000% kept HA CYS 21 - HN ILE 103 20.53 +/- 0.54 0.000% * 0.2368% (0.69 0.02 0.02) = 0.000% HA1 GLY 109 - HN ILE 103 19.02 +/- 0.26 0.000% * 0.1176% (0.34 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 103 20.63 +/- 0.60 0.000% * 0.1064% (0.31 0.02 0.02) = 0.000% HA CYS 50 - HN ILE 103 24.22 +/- 0.34 0.000% * 0.1064% (0.31 0.02 0.02) = 0.000% HA TRP 49 - HN ILE 103 29.04 +/- 0.38 0.000% * 0.1678% (0.49 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 537 (4.28, 8.62, 122.05 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 7.11, residual support = 139.1: O HA ILE 103 - HN ILE 103 2.82 +/- 0.04 99.966% * 98.0314% (0.98 7.11 139.08) = 100.000% kept HA THR 39 - HN ILE 103 12.55 +/- 0.46 0.013% * 0.2351% (0.84 0.02 0.02) = 0.000% HA ASP- 44 - HN ILE 103 13.77 +/- 0.38 0.007% * 0.2442% (0.87 0.02 0.02) = 0.000% HA SER 85 - HN ILE 103 16.30 +/- 0.53 0.003% * 0.2599% (0.92 0.02 0.02) = 0.000% HA ASP- 86 - HN ILE 103 13.44 +/- 0.58 0.009% * 0.0557% (0.20 0.02 0.02) = 0.000% HB THR 77 - HN ILE 103 20.78 +/- 0.64 0.001% * 0.2599% (0.92 0.02 0.02) = 0.000% HA GLU- 79 - HN ILE 103 23.70 +/- 0.67 0.000% * 0.2525% (0.90 0.02 0.02) = 0.000% HA ALA 57 - HN ILE 103 21.09 +/- 0.73 0.001% * 0.1157% (0.41 0.02 0.02) = 0.000% HA MET 11 - HN ILE 103 29.53 +/- 3.36 0.000% * 0.2351% (0.84 0.02 0.02) = 0.000% HA1 GLY 51 - HN ILE 103 27.86 +/- 0.33 0.000% * 0.2044% (0.73 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 103 25.78 +/- 1.20 0.000% * 0.0434% (0.15 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 103 29.10 +/- 2.60 0.000% * 0.0627% (0.22 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 538 (7.80, 9.38, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 7.46, residual support = 40.8: T HN ASP- 105 - HN LEU 104 2.32 +/- 0.17 99.999% * 99.9802% (1.00 10.00 7.46 40.85) = 100.000% kept HN ALA 88 - HN LEU 104 15.00 +/- 0.46 0.001% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 539 (5.50, 9.38, 128.74 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 2.1, residual support = 4.47: HA LEU 98 - HN LEU 104 2.74 +/- 0.17 100.000% *100.0000% (0.80 2.10 4.47) = 100.000% kept Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 540 (4.29, 9.38, 128.74 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 6.85, residual support = 37.7: O HA ILE 103 - HN LEU 104 2.19 +/- 0.02 99.988% * 97.8830% (0.95 6.85 37.67) = 100.000% kept HA ASP- 44 - HN LEU 104 11.72 +/- 0.33 0.004% * 0.3020% (1.00 0.02 0.02) = 0.000% HA THR 39 - HN LEU 104 11.24 +/- 0.46 0.006% * 0.1589% (0.53 0.02 0.02) = 0.000% HA SER 85 - HN LEU 104 17.62 +/- 0.48 0.000% * 0.2993% (0.99 0.02 0.02) = 0.000% HA ASP- 86 - HN LEU 104 15.74 +/- 0.45 0.001% * 0.1354% (0.45 0.02 0.02) = 0.000% HB THR 77 - HN LEU 104 20.40 +/- 0.62 0.000% * 0.2993% (0.99 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 104 18.02 +/- 0.59 0.000% * 0.0529% (0.18 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 104 23.92 +/- 0.50 0.000% * 0.1832% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN LEU 104 28.18 +/- 3.02 0.000% * 0.3014% (1.00 0.02 0.02) = 0.000% HA GLU- 14 - HN LEU 104 23.67 +/- 1.01 0.000% * 0.1134% (0.38 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 104 25.73 +/- 0.34 0.000% * 0.1242% (0.41 0.02 0.02) = 0.000% HA ALA 12 - HN LEU 104 27.59 +/- 2.24 0.000% * 0.1470% (0.49 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 541 (8.39, 7.80, 116.22 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.23, residual support = 56.8: T HN PHE 97 - HN ASP- 105 3.42 +/- 0.27 99.934% * 99.7623% (0.73 10.00 4.23 56.83) = 100.000% kept HN LEU 115 - HN ASP- 105 12.21 +/- 0.22 0.054% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% HN ASN 35 - HN ASP- 105 15.80 +/- 0.47 0.012% * 0.0382% (0.28 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN ASP- 105 27.97 +/- 2.43 0.000% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.01 A, kept. Peak 542 (9.39, 7.80, 116.22 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 7.46, residual support = 40.8: T HN LEU 104 - HN ASP- 105 2.32 +/- 0.17 99.998% * 99.9822% (0.87 10.00 7.46 40.85) = 100.000% kept HN PHE 72 - HN ASP- 105 14.04 +/- 0.36 0.002% * 0.0178% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.17 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 = 5.19, residual support = 134.2: O HA LYS+ 106 - HN LYS+ 106 2.88 +/- 0.02 100.000% *100.0000% (0.95 5.19 134.23) = 100.000% kept Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 544 (4.80, 8.97, 118.18 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.47, residual support = 19.7: O HA ASP- 105 - HN LYS+ 106 2.53 +/- 0.03 99.999% * 98.2477% (0.92 3.47 19.74) = 100.000% kept HA LEU 80 - HN LYS+ 106 21.09 +/- 0.57 0.000% * 0.5798% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN LYS+ 106 25.15 +/- 0.50 0.000% * 0.6116% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN LYS+ 106 23.51 +/- 0.50 0.000% * 0.3718% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN LYS+ 106 22.36 +/- 0.52 0.000% * 0.1892% (0.31 0.02 0.02) = 0.000% Distance limit 3.18 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 = 4.41, residual support = 40.8: O HA ASP- 105 - HN ASP- 105 2.85 +/- 0.03 99.998% * 98.6156% (0.92 4.41 40.76) = 100.000% kept HA LEU 80 - HN ASP- 105 20.98 +/- 0.51 0.001% * 0.4581% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 105 24.05 +/- 0.51 0.000% * 0.4832% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN ASP- 105 22.79 +/- 0.46 0.000% * 0.2937% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN ASP- 105 23.54 +/- 0.42 0.000% * 0.1495% (0.31 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 546 (4.29, 7.80, 116.22 ppm): 12 chemical-shift based assignments, quality = 0.454, support = 5.16, residual support = 27.5: O HA LEU 104 - HN ASP- 105 3.61 +/- 0.02 60.596% * 50.8936% (0.34 6.40 40.85) = 62.963% kept HA ILE 103 - HN ASP- 105 3.88 +/- 0.14 39.272% * 46.1918% (0.65 3.06 4.74) = 37.036% kept HA ASP- 44 - HN ASP- 105 10.83 +/- 0.30 0.084% * 0.3896% (0.84 0.02 0.02) = 0.001% HA THR 39 - HN ASP- 105 12.88 +/- 0.38 0.030% * 0.1038% (0.22 0.02 0.02) = 0.000% HA ASP- 86 - HN ASP- 105 16.03 +/- 0.46 0.008% * 0.3735% (0.80 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 105 17.29 +/- 0.58 0.005% * 0.3565% (0.76 0.02 0.02) = 0.000% HB THR 77 - HN ASP- 105 19.59 +/- 0.65 0.002% * 0.3565% (0.76 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 105 24.13 +/- 0.89 0.001% * 0.3387% (0.73 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 105 29.17 +/- 2.91 0.000% * 0.4046% (0.87 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 105 28.44 +/- 2.01 0.000% * 0.3896% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HN ASP- 105 23.72 +/- 0.44 0.001% * 0.1297% (0.28 0.02 0.02) = 0.000% HA1 GLY 51 - HN ASP- 105 24.08 +/- 0.32 0.001% * 0.0720% (0.15 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 547 (7.14, 9.57, 125.50 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 1.5, residual support = 2.44: QD PHE 97 - HN VAL 107 4.12 +/- 0.47 99.701% * 98.5222% (0.87 1.50 2.44) = 99.996% kept HZ3 TRP 87 - HN VAL 107 11.24 +/- 0.56 0.288% * 1.2126% (0.80 0.02 0.02) = 0.004% HE3 TRP 49 - HN VAL 107 19.48 +/- 0.61 0.011% * 0.2652% (0.18 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.09 A, kept. Peak 548 (5.62, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.27, residual support = 25.2: O HA LYS+ 106 - HN VAL 107 2.19 +/- 0.01 100.000% *100.0000% (0.98 4.27 25.17) = 100.000% kept Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 549 (4.49, 9.57, 125.50 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.66, residual support = 55.0: O HA VAL 107 - HN VAL 107 2.94 +/- 0.00 99.728% * 98.5975% (0.95 3.66 55.02) = 100.000% kept HA ALA 110 - HN VAL 107 7.98 +/- 0.25 0.252% * 0.0998% (0.18 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 107 13.71 +/- 0.64 0.010% * 0.5689% (1.00 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 107 16.92 +/- 0.29 0.003% * 0.5393% (0.95 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 107 14.46 +/- 0.34 0.007% * 0.1945% (0.34 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 550 (7.14, 7.80, 116.22 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 5.45, residual support = 56.8: QD PHE 97 - HN ASP- 105 3.77 +/- 0.45 99.540% * 99.5886% (0.87 5.45 56.83) = 99.998% kept HZ3 TRP 87 - HN ASP- 105 9.70 +/- 0.61 0.459% * 0.3376% (0.80 0.02 0.02) = 0.002% HE3 TRP 49 - HN ASP- 105 25.89 +/- 0.57 0.001% * 0.0738% (0.18 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 551 (4.93, 8.60, 114.88 ppm): 3 chemical-shift based assignments, quality = 0.262, support = 0.02, residual support = 0.02: HA THR 94 - HN GLY 109 3.65 +/- 0.21 95.814% * 19.2756% (0.26 0.02 0.02) = 94.513% kept HA MET 92 - HN GLY 109 6.26 +/- 0.35 4.147% * 25.3346% (0.34 0.02 0.02) = 5.376% kept HA LYS+ 74 - HN GLY 109 13.46 +/- 0.36 0.039% * 55.3898% (0.74 0.02 0.02) = 0.111% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 552 (4.58, 8.60, 114.88 ppm): 7 chemical-shift based assignments, quality = 0.552, support = 2.26, residual support = 8.61: O HA1 GLY 109 - HN GLY 109 2.41 +/- 0.13 40.387% * 62.7545% (0.73 2.07 9.38) = 54.794% kept O HA VAL 108 - HN GLY 109 2.25 +/- 0.03 59.604% * 35.0804% (0.34 2.49 7.68) = 45.206% kept HA CYS 50 - HN GLY 109 10.64 +/- 0.59 0.006% * 0.6166% (0.74 0.02 0.02) = 0.000% HA ALA 47 - HN GLY 109 11.81 +/- 0.44 0.003% * 0.3561% (0.43 0.02 0.02) = 0.000% HA TRP 49 - HN GLY 109 15.34 +/- 0.60 0.001% * 0.5457% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 109 20.13 +/- 0.37 0.000% * 0.4321% (0.52 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 109 19.20 +/- 0.15 0.000% * 0.2146% (0.26 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 553 (7.59, 8.75, 122.21 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 3.04, residual support = 9.12: HN LYS+ 111 - HN ALA 110 3.18 +/- 0.16 99.096% * 97.3097% (0.90 3.04 9.12) = 99.993% kept HN ILE 56 - HN ALA 110 7.13 +/- 0.66 0.874% * 0.6994% (0.98 0.02 6.23) = 0.006% HN LEU 63 - HN ALA 110 13.62 +/- 0.39 0.017% * 0.6586% (0.92 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 110 15.48 +/- 0.51 0.008% * 0.6399% (0.90 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 110 16.94 +/- 0.38 0.005% * 0.1250% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 110 21.24 +/- 0.71 0.001% * 0.2202% (0.31 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 110 29.09 +/- 1.11 0.000% * 0.3473% (0.49 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 554 (4.57, 8.75, 122.21 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 1.79, residual support = 4.59: O HA1 GLY 109 - HN ALA 110 3.13 +/- 0.11 60.882% * 61.3443% (0.69 2.07 6.23) = 72.388% kept HA VAL 108 - HN ALA 110 3.37 +/- 0.07 39.023% * 36.5045% (0.80 1.06 0.29) = 27.611% kept HA CYS 50 - HN ALA 110 9.85 +/- 0.53 0.067% * 0.6273% (0.73 0.02 0.02) = 0.001% HA ALA 47 - HN ALA 110 11.82 +/- 0.41 0.021% * 0.7748% (0.90 0.02 0.02) = 0.000% HA TRP 49 - HN ALA 110 14.68 +/- 0.56 0.006% * 0.4545% (0.53 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 110 20.24 +/- 0.34 0.001% * 0.2947% (0.34 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 555 (4.49, 8.75, 122.21 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 2.74, residual support = 9.58: O HA ALA 110 - HN ALA 110 2.26 +/- 0.01 99.702% * 88.1192% (0.18 2.74 9.58) = 99.990% kept HA VAL 107 - HN ALA 110 6.35 +/- 0.18 0.204% * 3.4786% (0.95 0.02 0.02) = 0.008% HA ALA 91 - HN ALA 110 9.28 +/- 0.97 0.032% * 3.6692% (1.00 0.02 0.02) = 0.001% HA PRO 52 - HN ALA 110 7.81 +/- 0.48 0.062% * 1.2544% (0.34 0.02 0.02) = 0.001% HA TRP 27 - HN ALA 110 19.86 +/- 0.41 0.000% * 3.4786% (0.95 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 556 (8.49, 7.58, 125.75 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 5.44, residual support = 26.9: T HN LYS+ 112 - HN LYS+ 111 4.23 +/- 0.09 99.859% * 99.8172% (0.99 10.00 5.44 26.94) = 100.000% kept HN THR 46 - HN LYS+ 111 13.36 +/- 0.30 0.103% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HN LYS+ 74 - HN LYS+ 111 17.88 +/- 0.36 0.018% * 0.0570% (0.57 1.00 0.02 0.02) = 0.000% HN ASP- 78 - HN LYS+ 111 17.50 +/- 0.54 0.021% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% HN MET 11 - HN LYS+ 111 37.01 +/- 2.82 0.000% * 0.0903% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.31 A, kept. Peak 557 (8.75, 7.58, 125.75 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.04, residual support = 9.12: T HN ALA 110 - HN LYS+ 111 3.18 +/- 0.16 99.921% * 99.9053% (1.00 10.00 3.04 9.12) = 100.000% kept HN PHE 45 - HN LYS+ 111 10.52 +/- 0.26 0.079% * 0.0947% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 558 (6.86, 7.58, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.812, support = 0.02, residual support = 0.02: QD PHE 45 - HN LYS+ 111 11.27 +/- 0.32 46.301% * 58.2608% (1.00 0.02 0.02) = 70.547% kept HD2 HIS 122 - HN LYS+ 111 12.14 +/- 0.39 29.639% * 21.8659% (0.38 0.02 0.02) = 16.949% kept HE22 GLN 116 - HN LYS+ 111 12.59 +/- 0.47 24.059% * 19.8732% (0.34 0.02 0.02) = 12.504% kept Distance limit 4.27 A violated in 20 structures by 5.62 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 = 9.11: O HA ALA 110 - HN LYS+ 111 2.64 +/- 0.17 98.669% * 95.7601% (0.45 3.04 9.12) = 99.982% kept HA VAL 107 - HN LYS+ 111 5.56 +/- 0.18 1.249% * 1.3556% (0.97 0.02 0.02) = 0.018% HA PHE 55 - HN LYS+ 111 9.37 +/- 0.75 0.064% * 0.2780% (0.20 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 111 12.32 +/- 1.06 0.014% * 1.2185% (0.87 0.02 0.02) = 0.000% HA GLN 90 - HN LYS+ 111 14.60 +/- 0.79 0.004% * 0.4791% (0.34 0.02 0.02) = 0.000% HA TRP 27 - HN LYS+ 111 21.85 +/- 0.34 0.000% * 0.9087% (0.65 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.01 A, kept. Peak 560 (4.54, 8.49, 124.18 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 7.2, residual support = 26.9: O HA LYS+ 111 - HN LYS+ 112 2.20 +/- 0.01 99.981% * 99.4670% (0.53 7.20 26.94) = 100.000% kept HA VAL 108 - HN LYS+ 112 9.22 +/- 0.22 0.018% * 0.2975% (0.57 0.02 0.02) = 0.000% HA ALA 47 - HN LYS+ 112 17.13 +/- 0.29 0.000% * 0.2356% (0.45 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 561 (8.17, 8.43, 117.70 ppm): 5 chemical-shift based assignments, quality = 0.806, support = 3.9, residual support = 20.4: T HN GLU- 114 - HN ASP- 113 2.53 +/- 0.14 97.065% * 99.7300% (0.81 10.00 3.90 20.40) = 99.997% kept HN GLN 116 - HN ASP- 113 4.61 +/- 0.15 2.782% * 0.0946% (0.76 1.00 0.02 1.50) = 0.003% HN THR 118 - HN ASP- 113 7.54 +/- 0.14 0.144% * 0.0682% (0.55 1.00 0.02 0.02) = 0.000% HN PHE 60 - HN ASP- 113 12.20 +/- 0.47 0.009% * 0.0433% (0.35 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN ASP- 113 23.16 +/- 0.41 0.000% * 0.0639% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 562 (8.43, 8.16, 121.97 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 3.9, residual support = 20.4: T HN ASP- 113 - HN GLU- 114 2.53 +/- 0.14 100.000% *100.0000% (1.00 10.00 3.90 20.40) = 100.000% kept Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 563 (4.15, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.956, support = 3.66, residual support = 37.5: O HA GLU- 114 - HN GLU- 114 2.82 +/- 0.04 97.071% * 58.3350% (0.97 3.64 37.89) = 97.957% kept HA LEU 115 - HN GLU- 114 5.08 +/- 0.11 2.911% * 40.5707% (0.53 4.64 16.89) = 2.043% kept HA CYS 53 - HN GLU- 114 11.89 +/- 0.34 0.018% * 0.1025% (0.31 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 114 23.06 +/- 0.56 0.000% * 0.2880% (0.87 0.02 0.02) = 0.000% HA ALA 34 - HN GLU- 114 25.90 +/- 0.41 0.000% * 0.2281% (0.69 0.02 0.02) = 0.000% HA THR 26 - HN GLU- 114 29.68 +/- 0.31 0.000% * 0.3141% (0.95 0.02 0.02) = 0.000% HA ASN 28 - HN GLU- 114 26.61 +/- 0.61 0.000% * 0.1616% (0.49 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 564 (4.53, 8.43, 117.70 ppm): 4 chemical-shift based assignments, quality = 0.739, support = 2.17, residual support = 5.3: HA LYS+ 111 - HN ASP- 113 3.45 +/- 0.13 99.752% * 99.1926% (0.74 2.17 5.30) = 99.999% kept HA VAL 108 - HN ASP- 113 9.98 +/- 0.20 0.171% * 0.2630% (0.21 0.02 0.02) = 0.000% HA PRO 52 - HN ASP- 113 11.58 +/- 0.48 0.073% * 0.3598% (0.29 0.02 0.02) = 0.000% HA ALA 47 - HN ASP- 113 19.34 +/- 0.25 0.003% * 0.1847% (0.15 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 565 (4.37, 8.43, 117.70 ppm): 7 chemical-shift based assignments, quality = 0.851, support = 3.28, residual support = 13.9: O HA ASP- 113 - HN ASP- 113 2.81 +/- 0.04 99.830% * 98.0248% (0.85 3.28 13.85) = 99.999% kept HA ILE 56 - HN ASP- 113 8.62 +/- 0.34 0.123% * 0.3628% (0.52 0.02 0.02) = 0.000% HA PHE 59 - HN ASP- 113 10.32 +/- 0.54 0.043% * 0.3628% (0.52 0.02 0.02) = 0.000% HA LEU 123 - HN ASP- 113 16.69 +/- 0.49 0.002% * 0.2912% (0.41 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 113 22.47 +/- 0.36 0.000% * 0.4790% (0.68 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 113 20.23 +/- 0.51 0.001% * 0.0923% (0.13 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 113 29.10 +/- 0.46 0.000% * 0.3870% (0.55 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 566 (8.18, 8.40, 122.87 ppm): 6 chemical-shift based assignments, quality = 0.911, support = 7.49, residual support = 81.0: T HN GLN 116 - HN LEU 115 2.78 +/- 0.11 35.330% * 85.2702% (0.99 10.00 8.18 100.58) = 76.630% kept HN GLU- 114 - HN LEU 115 2.52 +/- 0.12 63.156% * 14.5455% (0.65 1.00 5.23 16.89) = 23.367% kept HN THR 118 - HN LEU 115 4.71 +/- 0.10 1.491% * 0.0814% (0.95 1.00 0.02 0.02) = 0.003% HN PHE 60 - HN LEU 115 9.49 +/- 0.48 0.024% * 0.0657% (0.76 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN LEU 115 19.49 +/- 0.45 0.000% * 0.0239% (0.28 1.00 0.02 0.02) = 0.000% HN GLU- 15 - HN LEU 115 25.65 +/- 0.61 0.000% * 0.0133% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 567 (8.39, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 8.18, residual support = 100.6: T HN LEU 115 - HN GLN 116 2.78 +/- 0.11 99.989% * 99.8619% (0.98 10.00 8.18 100.58) = 100.000% kept HN PHE 97 - HN GLN 116 12.74 +/- 0.36 0.011% * 0.0999% (0.98 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN GLN 116 32.27 +/- 1.70 0.000% * 0.0382% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 568 (8.67, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.52, residual support = 28.2: T HN SER 117 - HN GLN 116 2.67 +/- 0.17 99.999% * 99.8966% (0.97 10.00 5.52 28.23) = 100.000% kept HN GLY 16 - HN GLN 116 21.33 +/- 0.58 0.000% * 0.0829% (0.80 1.00 0.02 0.02) = 0.000% HN SER 82 - HN GLN 116 26.37 +/- 0.45 0.000% * 0.0205% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 569 (8.18, 8.66, 115.11 ppm): 6 chemical-shift based assignments, quality = 0.974, support = 4.65, residual support = 20.0: T HN GLN 116 - HN SER 117 2.67 +/- 0.17 59.296% * 50.9371% (0.99 10.00 5.52 28.23) = 61.756% kept T HN THR 118 - HN SER 117 2.87 +/- 0.11 38.474% * 48.6147% (0.95 10.00 3.25 6.83) = 38.243% kept HN GLU- 114 - HN SER 117 4.60 +/- 0.15 2.220% * 0.0332% (0.65 1.00 0.02 0.80) = 0.002% T HN PHE 60 - HN SER 117 11.45 +/- 0.49 0.009% * 0.3928% (0.76 10.00 0.02 0.02) = 0.000% HN LEU 71 - HN SER 117 19.49 +/- 0.46 0.000% * 0.0143% (0.28 1.00 0.02 0.02) = 0.000% HN GLU- 15 - HN SER 117 26.11 +/- 0.63 0.000% * 0.0079% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 570 (6.84, 7.41, 111.00 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 1.69, residual support = 113.6: O HE22 GLN 116 - HE21 GLN 116 1.73 +/- 0.00 99.987% * 97.8353% (0.95 1.69 113.56) = 100.000% kept HD2 HIS 122 - HE21 GLN 116 7.83 +/- 0.58 0.013% * 1.1808% (0.96 0.02 0.02) = 0.000% QD PHE 45 - HE21 GLN 116 16.82 +/- 0.54 0.000% * 0.6437% (0.53 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 116 22.86 +/- 2.24 0.000% * 0.3402% (0.28 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 571 (7.42, 6.83, 111.00 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 1.69, residual support = 113.6: O T HE21 GLN 116 - HE22 GLN 116 1.73 +/- 0.00 99.604% * 99.7016% (0.90 10.00 1.69 113.56) = 99.999% kept HN ALA 120 - HE22 GLN 116 4.60 +/- 0.64 0.392% * 0.1289% (0.98 1.00 0.02 0.74) = 0.001% HN ALA 124 - HE22 GLN 116 10.11 +/- 1.01 0.003% * 0.0230% (0.18 1.00 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 116 13.77 +/- 0.99 0.000% * 0.1099% (0.84 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 116 27.63 +/- 2.64 0.000% * 0.0366% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 572 (4.37, 8.17, 116.99 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 0.749, residual support = 1.5: HA ASP- 113 - HN GLN 116 3.85 +/- 0.21 94.470% * 91.8913% (1.00 0.75 1.50) = 99.906% kept HA PHE 59 - HN GLN 116 6.85 +/- 0.59 3.617% * 1.4896% (0.61 0.02 0.02) = 0.062% HA ILE 56 - HN GLN 116 7.55 +/- 0.30 1.795% * 1.4896% (0.61 0.02 0.02) = 0.031% HA LEU 123 - HN GLN 116 12.17 +/- 0.49 0.104% * 1.1954% (0.49 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLN 116 18.74 +/- 0.43 0.007% * 1.9665% (0.80 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 116 19.39 +/- 0.46 0.006% * 0.3789% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 116 25.63 +/- 0.50 0.001% * 1.5887% (0.65 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.01 A, kept. Peak 573 (4.01, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 7.02, residual support = 113.6: O HA GLN 116 - HN GLN 116 2.79 +/- 0.05 99.996% * 98.6456% (1.00 7.02 113.56) = 100.000% kept HA VAL 70 - HN GLN 116 18.77 +/- 0.44 0.001% * 0.2809% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN GLN 116 17.80 +/- 0.37 0.002% * 0.1930% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HN GLN 116 20.02 +/- 0.64 0.001% * 0.0556% (0.20 0.02 0.02) = 0.000% HA SER 48 - HN GLN 116 21.95 +/- 0.22 0.000% * 0.0701% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLN 116 28.19 +/- 0.50 0.000% * 0.2437% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 116 25.96 +/- 0.71 0.000% * 0.1368% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 116 27.85 +/- 0.39 0.000% * 0.1704% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 116 29.18 +/- 0.49 0.000% * 0.2040% (0.73 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.971, support = 7.71, residual support = 213.4: O HA LEU 115 - HN LEU 115 2.77 +/- 0.04 82.685% * 70.9083% (1.00 7.94 229.83) = 92.290% kept O HA GLU- 114 - HN LEU 115 3.60 +/- 0.02 17.305% * 28.3035% (0.65 4.89 16.89) = 7.710% kept HA ARG+ 54 - HN LEU 115 13.33 +/- 0.35 0.007% * 0.1158% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 115 17.57 +/- 0.39 0.001% * 0.0942% (0.53 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 115 21.49 +/- 0.65 0.000% * 0.1433% (0.80 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 115 23.76 +/- 0.42 0.000% * 0.1693% (0.95 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 115 24.66 +/- 0.69 0.000% * 0.1790% (1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 115 21.65 +/- 0.61 0.000% * 0.0313% (0.18 0.02 0.02) = 0.000% HA THR 26 - HN LEU 115 27.52 +/- 0.35 0.000% * 0.0552% (0.31 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 575 (4.22, 8.66, 115.11 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 3.63, residual support = 17.7: O HA SER 117 - HN SER 117 2.72 +/- 0.03 99.994% * 96.9261% (0.38 3.63 17.66) = 100.000% kept HA ASP- 62 - HN SER 117 13.83 +/- 0.58 0.006% * 1.3471% (0.95 0.02 0.02) = 0.000% HB THR 26 - HN SER 117 29.35 +/- 0.32 0.000% * 1.0883% (0.76 0.02 0.02) = 0.000% HA SER 82 - HN SER 117 27.35 +/- 0.46 0.000% * 0.6385% (0.45 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 576 (7.91, 7.43, 118.69 ppm): 4 chemical-shift based assignments, quality = 0.828, support = 5.92, residual support = 48.8: T HN ILE 119 - HN ALA 120 2.76 +/- 0.11 99.999% * 99.2864% (0.83 10.00 5.92 48.84) = 100.000% kept T HN CYS 21 - HN ALA 120 22.20 +/- 0.35 0.000% * 0.4963% (0.41 10.00 0.02 0.02) = 0.000% HN ILE 89 - HN ALA 120 21.13 +/- 0.51 0.001% * 0.1105% (0.92 1.00 0.02 0.02) = 0.000% HN SER 37 - HN ALA 120 23.51 +/- 0.38 0.000% * 0.1068% (0.89 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 577 (7.23, 7.51, 116.39 ppm): 4 chemical-shift based assignments, quality = 0.802, support = 6.86, residual support = 52.0: HN HIS 122 - HN LYS+ 121 2.69 +/- 0.10 99.482% * 99.4645% (0.80 6.86 52.03) = 100.000% kept QE PHE 59 - HN LYS+ 121 6.53 +/- 0.23 0.506% * 0.0723% (0.20 0.02 0.02) = 0.000% HN PHE 59 - HN LYS+ 121 12.25 +/- 0.18 0.011% * 0.1758% (0.49 0.02 0.02) = 0.000% HH2 TRP 87 - HN LYS+ 121 19.30 +/- 0.69 0.001% * 0.2874% (0.79 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 578 (7.47, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.257, support = 5.61, residual support = 31.5: HN LEU 123 - HN HIS 122 2.41 +/- 0.17 99.783% * 99.5606% (0.26 5.61 31.54) = 100.000% kept HN ALA 124 - HN HIS 122 6.74 +/- 0.27 0.216% * 0.1219% (0.09 0.02 0.02) = 0.000% HE21 GLN 17 - HN HIS 122 20.32 +/- 1.08 0.000% * 0.1667% (0.12 0.02 0.02) = 0.000% HZ2 TRP 49 - HN HIS 122 23.55 +/- 0.82 0.000% * 0.1508% (0.11 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 579 (7.24, 7.46, 121.46 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.61, residual support = 31.5: HN HIS 122 - HN LEU 123 2.41 +/- 0.17 99.934% * 99.0945% (0.87 5.61 31.54) = 100.000% kept QE PHE 59 - HN LEU 123 8.45 +/- 0.36 0.061% * 0.2142% (0.53 0.02 0.02) = 0.000% HN PHE 59 - HN LEU 123 13.26 +/- 0.45 0.004% * 0.3652% (0.90 0.02 0.02) = 0.000% HH2 TRP 87 - HN LEU 123 20.26 +/- 0.73 0.000% * 0.3261% (0.80 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 580 (4.38, 7.45, 128.80 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 4.47, residual support = 14.6: O HA LEU 123 - HN ALA 124 2.28 +/- 0.04 99.993% * 97.8576% (1.00 4.47 14.61) = 100.000% kept HA LYS+ 99 - HN ALA 124 14.25 +/- 0.96 0.002% * 0.3938% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 124 13.83 +/- 0.92 0.002% * 0.2137% (0.49 0.02 0.02) = 0.000% HA ILE 56 - HN ALA 124 17.88 +/- 0.95 0.000% * 0.4352% (0.99 0.02 0.02) = 0.000% HA ASP- 113 - HN ALA 124 16.64 +/- 0.46 0.001% * 0.2486% (0.57 0.02 0.02) = 0.000% HA PRO 58 - HN ALA 124 16.19 +/- 1.05 0.001% * 0.1498% (0.34 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 124 21.26 +/- 0.98 0.000% * 0.4304% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 124 18.48 +/- 1.45 0.000% * 0.1355% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN ALA 124 23.31 +/- 2.21 0.000% * 0.1355% (0.31 0.02 0.02) = 0.000% Distance limit 3.96 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 2.66 +/- 0.27 99.993% * 96.0505% (1.00 1.89 9.46) = 100.000% kept HA LEU 115 - HN ALA 124 14.32 +/- 0.53 0.005% * 0.4574% (0.45 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 124 18.99 +/- 1.17 0.001% * 0.3149% (0.31 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 124 23.36 +/- 1.01 0.000% * 0.9845% (0.97 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 124 23.86 +/- 0.92 0.000% * 0.7007% (0.69 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 124 19.66 +/- 0.90 0.001% * 0.1787% (0.18 0.02 0.02) = 0.000% HA ASN 28 - HN ALA 124 26.02 +/- 1.10 0.000% * 0.4965% (0.49 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 124 30.97 +/- 0.92 0.000% * 0.8168% (0.80 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 582 (4.88, 7.46, 121.46 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.35, residual support = 31.5: O HA HIS 122 - HN LEU 123 3.33 +/- 0.12 99.972% * 99.4062% (1.00 4.35 31.54) = 100.000% kept HA VAL 41 - HN LEU 123 13.44 +/- 0.56 0.025% * 0.3659% (0.80 0.02 0.02) = 0.000% HA PHE 45 - HN LEU 123 19.92 +/- 0.35 0.002% * 0.1140% (0.25 0.02 0.02) = 0.000% HA MET 92 - HN LEU 123 23.08 +/- 0.33 0.001% * 0.1140% (0.25 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 583 (4.38, 7.46, 121.46 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 5.95, residual support = 199.7: O HA LEU 123 - HN LEU 123 2.86 +/- 0.06 99.947% * 98.3816% (1.00 5.95 199.69) = 100.000% kept HA LYS+ 99 - HN LEU 123 12.61 +/- 0.74 0.015% * 0.2975% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN LEU 123 12.56 +/- 0.44 0.014% * 0.1614% (0.49 0.02 0.02) = 0.000% HA ASP- 113 - HN LEU 123 13.15 +/- 0.37 0.011% * 0.1878% (0.57 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 123 15.00 +/- 0.50 0.005% * 0.3287% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 123 14.75 +/- 0.62 0.006% * 0.1131% (0.34 0.02 0.02) = 0.000% HA ASN 35 - HN LEU 123 20.23 +/- 0.52 0.001% * 0.3251% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 123 19.21 +/- 0.99 0.001% * 0.1024% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN LEU 123 24.72 +/- 1.71 0.000% * 0.1024% (0.31 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 584 (6.81, 7.24, 114.00 ppm): 5 chemical-shift based assignments, quality = 0.109, support = 6.53, residual support = 68.6: HD2 HIS 122 - HN HIS 122 2.58 +/- 0.32 99.857% * 97.1528% (0.11 6.53 68.56) = 100.000% kept HE22 GLN 116 - HN HIS 122 8.30 +/- 0.72 0.143% * 0.3289% (0.12 0.02 0.02) = 0.000% HE22 GLN 17 - HN HIS 122 21.48 +/- 1.07 0.000% * 0.9451% (0.35 0.02 0.02) = 0.000% HE22 GLN 90 - HN HIS 122 26.15 +/- 1.99 0.000% * 0.7368% (0.27 0.02 0.02) = 0.000% HE22 GLN 32 - HN HIS 122 27.85 +/- 0.83 0.000% * 0.8364% (0.31 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 585 (4.88, 7.24, 114.00 ppm): 3 chemical-shift based assignments, quality = 0.295, support = 5.14, residual support = 68.6: O HA HIS 122 - HN HIS 122 2.88 +/- 0.04 99.980% * 99.2770% (0.30 5.14 68.56) = 100.000% kept HA VAL 41 - HN HIS 122 12.13 +/- 0.48 0.019% * 0.4613% (0.35 0.02 0.02) = 0.000% HA PHE 45 - HN HIS 122 17.96 +/- 0.35 0.002% * 0.2617% (0.20 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 588 (3.95, 7.51, 116.39 ppm): 12 chemical-shift based assignments, quality = 0.536, support = 5.91, residual support = 264.6: O HA LYS+ 121 - HN LYS+ 121 2.78 +/- 0.03 79.731% * 52.0746% (0.49 6.40 320.43) = 82.499% kept O HA ALA 120 - HN LYS+ 121 3.53 +/- 0.02 18.984% * 46.3907% (0.77 3.58 1.52) = 17.499% kept QB SER 117 - HN LYS+ 121 5.57 +/- 0.24 1.278% * 0.0746% (0.22 0.02 0.02) = 0.002% HA LYS+ 65 - HN LYS+ 121 15.63 +/- 0.54 0.003% * 0.2407% (0.72 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 121 16.52 +/- 0.39 0.002% * 0.1843% (0.55 0.02 0.02) = 0.000% HA2 GLY 16 - HN LYS+ 121 19.15 +/- 1.24 0.001% * 0.2539% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 121 23.30 +/- 0.45 0.000% * 0.2539% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 121 25.07 +/- 0.37 0.000% * 0.2149% (0.64 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 121 21.77 +/- 0.63 0.000% * 0.0828% (0.25 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 121 23.80 +/- 0.44 0.000% * 0.1412% (0.42 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 121 22.38 +/- 0.61 0.000% * 0.0414% (0.12 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 121 24.94 +/- 0.52 0.000% * 0.0470% (0.14 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 589 (3.96, 7.43, 118.69 ppm): 13 chemical-shift based assignments, quality = 0.734, support = 3.58, residual support = 11.6: O HA ALA 120 - HN ALA 120 2.78 +/- 0.06 94.922% * 65.0839% (0.74 3.58 11.75) = 98.704% kept HA LYS+ 121 - HN ALA 120 5.14 +/- 0.16 2.507% * 32.2901% (0.35 3.79 1.52) = 1.294% kept QB SER 117 - HN ALA 120 5.10 +/- 0.13 2.561% * 0.0615% (0.12 0.02 6.97) = 0.003% HA LYS+ 65 - HN ALA 120 14.74 +/- 0.52 0.004% * 0.4531% (0.92 0.02 0.02) = 0.000% HA2 GLY 16 - HN ALA 120 18.85 +/- 0.99 0.001% * 0.4531% (0.92 0.02 0.02) = 0.000% HB THR 94 - HN ALA 120 16.44 +/- 0.37 0.002% * 0.2036% (0.41 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 120 20.41 +/- 0.61 0.001% * 0.2389% (0.49 0.02 0.02) = 0.000% QB SER 85 - HN ALA 120 23.76 +/- 0.45 0.000% * 0.4531% (0.92 0.02 0.02) = 0.000% QB SER 48 - HN ALA 120 24.19 +/- 0.33 0.000% * 0.2571% (0.52 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 120 22.11 +/- 0.47 0.000% * 0.1402% (0.28 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 120 22.92 +/- 0.55 0.000% * 0.1402% (0.28 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 120 26.27 +/- 0.53 0.000% * 0.1549% (0.31 0.02 0.02) = 0.000% HA SER 48 - HN ALA 120 25.38 +/- 0.33 0.000% * 0.0701% (0.14 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 592 (1.67, 7.45, 128.80 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 4.56, residual support = 14.6: HB2 LEU 123 - HN ALA 124 4.03 +/- 0.25 99.244% * 96.4922% (0.76 4.56 14.61) = 99.997% kept HB2 LYS+ 121 - HN ALA 124 9.46 +/- 0.18 0.631% * 0.4025% (0.73 0.02 0.02) = 0.003% QD LYS+ 65 - HN ALA 124 13.52 +/- 1.16 0.080% * 0.4237% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 124 18.43 +/- 0.98 0.012% * 0.5244% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 124 18.70 +/- 0.89 0.011% * 0.5244% (0.95 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 124 23.22 +/- 0.92 0.003% * 0.4439% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 124 21.59 +/- 0.66 0.005% * 0.2698% (0.49 0.02 0.02) = 0.000% HB2 LEU 73 - HN ALA 124 20.43 +/- 1.10 0.006% * 0.1382% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN ALA 124 20.16 +/- 1.24 0.007% * 0.1097% (0.20 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 124 27.92 +/- 1.06 0.001% * 0.4630% (0.84 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 124 25.20 +/- 0.79 0.002% * 0.2081% (0.38 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.19 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 2.28 +/- 0.33 99.980% * 87.6475% (0.65 1.89 9.46) = 100.000% kept HB2 LEU 63 - HN ALA 124 11.27 +/- 1.09 0.010% * 0.5389% (0.38 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 124 13.21 +/- 0.91 0.004% * 0.8129% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 124 14.52 +/- 1.40 0.002% * 0.8129% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 124 17.45 +/- 0.61 0.001% * 1.2454% (0.87 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 124 17.65 +/- 1.08 0.001% * 1.0973% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 124 19.49 +/- 1.02 0.000% * 0.9862% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 124 19.22 +/- 0.78 0.000% * 1.0973% (0.76 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 124 18.48 +/- 1.20 0.000% * 0.6989% (0.49 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 124 21.15 +/- 0.91 0.000% * 1.2876% (0.90 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 124 20.22 +/- 1.16 0.000% * 0.9288% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 124 22.04 +/- 2.01 0.000% * 0.6989% (0.49 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 124 23.74 +/- 0.70 0.000% * 1.2454% (0.87 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 124 21.72 +/- 2.12 0.000% * 0.2514% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 124 24.62 +/- 1.17 0.000% * 0.2514% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 124 28.38 +/- 1.09 0.000% * 0.3992% (0.28 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 594 (3.95, 7.46, 121.46 ppm): 10 chemical-shift based assignments, quality = 0.974, support = 3.94, residual support = 24.3: HA ALA 120 - HN LEU 123 3.02 +/- 0.23 76.392% * 69.7864% (0.99 4.18 27.02) = 88.900% kept HA LYS+ 121 - HN LEU 123 3.76 +/- 0.22 23.463% * 28.3688% (0.84 2.02 2.40) = 11.100% kept QB SER 117 - HN LEU 123 8.76 +/- 0.18 0.130% * 0.1638% (0.49 0.02 0.02) = 0.000% HA LYS+ 65 - HN LEU 123 13.69 +/- 0.88 0.010% * 0.2311% (0.69 0.02 0.02) = 0.000% HA2 GLY 16 - HN LEU 123 16.85 +/- 1.49 0.003% * 0.2572% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN LEU 123 18.71 +/- 0.34 0.001% * 0.3018% (0.90 0.02 0.02) = 0.000% QB SER 85 - HN LEU 123 25.15 +/- 0.37 0.000% * 0.2572% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN LEU 123 26.44 +/- 0.39 0.000% * 0.3247% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 123 25.62 +/- 0.54 0.000% * 0.2572% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 123 23.85 +/- 0.63 0.000% * 0.0519% (0.15 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.987, support = 4.77, residual support = 31.0: HB3 HIS 122 - HN LEU 123 3.94 +/- 0.51 92.282% * 82.0798% (0.99 4.83 31.54) = 98.238% kept QE LYS+ 121 - HN LEU 123 6.30 +/- 1.03 7.713% * 17.6118% (0.76 1.34 2.40) = 1.762% kept HG2 GLN 30 - HN LEU 123 23.07 +/- 0.59 0.003% * 0.0953% (0.28 0.02 0.02) = 0.000% HB3 ASP- 78 - HN LEU 123 28.83 +/- 0.68 0.001% * 0.1668% (0.49 0.02 0.02) = 0.000% HB3 ASN 28 - HN LEU 123 26.22 +/- 0.62 0.001% * 0.0464% (0.14 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 596 (1.85, 7.46, 121.46 ppm): 14 chemical-shift based assignments, quality = 0.764, support = 5.51, residual support = 199.7: HG LEU 123 - HN LEU 123 3.55 +/- 0.18 97.213% * 96.6337% (0.76 5.51 199.69) = 99.994% kept HB3 ASP- 105 - HN LEU 123 8.23 +/- 0.38 0.692% * 0.3504% (0.76 0.02 0.02) = 0.003% QB LYS+ 66 - HN LEU 123 7.24 +/- 0.90 1.718% * 0.0907% (0.20 0.02 0.02) = 0.002% HG3 PRO 68 - HN LEU 123 11.65 +/- 2.25 0.262% * 0.3978% (0.87 0.02 0.02) = 0.001% QB LYS+ 106 - HN LEU 123 12.62 +/- 0.32 0.051% * 0.2056% (0.45 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 123 15.76 +/- 0.60 0.014% * 0.3830% (0.84 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 123 15.00 +/- 0.65 0.019% * 0.2232% (0.49 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 123 15.41 +/- 0.47 0.015% * 0.1564% (0.34 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 123 20.05 +/- 0.79 0.003% * 0.2966% (0.65 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 123 16.90 +/- 0.56 0.009% * 0.0621% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 123 22.68 +/- 0.83 0.002% * 0.3504% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 123 22.92 +/- 1.02 0.001% * 0.3672% (0.80 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 123 26.31 +/- 0.52 0.001% * 0.2596% (0.57 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 123 26.97 +/- 0.38 0.001% * 0.2232% (0.49 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.17 A, kept. Peak 597 (1.67, 7.46, 121.46 ppm): 11 chemical-shift based assignments, quality = 0.757, support = 5.79, residual support = 197.7: O HB2 LEU 123 - HN LEU 123 2.49 +/- 0.42 97.836% * 67.8960% (0.76 5.85 199.69) = 99.025% kept HB2 LYS+ 121 - HN LEU 123 4.97 +/- 0.16 2.152% * 30.4014% (0.73 2.75 2.40) = 0.975% QD LYS+ 65 - HN LEU 123 14.15 +/- 0.91 0.005% * 0.2323% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 123 16.06 +/- 0.91 0.002% * 0.2875% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 123 18.32 +/- 0.58 0.001% * 0.2875% (0.95 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 123 19.82 +/- 0.43 0.001% * 0.2434% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 123 17.63 +/- 0.74 0.001% * 0.1480% (0.49 0.02 0.02) = 0.000% HB2 LEU 73 - HN LEU 123 18.60 +/- 0.57 0.001% * 0.0758% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LEU 123 18.11 +/- 0.88 0.001% * 0.0602% (0.20 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 123 21.37 +/- 0.53 0.000% * 0.1141% (0.38 0.02 0.02) = 0.000% HB VAL 83 - HN LEU 123 25.01 +/- 0.68 0.000% * 0.2539% (0.84 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.07 A, kept. Peak 598 (0.85, 7.46, 121.46 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 6.38, residual support = 199.7: QD1 LEU 123 - HN LEU 123 2.46 +/- 0.21 96.126% * 98.8095% (0.90 6.38 199.69) = 99.997% kept QD2 LEU 123 - HN LEU 123 4.31 +/- 0.07 3.564% * 0.0533% (0.15 0.02 199.69) = 0.002% QG1 VAL 70 - HN LEU 123 7.67 +/- 0.66 0.134% * 0.2371% (0.69 0.02 0.02) = 0.000% HB3 LEU 104 - HN LEU 123 8.85 +/- 0.65 0.055% * 0.3421% (0.99 0.02 0.02) = 0.000% HB3 LEU 63 - HN LEU 123 8.20 +/- 1.07 0.115% * 0.0533% (0.15 0.02 0.02) = 0.000% QD1 LEU 71 - HN LEU 123 14.97 +/- 0.95 0.002% * 0.3095% (0.90 0.02 0.02) = 0.000% QG1 VAL 18 - HN LEU 123 14.60 +/- 0.96 0.003% * 0.1954% (0.57 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 601 (3.96, 7.24, 114.00 ppm): 12 chemical-shift based assignments, quality = 0.259, support = 6.64, residual support = 30.5: O HA LYS+ 121 - HN HIS 122 3.57 +/- 0.05 64.112% * 41.1380% (0.20 7.14 52.03) = 56.464% kept HA ALA 120 - HN HIS 122 3.97 +/- 0.33 35.244% * 57.6980% (0.33 5.99 2.55) = 43.535% kept QB SER 117 - HN HIS 122 7.79 +/- 0.20 0.604% * 0.0508% (0.09 0.02 0.02) = 0.001% HA LYS+ 65 - HN HIS 122 13.81 +/- 0.78 0.020% * 0.1880% (0.33 0.02 0.02) = 0.000% HA2 GLY 16 - HN HIS 122 16.91 +/- 1.41 0.006% * 0.1966% (0.34 0.02 0.02) = 0.000% HB THR 94 - HN HIS 122 16.48 +/- 0.41 0.007% * 0.1318% (0.23 0.02 0.02) = 0.000% QB SER 85 - HN HIS 122 23.08 +/- 0.45 0.001% * 0.1966% (0.34 0.02 0.02) = 0.000% QB SER 48 - HN HIS 122 24.85 +/- 0.38 0.001% * 0.1557% (0.27 0.02 0.02) = 0.000% HD2 PRO 52 - HN HIS 122 22.17 +/- 0.56 0.001% * 0.0695% (0.12 0.02 0.02) = 0.000% HA2 GLY 51 - HN HIS 122 24.20 +/- 0.42 0.001% * 0.0991% (0.17 0.02 0.02) = 0.000% HA ALA 88 - HN HIS 122 22.47 +/- 0.64 0.001% * 0.0357% (0.06 0.02 0.02) = 0.000% HA GLN 32 - HN HIS 122 22.88 +/- 0.46 0.001% * 0.0403% (0.07 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 602 (3.70, 7.24, 114.00 ppm): 7 chemical-shift based assignments, quality = 0.265, support = 3.89, residual support = 11.1: HA ILE 119 - HN HIS 122 3.47 +/- 0.28 88.106% * 54.2245% (0.27 3.88 12.11) = 89.961% kept HA THR 118 - HN HIS 122 4.95 +/- 0.22 11.864% * 44.9384% (0.21 4.05 2.36) = 10.039% kept HD3 PRO 58 - HN HIS 122 14.34 +/- 0.27 0.019% * 0.1018% (0.10 0.02 0.02) = 0.000% HA2 GLY 109 - HN HIS 122 16.88 +/- 0.25 0.007% * 0.1130% (0.11 0.02 0.02) = 0.000% HA VAL 75 - HN HIS 122 20.72 +/- 0.32 0.002% * 0.1926% (0.19 0.02 0.02) = 0.000% HA ALA 84 - HN HIS 122 21.03 +/- 0.41 0.002% * 0.1782% (0.17 0.02 0.02) = 0.000% HB2 TRP 49 - HN HIS 122 27.06 +/- 0.43 0.000% * 0.2515% (0.24 0.02 0.02) = 0.000% Distance limit 3.97 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 = 5.26, residual support = 68.6: O HB2 HIS 122 - HN HIS 122 3.56 +/- 0.27 98.570% * 98.4628% (0.11 5.26 68.56) = 99.997% kept HA LEU 63 - HN HIS 122 7.55 +/- 0.78 1.376% * 0.2124% (0.06 0.02 0.02) = 0.003% HA LYS+ 112 - HN HIS 122 12.60 +/- 0.25 0.054% * 0.6867% (0.20 0.02 0.02) = 0.000% HB2 HIS 22 - HN HIS 122 27.70 +/- 0.70 0.000% * 0.6381% (0.19 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.01 A, kept. Peak 604 (2.76, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.321, support = 6.09, residual support = 67.7: O HB3 HIS 122 - HN HIS 122 2.70 +/- 0.26 92.955% * 59.1693% (0.33 6.08 68.56) = 95.050% kept QE LYS+ 121 - HN HIS 122 5.26 +/- 1.17 7.045% * 40.6572% (0.21 6.35 52.03) = 4.950% kept HB3 ASP- 78 - HN HIS 122 26.94 +/- 0.59 0.000% * 0.1365% (0.23 0.02 0.02) = 0.000% HG2 GLN 30 - HN HIS 122 21.67 +/- 0.55 0.000% * 0.0370% (0.06 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 605 (1.66, 7.24, 114.00 ppm): 12 chemical-shift based assignments, quality = 0.326, support = 7.37, residual support = 50.9: HB2 LYS+ 121 - HN HIS 122 3.24 +/- 0.28 86.502% * 72.4740% (0.33 7.49 52.03) = 94.640% kept HB2 LEU 123 - HN HIS 122 4.58 +/- 0.49 13.435% * 26.4286% (0.17 5.31 31.54) = 5.360% kept QD LYS+ 65 - HN HIS 122 14.26 +/- 0.88 0.013% * 0.1974% (0.34 0.02 0.02) = 0.000% QD LYS+ 102 - HN HIS 122 14.64 +/- 0.89 0.012% * 0.1485% (0.26 0.02 0.02) = 0.000% QD LYS+ 38 - HN HIS 122 17.64 +/- 0.45 0.004% * 0.2028% (0.35 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN HIS 122 16.57 +/- 0.82 0.005% * 0.0841% (0.15 0.02 0.02) = 0.000% QB ALA 57 - HN HIS 122 14.47 +/- 0.33 0.011% * 0.0358% (0.06 0.02 0.02) = 0.000% HG3 PRO 93 - HN HIS 122 18.04 +/- 0.43 0.003% * 0.1076% (0.19 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN HIS 122 16.21 +/- 0.77 0.006% * 0.0510% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN HIS 122 16.47 +/- 0.46 0.005% * 0.0316% (0.05 0.02 0.02) = 0.000% HB VAL 83 - HN HIS 122 22.88 +/- 0.68 0.001% * 0.2028% (0.35 0.02 0.02) = 0.000% HB3 MET 92 - HN HIS 122 19.33 +/- 0.62 0.002% * 0.0358% (0.06 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 606 (1.52, 7.24, 114.00 ppm): 9 chemical-shift based assignments, quality = 0.307, support = 6.62, residual support = 52.0: HB3 LYS+ 121 - HN HIS 122 3.58 +/- 0.46 64.933% * 67.7297% (0.35 6.49 52.03) = 80.208% kept HD2 LYS+ 121 - HN HIS 122 4.36 +/- 1.24 34.655% * 31.3122% (0.15 7.15 52.03) = 19.790% kept HG LEU 104 - HN HIS 122 8.91 +/- 0.70 0.237% * 0.2088% (0.35 0.02 0.02) = 0.001% QD LYS+ 66 - HN HIS 122 9.85 +/- 0.87 0.140% * 0.1706% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN HIS 122 13.70 +/- 0.25 0.016% * 0.1966% (0.33 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN HIS 122 14.58 +/- 0.70 0.012% * 0.0727% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN HIS 122 17.33 +/- 0.70 0.004% * 0.1910% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN HIS 122 20.48 +/- 1.70 0.002% * 0.0592% (0.10 0.02 0.02) = 0.000% QG2 THR 26 - HN HIS 122 19.98 +/- 0.47 0.002% * 0.0592% (0.10 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.03 A, kept. Peak 607 (0.86, 7.24, 114.00 ppm): 7 chemical-shift based assignments, quality = 0.307, support = 6.33, residual support = 31.5: QD1 LEU 123 - HN HIS 122 3.21 +/- 0.40 96.805% * 98.4915% (0.31 6.33 31.54) = 99.992% kept HB3 LEU 63 - HN HIS 122 7.25 +/- 0.88 1.287% * 0.2321% (0.23 0.02 0.02) = 0.003% QG1 VAL 70 - HN HIS 122 7.43 +/- 0.57 0.809% * 0.3556% (0.35 0.02 0.02) = 0.003% HB3 LEU 104 - HN HIS 122 7.21 +/- 0.61 1.043% * 0.1888% (0.19 0.02 0.02) = 0.002% QG1 VAL 18 - HN HIS 122 13.59 +/- 1.01 0.024% * 0.3580% (0.35 0.02 0.02) = 0.000% QD1 LEU 71 - HN HIS 122 14.25 +/- 0.85 0.016% * 0.3112% (0.31 0.02 0.02) = 0.000% QG1 VAL 108 - HN HIS 122 14.09 +/- 0.25 0.017% * 0.0628% (0.06 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.525, support = 2.17, residual support = 5.59: HA THR 118 - HN LYS+ 121 3.20 +/- 0.22 76.086% * 40.7374% (0.49 2.09 7.57) = 69.178% kept HA ILE 119 - HN LYS+ 121 3.92 +/- 0.10 23.896% * 57.7917% (0.61 2.35 1.13) = 30.822% kept HD3 PRO 58 - HN LYS+ 121 14.18 +/- 0.19 0.010% * 0.1789% (0.22 0.02 0.02) = 0.000% HA2 GLY 109 - HN LYS+ 121 15.58 +/- 0.23 0.006% * 0.1986% (0.25 0.02 0.02) = 0.000% HA ALA 84 - HN LYS+ 121 21.50 +/- 0.40 0.001% * 0.3131% (0.39 0.02 0.02) = 0.000% HA VAL 75 - HN LYS+ 121 21.86 +/- 0.32 0.001% * 0.3385% (0.42 0.02 0.02) = 0.000% HB2 TRP 49 - HN LYS+ 121 26.79 +/- 0.48 0.000% * 0.4419% (0.55 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 609 (1.66, 7.51, 116.39 ppm): 12 chemical-shift based assignments, quality = 0.758, support = 6.83, residual support = 320.4: O HB2 LYS+ 121 - HN LYS+ 121 2.07 +/- 0.07 99.354% * 98.2206% (0.76 6.83 320.43) = 99.999% kept HB2 LEU 123 - HN LYS+ 121 5.02 +/- 0.64 0.641% * 0.1480% (0.39 0.02 2.40) = 0.001% QD LYS+ 65 - HN LYS+ 121 15.58 +/- 0.71 0.001% * 0.2935% (0.77 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 121 15.49 +/- 0.96 0.001% * 0.2208% (0.58 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 121 14.24 +/- 0.82 0.001% * 0.0758% (0.20 0.02 0.02) = 0.000% QD LYS+ 38 - HN LYS+ 121 19.52 +/- 0.60 0.000% * 0.3014% (0.79 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 121 17.50 +/- 0.39 0.000% * 0.1600% (0.42 0.02 0.02) = 0.000% QB ALA 57 - HN LYS+ 121 14.66 +/- 0.18 0.001% * 0.0533% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN LYS+ 121 14.47 +/- 0.55 0.001% * 0.0469% (0.12 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LYS+ 121 17.66 +/- 0.80 0.000% * 0.1250% (0.33 0.02 0.02) = 0.000% HB VAL 83 - HN LYS+ 121 23.79 +/- 0.63 0.000% * 0.3014% (0.79 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 121 18.67 +/- 0.65 0.000% * 0.0533% (0.14 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 610 (1.50, 7.51, 116.39 ppm): 8 chemical-shift based assignments, quality = 0.55, support = 5.3, residual support = 250.3: HD2 LYS+ 121 - HN LYS+ 121 3.25 +/- 0.53 39.721% * 83.1279% (0.64 5.91 320.43) = 77.998% kept QB ALA 120 - HN LYS+ 121 2.98 +/- 0.07 60.173% * 15.4786% (0.22 3.17 1.52) = 22.002% kept HG LEU 115 - HN LYS+ 121 9.42 +/- 0.78 0.066% * 0.0977% (0.22 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 121 11.10 +/- 0.76 0.024% * 0.1445% (0.33 0.02 0.02) = 0.000% HB3 LEU 40 - HN LYS+ 121 12.13 +/- 0.42 0.013% * 0.1711% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 121 16.05 +/- 0.56 0.002% * 0.3049% (0.70 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 121 18.80 +/- 0.75 0.001% * 0.3507% (0.80 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 121 21.42 +/- 0.41 0.000% * 0.3245% (0.74 0.02 0.02) = 0.000% Distance limit 2.77 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 = 5.86, residual support = 320.4: HG2 LYS+ 121 - HN LYS+ 121 3.96 +/- 0.25 91.206% * 99.0684% (0.77 5.86 320.43) = 99.989% kept HG13 ILE 119 - HN LYS+ 121 6.09 +/- 0.10 7.406% * 0.0694% (0.16 0.02 1.13) = 0.006% QG2 VAL 107 - HN LYS+ 121 8.10 +/- 0.17 1.302% * 0.3474% (0.79 0.02 0.02) = 0.005% HG13 ILE 103 - HN LYS+ 121 13.04 +/- 0.46 0.076% * 0.2267% (0.52 0.02 0.02) = 0.000% QB ALA 20 - HN LYS+ 121 19.74 +/- 0.55 0.006% * 0.2267% (0.52 0.02 0.02) = 0.000% HB3 LEU 31 - HN LYS+ 121 21.75 +/- 0.80 0.003% * 0.0614% (0.14 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.17 A, kept. Peak 612 (0.85, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.719, support = 2.21, residual support = 2.4: QD1 LEU 123 - HN LYS+ 121 4.39 +/- 0.12 85.566% * 96.6313% (0.72 2.21 2.40) = 99.946% kept HB3 LEU 104 - HN LYS+ 121 8.17 +/- 0.43 2.219% * 0.9679% (0.79 0.02 0.02) = 0.026% QD2 LEU 123 - HN LYS+ 121 6.34 +/- 0.11 9.698% * 0.1507% (0.12 0.02 2.40) = 0.018% QG1 VAL 70 - HN LYS+ 121 9.62 +/- 0.58 0.861% * 0.6708% (0.55 0.02 0.02) = 0.007% HB3 LEU 63 - HN LYS+ 121 8.92 +/- 0.92 1.558% * 0.1507% (0.12 0.02 0.02) = 0.003% QG1 VAL 18 - HN LYS+ 121 14.88 +/- 0.84 0.061% * 0.5529% (0.45 0.02 0.02) = 0.000% QD1 LEU 71 - HN LYS+ 121 16.23 +/- 0.89 0.037% * 0.8758% (0.72 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.40 A, kept. Peak 613 (2.04, 7.43, 118.69 ppm): 11 chemical-shift based assignments, quality = 0.905, support = 5.12, residual support = 48.8: HB ILE 119 - HN ALA 120 2.97 +/- 0.19 99.934% * 97.5203% (0.90 5.12 48.84) = 100.000% kept HB2 LYS+ 111 - HN ALA 120 11.13 +/- 0.65 0.040% * 0.1199% (0.28 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 120 14.25 +/- 0.27 0.009% * 0.3244% (0.77 0.02 0.02) = 0.000% HB3 PRO 68 - HN ALA 120 15.99 +/- 1.45 0.005% * 0.2355% (0.56 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 120 15.73 +/- 0.66 0.005% * 0.1741% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 120 18.93 +/- 0.60 0.002% * 0.2968% (0.71 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ALA 120 20.18 +/- 0.42 0.001% * 0.3875% (0.92 0.02 0.02) = 0.000% HB2 GLN 30 - HN ALA 120 22.02 +/- 0.53 0.001% * 0.3806% (0.90 0.02 0.02) = 0.000% HG3 GLN 30 - HN ALA 120 23.87 +/- 0.84 0.000% * 0.3673% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - HN ALA 120 19.21 +/- 1.02 0.002% * 0.0968% (0.23 0.02 0.02) = 0.000% HB2 GLN 17 - HN ALA 120 19.46 +/- 0.63 0.001% * 0.0968% (0.23 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.03 A, kept. Peak 614 (1.49, 7.43, 118.69 ppm): 9 chemical-shift based assignments, quality = 0.486, support = 3.39, residual support = 11.7: O QB ALA 120 - HN ALA 120 1.97 +/- 0.05 99.413% * 95.3167% (0.49 3.39 11.75) = 99.997% kept HD2 LYS+ 121 - HN ALA 120 5.16 +/- 0.77 0.529% * 0.5619% (0.49 0.02 1.52) = 0.003% HG LEU 115 - HN ALA 120 7.46 +/- 0.86 0.047% * 0.5619% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 120 10.09 +/- 0.79 0.006% * 0.2113% (0.18 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 120 13.73 +/- 0.35 0.001% * 0.8162% (0.71 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 120 11.75 +/- 2.35 0.004% * 0.1648% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 120 14.83 +/- 0.70 0.001% * 0.6478% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 120 18.33 +/- 0.78 0.000% * 0.9859% (0.85 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 120 21.60 +/- 0.31 0.000% * 0.7336% (0.63 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 615 (0.97, 7.43, 118.69 ppm): 8 chemical-shift based assignments, quality = 0.486, support = 5.77, residual support = 48.8: QG2 ILE 119 - HN ALA 120 2.55 +/- 0.22 99.808% * 96.6950% (0.49 5.77 48.84) = 99.999% kept QD1 LEU 67 - HN ALA 120 9.15 +/- 2.51 0.140% * 0.5103% (0.74 0.02 0.02) = 0.001% QD2 LEU 40 - HN ALA 120 10.11 +/- 0.46 0.032% * 0.4870% (0.71 0.02 0.02) = 0.000% QG2 ILE 103 - HN ALA 120 11.74 +/- 0.53 0.013% * 0.5715% (0.83 0.02 0.02) = 0.000% QD1 ILE 103 - HN ALA 120 13.92 +/- 0.74 0.004% * 0.4628% (0.67 0.02 0.02) = 0.000% QD2 LEU 71 - HN ALA 120 16.26 +/- 0.53 0.002% * 0.5323% (0.77 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ALA 120 18.77 +/- 1.06 0.001% * 0.6150% (0.89 0.02 0.02) = 0.000% HB VAL 75 - HN ALA 120 20.34 +/- 0.67 0.000% * 0.1261% (0.18 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 616 (3.96, 8.66, 115.11 ppm): 12 chemical-shift based assignments, quality = 0.249, support = 3.31, residual support = 17.7: O QB SER 117 - HN SER 117 2.19 +/- 0.08 99.892% * 85.5516% (0.25 3.31 17.66) = 99.998% kept HA ALA 120 - HN SER 117 7.30 +/- 0.15 0.076% * 1.9588% (0.95 0.02 6.97) = 0.002% HA LYS+ 121 - HN SER 117 8.51 +/- 0.34 0.030% * 1.1724% (0.57 0.02 0.02) = 0.000% HB THR 94 - HN SER 117 15.23 +/- 0.30 0.001% * 1.3396% (0.65 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 117 17.85 +/- 0.52 0.000% * 1.9115% (0.92 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 117 18.13 +/- 0.49 0.000% * 0.7063% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 117 22.27 +/- 0.74 0.000% * 1.9984% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HN SER 117 19.91 +/- 0.32 0.000% * 1.0079% (0.49 0.02 0.02) = 0.000% QB SER 85 - HN SER 117 22.73 +/- 0.51 0.000% * 1.9984% (0.97 0.02 0.02) = 0.000% QB SER 48 - HN SER 117 22.95 +/- 0.33 0.000% * 1.5825% (0.76 0.02 0.02) = 0.000% HA ALA 88 - HN SER 117 21.40 +/- 0.55 0.000% * 0.3627% (0.18 0.02 0.02) = 0.000% HA GLN 32 - HN SER 117 28.66 +/- 0.51 0.000% * 0.4098% (0.20 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 617 (2.52, 8.66, 115.11 ppm): 5 chemical-shift based assignments, quality = 0.377, support = 5.12, residual support = 28.2: HG3 GLN 116 - HN SER 117 5.05 +/- 0.36 41.197% * 69.0676% (0.49 5.00 28.23) = 62.111% kept HG2 GLN 116 - HN SER 117 4.76 +/- 0.68 58.022% * 29.9130% (0.20 5.33 28.23) = 37.886% kept HB3 PHE 95 - HN SER 117 9.95 +/- 0.25 0.759% * 0.1416% (0.25 0.02 0.02) = 0.002% HB3 TRP 87 - HN SER 117 18.22 +/- 0.32 0.020% * 0.3214% (0.57 0.02 0.02) = 0.000% HG2 GLU- 25 - HN SER 117 32.96 +/- 0.51 0.001% * 0.5564% (0.98 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.46 A, kept. Peak 618 (2.36, 8.66, 115.11 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 4.86, residual support = 28.2: HB2 GLN 116 - HN SER 117 3.09 +/- 0.17 99.933% * 98.7654% (0.97 4.86 28.23) = 100.000% kept HB3 PHE 97 - HN SER 117 12.14 +/- 0.31 0.029% * 0.4211% (1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HN SER 117 11.77 +/- 0.91 0.036% * 0.3058% (0.73 0.02 0.02) = 0.000% HB2 GLU- 100 - HN SER 117 22.03 +/- 0.44 0.001% * 0.3777% (0.90 0.02 0.02) = 0.000% QG GLU- 79 - HN SER 117 25.50 +/- 0.65 0.000% * 0.1300% (0.31 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.03 A, kept. Peak 620 (2.53, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 7.06, residual support = 113.6: HG2 GLN 116 - HN GLN 116 3.61 +/- 0.22 99.571% * 99.4082% (0.73 7.06 113.56) = 99.999% kept HB3 PHE 95 - HN GLN 116 8.99 +/- 0.29 0.428% * 0.3104% (0.80 0.02 0.02) = 0.001% HG2 GLU- 25 - HN GLN 116 31.90 +/- 0.55 0.000% * 0.2815% (0.73 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.11 A, kept. Peak 621 (2.37, 8.17, 116.99 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 7.64, residual support = 113.6: O HB2 GLN 116 - HN GLN 116 2.06 +/- 0.04 99.985% * 99.1549% (0.98 7.64 113.56) = 100.000% kept HB2 PRO 58 - HN GLN 116 9.46 +/- 0.97 0.013% * 0.1188% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLN 116 12.52 +/- 0.30 0.002% * 0.2376% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLN 116 22.84 +/- 0.46 0.000% * 0.2650% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HN GLN 116 23.94 +/- 0.68 0.000% * 0.1500% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HN GLN 116 26.74 +/- 0.71 0.000% * 0.0737% (0.28 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 622 (1.99, 8.17, 116.99 ppm): 11 chemical-shift based assignments, quality = 0.795, support = 7.43, residual support = 95.5: HB2 LEU 115 - HN GLN 116 3.49 +/- 0.17 86.347% * 67.3280% (0.80 7.61 100.58) = 94.896% kept QB GLU- 114 - HN GLN 116 5.10 +/- 0.28 9.827% * 31.8023% (0.69 4.19 0.52) = 5.101% kept HB2 LYS+ 111 - HN GLN 116 6.09 +/- 0.63 3.611% * 0.0341% (0.15 0.02 0.02) = 0.002% HG3 PRO 58 - HN GLN 116 9.94 +/- 0.66 0.182% * 0.1846% (0.84 0.02 0.02) = 0.001% HB2 LEU 67 - HN GLN 116 14.80 +/- 0.53 0.015% * 0.0909% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLN 116 18.76 +/- 1.31 0.004% * 0.1846% (0.84 0.02 0.02) = 0.000% HB ILE 19 - HN GLN 116 20.72 +/- 0.43 0.002% * 0.1689% (0.76 0.02 0.02) = 0.000% HB VAL 18 - HN GLN 116 17.00 +/- 1.06 0.007% * 0.0437% (0.20 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLN 116 20.27 +/- 0.77 0.002% * 0.0437% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLN 116 21.54 +/- 0.78 0.002% * 0.0437% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 116 31.24 +/- 0.42 0.000% * 0.0754% (0.34 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.20 A, kept. Peak 623 (1.46, 8.17, 116.99 ppm): 10 chemical-shift based assignments, quality = 0.768, support = 8.29, residual support = 100.6: HG LEU 115 - HN GLN 116 2.58 +/- 1.00 85.114% * 43.4499% (0.73 8.36 100.58) = 83.360% kept HB3 LEU 115 - HN GLN 116 4.09 +/- 0.14 13.220% * 55.8277% (0.98 7.95 100.58) = 16.636% kept QB ALA 120 - HN GLN 116 6.04 +/- 0.24 1.598% * 0.1040% (0.73 0.02 0.74) = 0.004% QG LYS+ 66 - HN GLN 116 11.11 +/- 0.57 0.044% * 0.0537% (0.38 0.02 0.02) = 0.000% HG LEU 67 - HN GLN 116 15.33 +/- 1.75 0.010% * 0.1432% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HN GLN 116 16.13 +/- 0.29 0.004% * 0.1404% (0.98 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 116 15.80 +/- 0.65 0.006% * 0.0319% (0.22 0.02 0.02) = 0.000% HB3 LEU 40 - HN GLN 116 17.63 +/- 0.33 0.003% * 0.0697% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN GLN 116 19.26 +/- 0.40 0.001% * 0.0811% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN GLN 116 22.17 +/- 1.23 0.001% * 0.0984% (0.69 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.04 A, kept. Peak 624 (0.45, 8.17, 116.99 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 7.61, residual support = 100.6: QD1 LEU 115 - HN GLN 116 3.18 +/- 0.92 99.988% * 99.6304% (0.49 7.61 100.58) = 100.000% kept QG1 VAL 75 - HN GLN 116 16.42 +/- 1.11 0.012% * 0.3696% (0.69 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.02 A, kept. Peak 625 (0.58, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 0.566, support = 10.0, residual support = 100.6: QD2 LEU 115 - HN GLN 116 2.79 +/- 0.47 98.875% * 98.5889% (0.57 10.00 100.58) = 99.997% kept QD1 LEU 63 - HN GLN 116 7.05 +/- 0.55 0.629% * 0.3125% (0.90 0.02 0.02) = 0.002% QD2 LEU 63 - HN GLN 116 7.65 +/- 0.80 0.466% * 0.2910% (0.84 0.02 0.02) = 0.001% QD1 LEU 104 - HN GLN 116 13.32 +/- 0.45 0.013% * 0.1075% (0.31 0.02 0.02) = 0.000% QD1 LEU 73 - HN GLN 116 17.35 +/- 0.56 0.002% * 0.3125% (0.90 0.02 0.02) = 0.000% QD2 LEU 98 - HN GLN 116 14.31 +/- 0.42 0.008% * 0.0538% (0.15 0.02 0.02) = 0.000% QG2 VAL 41 - HN GLN 116 16.01 +/- 0.44 0.004% * 0.0969% (0.28 0.02 0.02) = 0.000% QD2 LEU 80 - HN GLN 116 20.37 +/- 0.75 0.001% * 0.1833% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN GLN 116 20.52 +/- 1.22 0.001% * 0.0538% (0.15 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 626 (1.03, 8.17, 116.99 ppm): 4 chemical-shift based assignments, quality = 0.721, support = 1.44, residual support = 14.2: QD1 ILE 119 - HN GLN 116 4.55 +/- 0.30 84.532% * 89.2283% (0.73 1.46 14.46) = 98.565% kept HG3 LYS+ 112 - HN GLN 116 6.31 +/- 0.61 14.480% * 7.4689% (0.38 0.24 0.02) = 1.413% kept QG2 VAL 108 - HN GLN 116 9.84 +/- 0.31 0.877% * 1.6807% (1.00 0.02 0.02) = 0.019% HB2 LEU 104 - HN GLN 116 13.87 +/- 0.33 0.111% * 1.6220% (0.97 0.02 0.02) = 0.002% Distance limit 4.64 A violated in 0 structures by 0.03 A, kept. Peak 627 (3.45, 8.40, 122.87 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 0.75, residual support = 2.24: HA LYS+ 112 - HN LEU 115 3.47 +/- 0.21 99.941% * 94.6610% (0.90 0.75 2.24) = 99.998% kept HB2 HIS 122 - HN LEU 115 13.07 +/- 0.55 0.038% * 2.8147% (1.00 0.02 0.02) = 0.001% HB THR 46 - HN LEU 115 14.39 +/- 0.43 0.021% * 2.5243% (0.90 0.02 0.02) = 0.001% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 628 (2.34, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.223, support = 5.24, residual support = 100.6: HB2 GLN 116 - HN LEU 115 4.61 +/- 0.13 98.620% * 95.8198% (0.22 5.24 100.58) = 99.985% kept HB2 PRO 58 - HN LEU 115 10.58 +/- 0.96 0.822% * 1.3149% (0.80 0.02 0.02) = 0.011% HG2 PRO 52 - HN LEU 115 12.60 +/- 0.84 0.260% * 0.7362% (0.45 0.02 0.02) = 0.002% HB3 PHE 97 - HN LEU 115 12.28 +/- 0.34 0.284% * 0.5601% (0.34 0.02 0.02) = 0.002% HB2 GLU- 100 - HN LEU 115 22.75 +/- 0.53 0.007% * 0.2534% (0.15 0.02 0.02) = 0.000% HB2 GLU- 79 - HN LEU 115 23.25 +/- 0.63 0.006% * 0.2534% (0.15 0.02 0.02) = 0.000% HG3 GLU- 25 - HN LEU 115 31.74 +/- 0.54 0.001% * 1.0623% (0.65 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 4 structures by 0.51 A, kept. Peak 629 (1.99, 8.40, 122.87 ppm): 11 chemical-shift based assignments, quality = 0.794, support = 7.23, residual support = 218.1: O HB2 LEU 115 - HN LEU 115 2.12 +/- 0.24 87.588% * 63.7784% (0.80 7.38 229.83) = 94.475% kept QB GLU- 114 - HN LEU 115 3.22 +/- 0.35 9.233% * 35.3720% (0.69 4.77 16.89) = 5.523% kept HB2 LYS+ 111 - HN LEU 115 3.90 +/- 0.53 3.171% * 0.0333% (0.15 0.02 0.02) = 0.002% HG3 PRO 58 - HN LEU 115 10.58 +/- 0.70 0.007% * 0.1803% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - HN LEU 115 15.91 +/- 0.50 0.001% * 0.0888% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - HN LEU 115 20.37 +/- 1.28 0.000% * 0.1803% (0.84 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 115 20.54 +/- 0.46 0.000% * 0.1650% (0.76 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 115 17.20 +/- 1.13 0.000% * 0.0427% (0.20 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 115 20.81 +/- 0.80 0.000% * 0.0427% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 115 22.23 +/- 0.76 0.000% * 0.0427% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 115 30.04 +/- 0.47 0.000% * 0.0736% (0.34 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.01 A, kept. Peak 630 (1.46, 8.40, 122.87 ppm): 10 chemical-shift based assignments, quality = 0.859, support = 7.32, residual support = 229.8: O HB3 LEU 115 - HN LEU 115 3.37 +/- 0.05 44.535% * 56.9804% (0.98 7.32 229.83) = 52.139% kept HG LEU 115 - HN LEU 115 3.25 +/- 0.59 55.175% * 42.2183% (0.73 7.32 229.83) = 47.860% kept QB ALA 120 - HN LEU 115 7.90 +/- 0.18 0.261% * 0.1153% (0.73 0.02 0.02) = 0.001% QG LYS+ 66 - HN LEU 115 12.87 +/- 0.58 0.014% * 0.0596% (0.38 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 115 16.64 +/- 1.64 0.004% * 0.1589% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 115 16.42 +/- 0.32 0.003% * 0.1557% (0.98 0.02 0.02) = 0.000% HB3 LEU 40 - HN LEU 115 18.05 +/- 0.38 0.002% * 0.0773% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 115 18.79 +/- 0.38 0.001% * 0.0899% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 115 16.89 +/- 0.62 0.003% * 0.0354% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 115 21.63 +/- 1.23 0.001% * 0.1091% (0.69 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.02 A, kept. Peak 631 (1.14, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 1.5, residual support = 5.6: QG2 VAL 107 - HN LEU 115 2.64 +/- 0.20 99.249% * 91.8875% (0.53 1.50 5.60) = 99.995% kept HG13 ILE 119 - HN LEU 115 8.06 +/- 0.49 0.143% * 1.6910% (0.73 0.02 4.92) = 0.003% HD3 LYS+ 112 - HN LEU 115 6.57 +/- 0.64 0.590% * 0.3593% (0.15 0.02 2.24) = 0.002% HG2 LYS+ 121 - HN LEU 115 11.87 +/- 0.60 0.013% * 1.7797% (0.76 0.02 0.02) = 0.000% QB ALA 20 - HN LEU 115 18.33 +/- 0.61 0.001% * 2.3236% (1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HN LEU 115 14.40 +/- 0.27 0.004% * 0.3593% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN LEU 115 23.69 +/- 0.77 0.000% * 1.5996% (0.69 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 632 (0.61, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 9.05, residual support = 229.8: QD2 LEU 115 - HN LEU 115 3.83 +/- 0.56 97.425% * 98.8229% (0.65 9.05 229.83) = 99.997% kept QD1 LEU 63 - HN LEU 115 7.48 +/- 0.61 2.356% * 0.1042% (0.31 0.02 0.02) = 0.003% QD1 LEU 104 - HN LEU 115 13.52 +/- 0.43 0.063% * 0.3027% (0.90 0.02 0.02) = 0.000% QG2 ILE 89 - HN LEU 115 12.07 +/- 0.45 0.125% * 0.1151% (0.34 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 115 19.33 +/- 0.40 0.007% * 0.3192% (0.95 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 115 19.11 +/- 0.71 0.008% * 0.2318% (0.69 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 115 16.80 +/- 0.56 0.017% * 0.1042% (0.31 0.02 0.02) = 0.000% Distance limit 4.24 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 = 7.39, residual support = 229.8: QD1 LEU 115 - HN LEU 115 3.36 +/- 0.58 99.980% * 99.6812% (0.80 7.39 229.83) = 100.000% kept QG1 VAL 75 - HN LEU 115 15.11 +/- 1.09 0.020% * 0.3188% (0.95 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 634 (1.84, 8.62, 122.05 ppm): 14 chemical-shift based assignments, quality = 0.547, support = 6.74, residual support = 139.1: O HB ILE 103 - HN ILE 103 2.03 +/- 0.02 94.845% * 38.4894% (0.53 6.72 139.08) = 92.242% kept HG12 ILE 103 - HN ILE 103 3.34 +/- 0.15 5.097% * 60.2443% (0.80 6.92 139.08) = 7.758% kept QB LYS+ 106 - HN ILE 103 7.56 +/- 0.19 0.037% * 0.0431% (0.20 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ILE 103 9.04 +/- 0.18 0.012% * 0.0976% (0.45 0.02 4.74) = 0.000% HB VAL 41 - HN ILE 103 10.06 +/- 1.01 0.008% * 0.1408% (0.65 0.02 0.02) = 0.000% QB LYS+ 33 - HN ILE 103 15.51 +/- 0.57 0.000% * 0.0742% (0.34 0.02 0.02) = 0.000% HG LEU 123 - HN ILE 103 18.55 +/- 0.63 0.000% * 0.2133% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HN ILE 103 17.75 +/- 0.53 0.000% * 0.0976% (0.45 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 103 20.74 +/- 1.86 0.000% * 0.1232% (0.57 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 103 19.07 +/- 0.51 0.000% * 0.0605% (0.28 0.02 0.02) = 0.000% HB3 PRO 52 - HN ILE 103 24.51 +/- 0.46 0.000% * 0.2133% (0.98 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 103 19.57 +/- 0.51 0.000% * 0.0484% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - HN ILE 103 19.81 +/- 0.27 0.000% * 0.0484% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ILE 103 27.18 +/- 0.65 0.000% * 0.1059% (0.49 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 635 (1.15, 8.62, 122.05 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.22, residual support = 139.1: HG13 ILE 103 - HN ILE 103 4.32 +/- 0.07 99.398% * 98.5419% (0.65 6.22 139.08) = 99.998% kept HG2 LYS+ 121 - HN ILE 103 13.07 +/- 0.83 0.143% * 0.4728% (0.97 0.02 0.02) = 0.001% QG2 VAL 107 - HN ILE 103 12.96 +/- 0.15 0.137% * 0.4856% (0.99 0.02 0.02) = 0.001% HB3 LEU 31 - HN ILE 103 11.73 +/- 0.67 0.266% * 0.0858% (0.18 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 103 19.18 +/- 0.49 0.013% * 0.3169% (0.65 0.02 0.02) = 0.000% HG13 ILE 119 - HN ILE 103 15.86 +/- 0.66 0.042% * 0.0970% (0.20 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 4 structures by 0.53 A, kept. Peak 636 (0.98, 8.62, 122.05 ppm): 8 chemical-shift based assignments, quality = 0.823, support = 6.09, residual support = 139.1: QG2 ILE 103 - HN ILE 103 3.38 +/- 0.10 45.838% * 70.5575% (1.00 6.29 139.08) = 67.918% kept QD1 ILE 103 - HN ILE 103 3.31 +/- 0.33 53.591% * 28.5052% (0.45 5.67 139.08) = 32.080% kept QD2 LEU 40 - HN ILE 103 7.08 +/- 0.33 0.540% * 0.2164% (0.97 0.02 0.02) = 0.002% QD1 LEU 67 - HN ILE 103 13.45 +/- 1.52 0.014% * 0.2198% (0.98 0.02 0.02) = 0.000% QD2 LEU 71 - HN ILE 103 14.74 +/- 0.46 0.007% * 0.1269% (0.57 0.02 0.02) = 0.000% QG2 ILE 119 - HN ILE 103 14.90 +/- 0.34 0.006% * 0.0623% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HN ILE 103 16.17 +/- 0.65 0.004% * 0.0922% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ILE 103 19.92 +/- 0.40 0.001% * 0.2198% (0.98 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 637 (1.55, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 7.42, residual support = 219.0: HG LEU 104 - HN LEU 104 2.87 +/- 0.36 99.030% * 97.6163% (0.45 7.42 219.01) = 99.996% kept HG2 LYS+ 106 - HN LEU 104 6.97 +/- 0.33 0.647% * 0.4030% (0.69 0.02 0.02) = 0.003% HB3 LYS+ 121 - HN LEU 104 8.09 +/- 1.02 0.311% * 0.2630% (0.45 0.02 0.02) = 0.001% HG2 LYS+ 33 - HN LEU 104 16.74 +/- 1.60 0.004% * 0.5814% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LEU 104 15.61 +/- 0.36 0.005% * 0.3321% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LEU 104 17.46 +/- 0.64 0.003% * 0.3558% (0.61 0.02 0.02) = 0.000% QG LYS+ 81 - HN LEU 104 20.63 +/- 0.38 0.001% * 0.4483% (0.76 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.02 A, kept. Peak 638 (1.00, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.252, support = 7.2, residual support = 173.3: O HB2 LEU 104 - HN LEU 104 2.43 +/- 0.09 78.379% * 41.4493% (0.22 7.39 219.01) = 74.790% kept QG2 ILE 103 - HN LEU 104 3.13 +/- 0.21 19.132% * 57.2085% (0.34 6.65 37.67) = 25.196% kept QD2 LEU 40 - HN LEU 104 4.43 +/- 0.38 2.456% * 0.2454% (0.49 0.02 0.02) = 0.014% QD1 LEU 67 - HN LEU 104 10.33 +/- 1.80 0.022% * 0.2260% (0.45 0.02 0.02) = 0.000% QD1 ILE 119 - HN LEU 104 11.19 +/- 0.76 0.009% * 0.2454% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 104 15.58 +/- 0.65 0.001% * 0.4997% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 104 17.92 +/- 0.54 0.001% * 0.1257% (0.25 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 639 (0.72, 9.38, 128.74 ppm): 5 chemical-shift based assignments, quality = 0.795, support = 7.73, residual support = 207.4: QD2 LEU 104 - HN LEU 104 2.87 +/- 0.46 89.978% * 65.8714% (0.80 7.90 219.01) = 94.590% kept QD1 LEU 98 - HN LEU 104 4.56 +/- 0.55 10.004% * 33.8832% (0.69 4.74 4.47) = 5.410% kept QD1 ILE 19 - HN LEU 104 15.90 +/- 0.52 0.004% * 0.1347% (0.65 0.02 0.02) = 0.000% QG2 VAL 18 - HN LEU 104 13.91 +/- 0.60 0.010% * 0.0464% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 104 16.48 +/- 0.56 0.004% * 0.0643% (0.31 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.01 A, kept. Peak 640 (3.00, 7.80, 116.22 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 7.28, residual support = 56.8: HB2 PHE 97 - HN ASP- 105 2.18 +/- 0.25 99.598% * 98.7880% (0.69 7.28 56.83) = 99.999% kept QE LYS+ 106 - HN ASP- 105 6.35 +/- 0.90 0.251% * 0.0986% (0.25 0.02 19.74) = 0.000% QE LYS+ 99 - HN ASP- 105 8.07 +/- 0.69 0.054% * 0.3545% (0.90 0.02 0.02) = 0.000% QE LYS+ 102 - HN ASP- 105 8.46 +/- 0.75 0.093% * 0.1625% (0.41 0.02 0.02) = 0.000% QE LYS+ 38 - HN ASP- 105 16.18 +/- 0.77 0.001% * 0.2557% (0.65 0.02 0.02) = 0.000% HB3 PHE 60 - HN ASP- 105 12.83 +/- 0.79 0.003% * 0.0535% (0.14 0.02 0.02) = 0.000% HB3 TRP 27 - HN ASP- 105 17.48 +/- 0.48 0.000% * 0.2871% (0.73 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 641 (2.37, 7.80, 116.22 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.11, residual support = 56.8: HB3 PHE 97 - HN ASP- 105 2.87 +/- 0.55 99.923% * 98.5928% (0.90 5.11 56.83) = 100.000% kept HB2 GLU- 100 - HN ASP- 105 10.92 +/- 0.55 0.060% * 0.4300% (1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HN ASP- 105 14.36 +/- 0.18 0.010% * 0.4215% (0.98 0.02 0.02) = 0.000% HB2 PRO 58 - HN ASP- 105 17.86 +/- 0.69 0.003% * 0.1928% (0.45 0.02 0.02) = 0.000% QG GLN 32 - HN ASP- 105 18.07 +/- 0.71 0.003% * 0.1196% (0.28 0.02 0.02) = 0.000% QG GLU- 79 - HN ASP- 105 21.29 +/- 0.74 0.001% * 0.2434% (0.57 0.02 0.02) = 0.000% Distance limit 3.70 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 = 4.68, residual support = 40.8: O HB2 ASP- 105 - HN ASP- 105 3.78 +/- 0.10 99.361% * 97.4545% (0.80 4.68 40.76) = 99.998% kept HG12 ILE 119 - HN ASP- 105 9.80 +/- 0.71 0.362% * 0.3572% (0.69 0.02 0.02) = 0.001% HG2 GLU- 100 - HN ASP- 105 11.84 +/- 0.41 0.107% * 0.2531% (0.49 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ASP- 105 12.45 +/- 0.27 0.079% * 0.1029% (0.20 0.02 0.02) = 0.000% HB3 PHE 72 - HN ASP- 105 13.58 +/- 0.76 0.050% * 0.1446% (0.28 0.02 0.02) = 0.000% QG GLN 90 - HN ASP- 105 16.78 +/- 1.29 0.016% * 0.1774% (0.34 0.02 0.02) = 0.000% HG3 MET 92 - HN ASP- 105 19.47 +/- 0.37 0.005% * 0.5200% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ASP- 105 21.32 +/- 0.49 0.003% * 0.5097% (0.98 0.02 0.02) = 0.000% HB3 ASP- 76 - HN ASP- 105 21.13 +/- 0.39 0.003% * 0.2944% (0.57 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 105 17.94 +/- 1.47 0.010% * 0.0704% (0.14 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 105 21.52 +/- 1.36 0.003% * 0.1158% (0.22 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 643 (1.87, 7.80, 116.22 ppm): 13 chemical-shift based assignments, quality = 0.775, support = 4.43, residual support = 39.2: O HB3 ASP- 105 - HN ASP- 105 2.88 +/- 0.20 93.671% * 35.0501% (0.76 4.45 40.76) = 93.419% kept QB LYS+ 106 - HN ASP- 105 4.89 +/- 0.13 4.299% * 45.2904% (0.98 4.48 19.74) = 5.540% kept HB ILE 103 - HN ASP- 105 5.65 +/- 0.27 2.005% * 18.2488% (0.69 2.58 4.74) = 1.041% kept HB3 LYS+ 38 - HN ASP- 105 14.50 +/- 0.69 0.006% * 0.1496% (0.73 0.02 0.02) = 0.000% HB ILE 56 - HN ASP- 105 15.79 +/- 0.57 0.004% * 0.1787% (0.87 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 105 16.73 +/- 0.46 0.003% * 0.1787% (0.87 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 105 17.33 +/- 2.04 0.003% * 0.1333% (0.65 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 105 16.23 +/- 0.48 0.003% * 0.1084% (0.53 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 105 18.73 +/- 0.46 0.001% * 0.1902% (0.92 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 105 20.16 +/- 0.39 0.001% * 0.1989% (0.97 0.02 0.02) = 0.000% HB2 MET 92 - HN ASP- 105 17.70 +/- 0.52 0.002% * 0.0773% (0.38 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASP- 105 18.70 +/- 0.63 0.001% * 0.0459% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 105 22.76 +/- 0.75 0.000% * 0.1496% (0.73 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 644 (1.55, 7.80, 116.22 ppm): 7 chemical-shift based assignments, quality = 0.496, support = 6.07, residual support = 36.6: HG LEU 104 - HN ASP- 105 4.47 +/- 0.23 71.053% * 51.8544% (0.45 6.62 40.85) = 79.836% kept HG2 LYS+ 106 - HN ASP- 105 5.57 +/- 0.17 19.783% * 46.9660% (0.69 3.91 19.74) = 20.133% kept HB3 LYS+ 121 - HN ASP- 105 6.63 +/- 0.95 9.009% * 0.1566% (0.45 0.02 0.02) = 0.031% HB3 LYS+ 111 - HN ASP- 105 13.38 +/- 0.29 0.100% * 0.1978% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN ASP- 105 18.07 +/- 1.61 0.019% * 0.3463% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ASP- 105 16.67 +/- 0.69 0.028% * 0.2119% (0.61 0.02 0.02) = 0.000% QG LYS+ 81 - HN ASP- 105 20.36 +/- 0.41 0.008% * 0.2670% (0.76 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.05 A, kept. Peak 645 (1.00, 7.80, 116.22 ppm): 7 chemical-shift based assignments, quality = 0.256, support = 5.52, residual support = 30.7: HB2 LEU 104 - HN ASP- 105 2.68 +/- 0.15 63.366% * 57.6784% (0.22 6.52 40.85) = 72.036% kept QG2 ILE 103 - HN ASP- 105 3.01 +/- 0.35 35.276% * 40.2048% (0.34 2.96 4.74) = 27.954% kept QD2 LEU 40 - HN ASP- 105 5.16 +/- 0.40 1.282% * 0.3870% (0.49 0.02 0.02) = 0.010% QD1 LEU 67 - HN ASP- 105 10.08 +/- 1.93 0.040% * 0.3565% (0.45 0.02 0.02) = 0.000% QD1 ILE 119 - HN ASP- 105 9.76 +/- 0.79 0.034% * 0.3870% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HN ASP- 105 15.36 +/- 0.63 0.002% * 0.7881% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ASP- 105 17.33 +/- 0.60 0.001% * 0.1983% (0.25 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 646 (2.24, 8.97, 118.18 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 3.73, residual support = 19.7: HB2 ASP- 105 - HN LYS+ 106 2.54 +/- 0.17 99.846% * 97.7669% (0.98 3.73 19.74) = 100.000% kept HG12 ILE 119 - HN LYS+ 106 8.95 +/- 0.79 0.064% * 0.2201% (0.41 0.02 0.02) = 0.000% HB2 MET 96 - HN LYS+ 106 8.41 +/- 0.36 0.083% * 0.1652% (0.31 0.02 2.20) = 0.000% HG3 MET 92 - HN LYS+ 106 16.29 +/- 0.61 0.002% * 0.4801% (0.90 0.02 0.02) = 0.000% HG2 GLU- 100 - HN LYS+ 106 16.18 +/- 0.39 0.002% * 0.4092% (0.76 0.02 0.02) = 0.000% QG GLN 90 - HN LYS+ 106 15.27 +/- 1.81 0.003% * 0.0826% (0.15 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LYS+ 106 20.69 +/- 0.40 0.000% * 0.4472% (0.84 0.02 0.02) = 0.000% HB2 GLU- 29 - HN LYS+ 106 23.69 +/- 0.60 0.000% * 0.4287% (0.80 0.02 0.02) = 0.000% Distance limit 3.38 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 = 0.934, support = 5.02, residual support = 109.7: O QB LYS+ 106 - HN LYS+ 106 3.32 +/- 0.03 65.275% * 64.5742% (0.98 5.40 134.23) = 78.539% kept HB3 ASP- 105 - HN LYS+ 106 3.73 +/- 0.32 34.289% * 33.5886% (0.76 3.60 19.74) = 21.460% kept HB ILE 103 - HN LYS+ 106 7.81 +/- 0.27 0.392% * 0.1675% (0.69 0.02 0.02) = 0.001% HB ILE 56 - HN LYS+ 106 13.26 +/- 0.58 0.017% * 0.2115% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 106 16.85 +/- 0.84 0.004% * 0.2251% (0.92 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 106 14.56 +/- 0.64 0.009% * 0.0915% (0.38 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 106 19.39 +/- 0.52 0.002% * 0.2354% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 106 18.82 +/- 0.70 0.002% * 0.1771% (0.73 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 106 19.73 +/- 0.46 0.001% * 0.2115% (0.87 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 106 19.97 +/- 2.02 0.002% * 0.1578% (0.65 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 106 18.68 +/- 0.50 0.002% * 0.1283% (0.53 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 106 20.54 +/- 0.93 0.001% * 0.1771% (0.73 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 106 17.56 +/- 0.72 0.003% * 0.0543% (0.22 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 650 (0.25, 8.97, 118.18 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 2.58, residual support = 2.75: QG2 THR 118 - HN LYS+ 106 3.94 +/- 0.45 100.000% *100.0000% (0.53 2.58 2.75) = 100.000% kept Distance limit 4.47 A violated in 0 structures by 0.01 A, kept. Peak 651 (3.20, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 2.31, residual support = 45.5: HB2 PHE 95 - HN VAL 107 2.17 +/- 0.37 100.000% *100.0000% (1.00 2.31 45.53) = 100.000% kept Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 652 (2.41, 9.57, 125.50 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 3.33, residual support = 55.0: O HB VAL 107 - HN VAL 107 2.32 +/- 0.04 99.974% * 98.4306% (0.99 3.33 55.02) = 100.000% kept QE LYS+ 112 - HN VAL 107 10.45 +/- 0.71 0.014% * 0.4093% (0.69 0.02 0.02) = 0.000% HB3 PHE 45 - HN VAL 107 10.60 +/- 0.32 0.011% * 0.4093% (0.69 0.02 0.02) = 0.000% QG GLN 32 - HN VAL 107 20.28 +/- 0.87 0.000% * 0.4093% (0.69 0.02 0.02) = 0.000% QG GLU- 79 - HN VAL 107 18.50 +/- 0.65 0.000% * 0.2236% (0.38 0.02 0.02) = 0.000% HG2 GLU- 29 - HN VAL 107 23.46 +/- 0.56 0.000% * 0.1179% (0.20 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 653 (1.88, 9.57, 125.50 ppm): 13 chemical-shift based assignments, quality = 0.526, support = 4.87, residual support = 25.2: QB LYS+ 106 - HN VAL 107 3.32 +/- 0.04 95.827% * 95.0972% (0.53 4.87 25.17) = 99.990% kept HB3 ASP- 105 - HN VAL 107 5.86 +/- 0.41 3.736% * 0.1852% (0.25 0.02 0.02) = 0.008% HB ILE 56 - HN VAL 107 9.55 +/- 0.61 0.187% * 0.6856% (0.92 0.02 0.02) = 0.001% HB2 MET 92 - HN VAL 107 11.59 +/- 0.49 0.055% * 0.6661% (0.90 0.02 0.02) = 0.000% HB ILE 103 - HN VAL 107 9.89 +/- 0.27 0.140% * 0.1470% (0.20 0.02 0.02) = 0.000% HB3 PRO 58 - HN VAL 107 14.43 +/- 0.63 0.015% * 0.5393% (0.73 0.02 0.02) = 0.000% HB3 GLN 90 - HN VAL 107 14.46 +/- 0.58 0.015% * 0.3053% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HN VAL 107 16.84 +/- 0.46 0.006% * 0.7280% (0.98 0.02 0.02) = 0.000% QB LYS+ 81 - HN VAL 107 17.07 +/- 0.42 0.005% * 0.3615% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN VAL 107 19.90 +/- 0.63 0.002% * 0.7361% (0.99 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 107 16.69 +/- 0.83 0.006% * 0.1653% (0.22 0.02 0.02) = 0.000% QB LYS+ 33 - HN VAL 107 18.72 +/- 0.47 0.003% * 0.2533% (0.34 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 107 19.28 +/- 1.59 0.003% * 0.1301% (0.18 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 654 (1.12, 9.57, 125.50 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.52, residual support = 55.0: QG1 VAL 107 - HN VAL 107 3.00 +/- 0.10 99.669% * 89.8519% (0.20 3.52 55.02) = 99.992% kept HG13 ILE 119 - HN VAL 107 8.28 +/- 0.64 0.262% * 2.5541% (0.99 0.02 0.23) = 0.007% HG2 LYS+ 121 - HN VAL 107 11.01 +/- 0.32 0.042% * 0.6426% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 107 12.98 +/- 0.76 0.016% * 1.5630% (0.61 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 107 16.87 +/- 0.67 0.003% * 2.5712% (1.00 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 107 15.59 +/- 0.52 0.005% * 1.5630% (0.61 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 107 17.49 +/- 0.85 0.003% * 1.2543% (0.49 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 655 (2.05, 9.14, 128.89 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 3.76, residual support = 60.3: O HB VAL 108 - HN VAL 108 2.88 +/- 0.47 99.634% * 96.9662% (0.95 3.76 60.30) = 99.998% kept HB2 PRO 93 - HN VAL 108 9.06 +/- 0.81 0.257% * 0.5156% (0.95 0.02 0.02) = 0.001% HB ILE 119 - HN VAL 108 10.57 +/- 0.30 0.061% * 0.4165% (0.76 0.02 0.02) = 0.000% HG3 PRO 52 - HN VAL 108 12.31 +/- 0.66 0.026% * 0.0954% (0.18 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN VAL 108 16.28 +/- 0.52 0.005% * 0.5342% (0.98 0.02 0.02) = 0.000% HG2 PRO 58 - HN VAL 108 13.55 +/- 0.64 0.015% * 0.0954% (0.18 0.02 0.02) = 0.000% HB2 GLN 30 - HN VAL 108 20.74 +/- 0.53 0.001% * 0.4165% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN VAL 108 21.71 +/- 0.22 0.001% * 0.3744% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HN VAL 108 22.23 +/- 0.68 0.001% * 0.2443% (0.45 0.02 0.02) = 0.000% HB3 PRO 68 - HN VAL 108 23.44 +/- 0.55 0.000% * 0.0841% (0.15 0.02 0.02) = 0.000% HB2 GLU- 14 - HN VAL 108 28.29 +/- 1.40 0.000% * 0.1213% (0.22 0.02 0.02) = 0.000% HG2 MET 11 - HN VAL 108 35.40 +/- 2.60 0.000% * 0.1359% (0.25 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.02 A, kept. Peak 656 (1.13, 9.14, 128.89 ppm): 7 chemical-shift based assignments, quality = 0.278, support = 2.97, residual support = 9.35: QG2 VAL 107 - HN VAL 108 3.21 +/- 0.09 99.874% * 91.5325% (0.28 2.97 9.35) = 99.998% kept HG13 ILE 119 - HN VAL 108 11.20 +/- 0.53 0.060% * 2.1003% (0.95 0.02 0.02) = 0.001% HD3 LYS+ 112 - HN VAL 108 12.37 +/- 0.86 0.036% * 0.7574% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN VAL 108 13.18 +/- 0.42 0.022% * 1.0807% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 108 17.75 +/- 0.50 0.004% * 1.9259% (0.87 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 108 20.10 +/- 0.67 0.002% * 2.0496% (0.92 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 108 18.83 +/- 0.93 0.003% * 0.5536% (0.25 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 658 (1.07, 9.14, 128.89 ppm): 4 chemical-shift based assignments, quality = 0.247, support = 0.0198, residual support = 9.26: QG1 VAL 107 - HN VAL 108 4.05 +/- 0.06 99.685% * 8.8393% (0.25 0.02 9.35) = 99.064% kept HG3 LYS+ 112 - HN VAL 108 11.61 +/- 0.70 0.194% * 21.5009% (0.61 0.02 0.02) = 0.468% HG LEU 63 - HN VAL 108 12.71 +/- 0.59 0.107% * 34.2108% (0.97 0.02 0.02) = 0.412% QG2 VAL 24 - HN VAL 108 17.80 +/- 0.47 0.014% * 35.4490% (1.00 0.02 0.02) = 0.056% Distance limit 3.35 A violated in 19 structures by 0.70 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 = 26.8: O HA VAL 75 - HN ASP- 76 2.26 +/- 0.04 99.997% * 98.7018% (0.69 4.64 26.77) = 100.000% kept HA ALA 61 - HN ASP- 76 14.30 +/- 0.64 0.002% * 0.4253% (0.69 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASP- 76 15.95 +/- 0.64 0.001% * 0.5715% (0.92 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASP- 76 22.56 +/- 0.71 0.000% * 0.3014% (0.49 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 660 (2.90, 9.10, 128.88 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.71, residual support = 36.2: O HB2 ASP- 76 - HN ASP- 76 2.56 +/- 0.47 99.118% * 98.7714% (1.00 3.71 36.19) = 99.997% kept HB2 ASP- 78 - HN ASP- 76 6.13 +/- 0.40 0.868% * 0.3869% (0.73 0.02 5.11) = 0.003% HB2 ASN 28 - HN ASP- 76 13.13 +/- 0.39 0.010% * 0.0822% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 76 15.96 +/- 1.18 0.003% * 0.1186% (0.22 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 76 23.48 +/- 0.45 0.000% * 0.5222% (0.98 0.02 0.02) = 0.000% QE LYS+ 66 - HN ASP- 76 21.67 +/- 0.63 0.000% * 0.1186% (0.22 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.02 A, kept. Peak 661 (2.25, 9.10, 128.88 ppm): 11 chemical-shift based assignments, quality = 0.278, support = 3.72, residual support = 36.2: O HB3 ASP- 76 - HN ASP- 76 3.00 +/- 0.42 99.371% * 89.6815% (0.28 3.72 36.19) = 99.993% kept QG GLN 90 - HN ASP- 76 9.04 +/- 2.28 0.355% * 1.1204% (0.65 0.02 0.02) = 0.004% HB2 ASP- 44 - HN ASP- 76 8.86 +/- 0.33 0.202% * 0.7765% (0.45 0.02 0.02) = 0.002% HB2 GLU- 29 - HN ASP- 76 12.67 +/- 0.95 0.022% * 1.6383% (0.95 0.02 0.02) = 0.000% HB3 PHE 72 - HN ASP- 76 12.72 +/- 0.67 0.024% * 0.9805% (0.57 0.02 0.02) = 0.000% HG3 MET 92 - HN ASP- 76 14.66 +/- 1.54 0.010% * 1.5023% (0.87 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 76 16.01 +/- 1.59 0.007% * 0.8430% (0.49 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 76 18.39 +/- 0.38 0.002% * 1.6383% (0.95 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 76 17.14 +/- 1.06 0.004% * 0.5908% (0.34 0.02 0.02) = 0.000% HB2 ASP- 105 - HN ASP- 76 19.92 +/- 0.32 0.002% * 0.8430% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HN ASP- 76 23.85 +/- 0.71 0.000% * 0.3856% (0.22 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.01 A, kept. Peak 662 (0.45, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 4.97, residual support = 26.8: QG1 VAL 75 - HN ASP- 76 2.97 +/- 0.80 99.988% * 99.7156% (0.69 4.97 26.77) = 100.000% kept QD1 LEU 115 - HN ASP- 76 15.72 +/- 1.10 0.012% * 0.2844% (0.49 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.12 A, kept. Peak 663 (0.13, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.64, residual support = 26.8: QG2 VAL 75 - HN ASP- 76 3.60 +/- 0.22 99.941% * 99.6073% (0.98 4.64 26.77) = 100.000% kept QG2 VAL 42 - HN ASP- 76 12.84 +/- 0.87 0.059% * 0.3927% (0.90 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 664 (3.69, 8.60, 114.88 ppm): 6 chemical-shift based assignments, quality = 0.427, support = 2.2, residual support = 9.38: O HA2 GLY 109 - HN GLY 109 2.92 +/- 0.12 99.934% * 94.2642% (0.43 2.20 9.38) = 99.999% kept HA ALA 84 - HN GLY 109 11.67 +/- 0.51 0.026% * 1.1542% (0.58 0.02 0.02) = 0.000% HA THR 118 - HN GLY 109 12.62 +/- 0.16 0.016% * 1.3100% (0.65 0.02 0.02) = 0.000% HA ILE 119 - HN GLY 109 13.30 +/- 0.27 0.011% * 1.4575% (0.73 0.02 0.02) = 0.000% HB2 TRP 49 - HN GLY 109 14.40 +/- 0.69 0.007% * 1.3942% (0.70 0.02 0.02) = 0.000% HA VAL 75 - HN GLY 109 15.02 +/- 0.39 0.006% * 0.4199% (0.21 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 666 (1.22, 8.60, 114.88 ppm): 8 chemical-shift based assignments, quality = 0.692, support = 0.0198, residual support = 0.0198: HG3 LYS+ 111 - HN GLY 109 6.03 +/- 0.74 88.914% * 20.3763% (0.70 0.02 0.02) = 90.253% kept HG12 ILE 89 - HN GLY 109 9.38 +/- 0.57 8.165% * 21.3024% (0.73 0.02 0.02) = 8.665% kept HG2 LYS+ 74 - HN GLY 109 13.33 +/- 0.47 0.874% * 13.3882% (0.46 0.02 0.02) = 0.583% HD2 LYS+ 112 - HN GLY 109 12.06 +/- 1.33 1.856% * 4.3683% (0.15 0.02 0.02) = 0.404% HG LEU 71 - HN GLY 109 22.21 +/- 0.83 0.044% * 14.2794% (0.49 0.02 0.02) = 0.031% HG3 LYS+ 99 - HN GLY 109 21.48 +/- 0.42 0.050% * 12.4970% (0.43 0.02 0.02) = 0.031% HG13 ILE 19 - HN GLY 109 21.82 +/- 0.35 0.047% * 8.2844% (0.28 0.02 0.02) = 0.019% HB3 LEU 71 - HN GLY 109 21.59 +/- 0.73 0.050% * 5.5041% (0.19 0.02 0.02) = 0.014% Distance limit 4.41 A violated in 20 structures by 1.51 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 = 7.68: QG1 VAL 108 - HN GLY 109 2.41 +/- 0.20 99.995% * 98.9381% (0.65 3.09 7.68) = 100.000% kept QD1 LEU 40 - HN GLY 109 15.24 +/- 0.40 0.002% * 0.5069% (0.52 0.02 0.02) = 0.000% HB3 LEU 63 - HN GLY 109 14.91 +/- 0.40 0.002% * 0.2517% (0.26 0.02 0.02) = 0.000% QD2 LEU 67 - HN GLY 109 17.47 +/- 0.83 0.001% * 0.3034% (0.31 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 668 (3.69, 8.75, 122.21 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 2.36, residual support = 6.23: O HA2 GLY 109 - HN ALA 110 3.51 +/- 0.10 99.813% * 94.6304% (0.57 2.36 6.23) = 99.998% kept HA THR 118 - HN ALA 110 12.34 +/- 0.25 0.054% * 1.2264% (0.87 0.02 0.02) = 0.001% HA ILE 119 - HN ALA 110 12.58 +/- 0.35 0.048% * 1.3644% (0.97 0.02 0.02) = 0.001% HA ALA 84 - HN ALA 110 12.97 +/- 0.44 0.041% * 1.0805% (0.76 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 110 13.74 +/- 0.65 0.029% * 1.3051% (0.92 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 110 15.25 +/- 0.38 0.015% * 0.3931% (0.28 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.31 A, kept. Peak 669 (1.84, 8.75, 122.21 ppm): 14 chemical-shift based assignments, quality = 0.222, support = 0.749, residual support = 6.7: HG2 PRO 93 - HN ALA 110 2.70 +/- 0.53 99.146% * 54.6666% (0.22 0.75 6.70) = 99.922% kept HB3 PRO 52 - HN ALA 110 6.74 +/- 0.62 0.577% * 6.4182% (0.98 0.02 0.02) = 0.068% QB LYS+ 106 - HN ALA 110 8.48 +/- 0.10 0.184% * 1.2958% (0.20 0.02 0.02) = 0.004% HG2 ARG+ 54 - HN ALA 110 11.39 +/- 1.14 0.037% * 3.1872% (0.49 0.02 0.02) = 0.002% HB3 ASP- 105 - HN ALA 110 12.88 +/- 0.51 0.016% * 2.9356% (0.45 0.02 0.02) = 0.001% HB3 GLN 90 - HN ALA 110 12.45 +/- 1.12 0.019% * 1.8205% (0.28 0.02 0.02) = 0.001% HG12 ILE 103 - HN ALA 110 15.49 +/- 0.29 0.005% * 5.2431% (0.80 0.02 0.02) = 0.001% HG LEU 123 - HN ALA 110 17.28 +/- 0.49 0.002% * 6.4182% (0.98 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 110 16.50 +/- 0.27 0.003% * 3.4450% (0.53 0.02 0.02) = 0.000% QB LYS+ 66 - HN ALA 110 16.35 +/- 0.50 0.004% * 2.9356% (0.45 0.02 0.02) = 0.000% HB VAL 41 - HN ALA 110 19.15 +/- 0.58 0.001% * 4.2358% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 110 15.89 +/- 0.66 0.004% * 1.4578% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 110 24.14 +/- 1.15 0.000% * 3.7071% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 110 23.20 +/- 0.46 0.000% * 2.2335% (0.34 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 670 (1.44, 8.75, 122.21 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 2.12, residual support = 9.58: O QB ALA 110 - HN ALA 110 2.64 +/- 0.04 99.493% * 90.9430% (0.69 2.12 9.58) = 99.997% kept HB3 LEU 115 - HN ALA 110 6.58 +/- 0.49 0.487% * 0.5134% (0.41 0.02 0.02) = 0.003% QB ALA 61 - HN ALA 110 12.00 +/- 0.46 0.012% * 1.1201% (0.90 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 110 16.40 +/- 0.63 0.002% * 1.2379% (0.99 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 110 17.67 +/- 0.51 0.001% * 1.1201% (0.90 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 110 17.91 +/- 1.18 0.001% * 0.9069% (0.73 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 110 19.49 +/- 0.54 0.001% * 1.2242% (0.98 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 110 18.32 +/- 0.63 0.001% * 0.5134% (0.41 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 110 17.41 +/- 0.92 0.001% * 0.2781% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 110 22.56 +/- 1.07 0.000% * 1.0000% (0.80 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 110 21.50 +/- 0.53 0.000% * 0.7575% (0.61 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 110 19.62 +/- 1.16 0.001% * 0.3855% (0.31 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 671 (2.02, 7.58, 125.75 ppm): 12 chemical-shift based assignments, quality = 0.997, support = 7.05, residual support = 314.7: O HB2 LYS+ 111 - HN LYS+ 111 3.49 +/- 0.21 71.812% * 98.2129% (1.00 7.06 314.89) = 99.942% kept QB GLU- 114 - HN LYS+ 111 4.24 +/- 0.58 27.980% * 0.1467% (0.53 0.02 4.94) = 0.058% HB ILE 119 - HN LYS+ 111 9.53 +/- 0.51 0.199% * 0.0695% (0.25 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 111 21.35 +/- 0.93 0.002% * 0.2734% (0.98 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 111 23.31 +/- 0.67 0.001% * 0.2734% (0.98 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 111 20.56 +/- 0.40 0.002% * 0.1250% (0.45 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 111 23.34 +/- 0.60 0.001% * 0.2501% (0.90 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 111 22.83 +/- 1.10 0.001% * 0.1047% (0.38 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 111 24.03 +/- 0.75 0.001% * 0.1467% (0.53 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 111 22.80 +/- 0.50 0.001% * 0.0695% (0.25 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 111 28.65 +/- 0.46 0.000% * 0.2419% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 111 25.41 +/- 0.16 0.001% * 0.0861% (0.31 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.09 A, kept. Peak 672 (1.52, 7.58, 125.75 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 5.4, residual support = 314.9: O HB3 LYS+ 111 - HN LYS+ 111 2.34 +/- 0.14 99.988% * 98.0477% (0.92 5.40 314.89) = 100.000% kept HB3 LYS+ 121 - HN LYS+ 111 13.75 +/- 0.31 0.003% * 0.3853% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LYS+ 111 14.12 +/- 0.94 0.002% * 0.3526% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 111 12.47 +/- 0.78 0.005% * 0.1616% (0.41 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 111 16.94 +/- 0.79 0.001% * 0.3148% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 111 17.74 +/- 0.33 0.001% * 0.3853% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 111 18.17 +/- 0.62 0.001% * 0.1341% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 111 20.03 +/- 0.33 0.000% * 0.1093% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 111 26.20 +/- 1.27 0.000% * 0.1093% (0.28 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 673 (1.22, 7.58, 125.75 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 6.55, residual support = 314.9: HG3 LYS+ 111 - HN LYS+ 111 3.41 +/- 0.31 99.105% * 98.8217% (0.92 6.55 314.89) = 99.999% kept HD2 LYS+ 112 - HN LYS+ 111 8.03 +/- 1.04 0.835% * 0.0646% (0.20 0.02 26.94) = 0.001% HG12 ILE 89 - HN LYS+ 111 13.33 +/- 0.68 0.036% * 0.3152% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN LYS+ 111 14.83 +/- 0.62 0.017% * 0.1981% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN LYS+ 111 21.46 +/- 0.40 0.002% * 0.1849% (0.57 0.02 0.02) = 0.000% HG LEU 71 - HN LYS+ 111 22.82 +/- 0.82 0.001% * 0.2113% (0.65 0.02 0.02) = 0.000% HG13 ILE 19 - HN LYS+ 111 22.73 +/- 0.40 0.001% * 0.1226% (0.38 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 111 22.09 +/- 0.64 0.002% * 0.0815% (0.25 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 2 structures by 0.19 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 3.56 +/- 0.30 99.925% * 97.6006% (0.76 2.27 2.27) = 99.999% kept HG3 LYS+ 121 - HN LYS+ 111 14.39 +/- 0.48 0.025% * 1.0851% (0.97 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 111 14.09 +/- 0.44 0.029% * 0.3835% (0.34 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 111 15.48 +/- 1.28 0.018% * 0.5473% (0.49 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 111 22.29 +/- 0.67 0.002% * 0.3835% (0.34 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.07 A, kept. Peak 675 (3.46, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.76, residual support = 238.4: O HA LYS+ 112 - HN LYS+ 112 2.77 +/- 0.03 99.993% * 99.5228% (0.87 5.76 238.41) = 100.000% kept HB THR 46 - HN LYS+ 112 14.60 +/- 0.45 0.005% * 0.1360% (0.34 0.02 0.02) = 0.000% HB2 HIS 122 - HN LYS+ 112 17.14 +/- 0.56 0.002% * 0.2418% (0.61 0.02 0.02) = 0.000% HB2 HIS 22 - HN LYS+ 112 27.81 +/- 1.06 0.000% * 0.0994% (0.25 0.02 0.02) = 0.000% Distance limit 3.46 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 = 26.9: HB2 LYS+ 111 - HN LYS+ 112 3.94 +/- 0.16 88.680% * 97.8859% (0.87 7.18 26.94) = 99.988% kept QB GLU- 114 - HN LYS+ 112 5.74 +/- 0.54 10.517% * 0.0874% (0.28 0.02 0.41) = 0.011% HB ILE 119 - HN LYS+ 112 9.68 +/- 0.29 0.420% * 0.1530% (0.49 0.02 0.02) = 0.001% HB VAL 108 - HN LYS+ 112 11.17 +/- 0.29 0.178% * 0.0874% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LYS+ 112 11.11 +/- 0.46 0.192% * 0.0700% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 112 22.44 +/- 1.01 0.003% * 0.2517% (0.80 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 112 23.91 +/- 0.60 0.002% * 0.3144% (1.00 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 112 24.61 +/- 0.68 0.002% * 0.2517% (0.80 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 112 26.89 +/- 0.82 0.001% * 0.2517% (0.80 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 112 25.71 +/- 0.51 0.001% * 0.1530% (0.49 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 112 22.89 +/- 0.47 0.002% * 0.0700% (0.22 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 112 23.34 +/- 0.98 0.002% * 0.0551% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 112 28.28 +/- 0.29 0.001% * 0.1780% (0.57 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 112 32.01 +/- 0.49 0.000% * 0.1907% (0.61 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.03 A, kept. Peak 677 (1.39, 8.49, 124.18 ppm): 13 chemical-shift based assignments, quality = 0.764, support = 5.74, residual support = 238.4: O HB2 LYS+ 112 - HN LYS+ 112 2.27 +/- 0.42 99.940% * 96.4946% (0.76 5.74 238.41) = 100.000% kept HB3 PRO 93 - HN LYS+ 112 8.86 +/- 0.30 0.052% * 0.0679% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 112 15.23 +/- 0.27 0.002% * 0.2848% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 112 14.55 +/- 0.88 0.003% * 0.1653% (0.38 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 112 17.14 +/- 0.43 0.001% * 0.4065% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 112 18.95 +/- 1.23 0.001% * 0.4065% (0.92 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 112 19.35 +/- 0.23 0.000% * 0.3025% (0.69 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 112 21.38 +/- 0.94 0.000% * 0.3819% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 112 19.45 +/- 0.58 0.000% * 0.1810% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 112 25.96 +/- 1.09 0.000% * 0.3678% (0.84 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 112 23.69 +/- 0.93 0.000% * 0.1098% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 112 29.60 +/- 0.73 0.000% * 0.4249% (0.97 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 112 29.30 +/- 1.58 0.000% * 0.4065% (0.92 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.02 A, kept. Peak 678 (1.18, 8.49, 124.18 ppm): 6 chemical-shift based assignments, quality = 0.849, support = 6.01, residual support = 238.4: O HB3 LYS+ 112 - HN LYS+ 112 3.24 +/- 0.39 79.638% * 61.2800% (0.90 5.91 238.41) = 88.287% kept HD2 LYS+ 112 - HN LYS+ 112 4.73 +/- 1.11 16.928% * 38.2380% (0.49 6.79 238.41) = 11.710% kept QG2 VAL 107 - HN LYS+ 112 5.57 +/- 0.14 3.377% * 0.0458% (0.20 0.02 0.02) = 0.003% QG2 THR 94 - HN LYS+ 112 11.10 +/- 0.29 0.054% * 0.2007% (0.87 0.02 0.02) = 0.000% HG13 ILE 103 - HN LYS+ 112 18.27 +/- 0.23 0.003% * 0.1403% (0.61 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 112 24.45 +/- 0.60 0.000% * 0.0951% (0.41 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 680 (0.38, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 6.27, residual support = 238.4: HG2 LYS+ 112 - HN LYS+ 112 3.53 +/- 0.34 99.873% * 98.1866% (0.34 6.27 238.41) = 99.999% kept QB ALA 47 - HN LYS+ 112 12.88 +/- 0.32 0.050% * 0.7354% (0.80 0.02 0.02) = 0.000% QG1 VAL 42 - HN LYS+ 112 12.57 +/- 0.31 0.056% * 0.6309% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN LYS+ 112 14.94 +/- 0.59 0.021% * 0.4471% (0.49 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.01 A, kept. Peak 681 (0.80, 8.49, 124.18 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 1.74, residual support = 8.57: QD1 ILE 56 - HN LYS+ 112 4.07 +/- 0.23 99.876% * 96.8851% (0.76 1.74 8.57) = 99.999% kept HG3 LYS+ 121 - HN LYS+ 112 15.94 +/- 0.58 0.030% * 1.4086% (0.97 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 112 13.62 +/- 0.37 0.078% * 0.4979% (0.34 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 112 17.79 +/- 1.20 0.015% * 0.7105% (0.49 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 112 25.79 +/- 0.74 0.002% * 0.4979% (0.34 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 1 structures by 0.27 A, kept. Peak 682 (1.06, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.99, residual support = 238.4: HG3 LYS+ 112 - HN LYS+ 112 3.41 +/- 0.46 99.733% * 99.2247% (0.87 5.99 238.41) = 100.000% kept HG LEU 63 - HN LYS+ 112 13.09 +/- 1.08 0.040% * 0.3741% (0.98 0.02 0.02) = 0.000% QG2 VAL 108 - HN LYS+ 112 9.72 +/- 0.31 0.226% * 0.0589% (0.15 0.02 0.02) = 0.000% QG2 VAL 24 - HN LYS+ 112 23.31 +/- 0.48 0.001% * 0.3423% (0.90 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.26 A, kept. Peak 683 (3.46, 8.43, 117.70 ppm): 4 chemical-shift based assignments, quality = 0.739, support = 5.11, residual support = 15.1: O HA LYS+ 112 - HN ASP- 113 3.53 +/- 0.04 99.980% * 99.4626% (0.74 5.11 15.12) = 100.000% kept HB2 HIS 122 - HN ASP- 113 16.39 +/- 0.53 0.010% * 0.2723% (0.52 0.02 0.02) = 0.000% HB THR 46 - HN ASP- 113 16.62 +/- 0.44 0.009% * 0.1531% (0.29 0.02 0.02) = 0.000% HB2 HIS 22 - HN ASP- 113 29.62 +/- 1.04 0.000% * 0.1119% (0.21 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 684 (2.69, 8.43, 117.70 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 3.28, residual support = 13.9: O QB ASP- 113 - HN ASP- 113 2.16 +/- 0.13 100.000% *100.0000% (0.82 3.28 13.85) = 100.000% kept Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 685 (2.33, 8.43, 117.70 ppm): 7 chemical-shift based assignments, quality = 0.263, support = 2.55, residual support = 20.4: QG GLU- 114 - HN ASP- 113 4.29 +/- 0.42 99.372% * 92.8220% (0.26 2.55 20.40) = 99.992% kept HB2 PRO 58 - HN ASP- 113 11.78 +/- 0.90 0.297% * 1.1463% (0.41 0.02 0.02) = 0.004% HG2 PRO 52 - HN ASP- 113 13.15 +/- 0.69 0.142% * 1.7997% (0.65 0.02 0.02) = 0.003% HG2 MET 92 - HN ASP- 113 12.65 +/- 1.49 0.187% * 0.5872% (0.21 0.02 0.02) = 0.001% HB2 GLU- 79 - HN ASP- 113 25.74 +/- 0.65 0.002% * 0.8838% (0.32 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ASP- 113 35.04 +/- 0.51 0.000% * 2.1738% (0.79 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 113 34.33 +/- 0.71 0.000% * 0.5872% (0.21 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.07 A, kept. Peak 686 (2.02, 8.43, 117.70 ppm): 12 chemical-shift based assignments, quality = 0.824, support = 3.33, residual support = 6.31: HB2 LYS+ 111 - HN ASP- 113 3.14 +/- 0.59 87.341% * 64.8553% (0.85 3.34 5.30) = 93.287% kept QB GLU- 114 - HN ASP- 113 4.54 +/- 0.35 12.407% * 32.8524% (0.45 3.20 20.40) = 6.713% kept HB ILE 119 - HN ASP- 113 8.92 +/- 0.22 0.247% * 0.0972% (0.21 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 113 23.62 +/- 0.91 0.001% * 0.3820% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 113 23.95 +/- 0.79 0.001% * 0.3495% (0.76 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 113 25.13 +/- 0.70 0.000% * 0.3820% (0.84 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 113 23.21 +/- 1.20 0.001% * 0.1463% (0.32 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 113 23.93 +/- 0.43 0.001% * 0.1747% (0.38 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 113 27.89 +/- 0.79 0.000% * 0.2050% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 113 26.52 +/- 0.50 0.000% * 0.0972% (0.21 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 113 27.65 +/- 0.29 0.000% * 0.1203% (0.26 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 113 33.32 +/- 0.44 0.000% * 0.3381% (0.74 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.01 A, kept. Peak 687 (1.39, 8.43, 117.70 ppm): 13 chemical-shift based assignments, quality = 0.651, support = 5.06, residual support = 15.1: HB2 LYS+ 112 - HN ASP- 113 3.35 +/- 0.20 99.833% * 96.0428% (0.65 5.06 15.12) = 100.000% kept HB3 PRO 93 - HN ASP- 113 10.74 +/- 0.33 0.100% * 0.0767% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 113 12.85 +/- 1.13 0.036% * 0.1866% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ASP- 113 14.56 +/- 0.20 0.016% * 0.3216% (0.55 0.02 0.02) = 0.000% HB VAL 42 - HN ASP- 113 17.43 +/- 0.40 0.005% * 0.4589% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ASP- 113 19.82 +/- 1.18 0.003% * 0.4589% (0.79 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 113 19.19 +/- 0.21 0.003% * 0.3414% (0.59 0.02 0.02) = 0.000% HB3 LEU 73 - HN ASP- 113 22.34 +/- 0.98 0.001% * 0.4312% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 113 21.00 +/- 0.56 0.002% * 0.2044% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 113 25.12 +/- 1.13 0.001% * 0.4152% (0.71 0.02 0.02) = 0.000% QB ALA 12 - HN ASP- 113 29.97 +/- 1.42 0.000% * 0.4589% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ASP- 113 30.07 +/- 0.75 0.000% * 0.4797% (0.82 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 113 25.11 +/- 0.88 0.001% * 0.1239% (0.21 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.08 A, kept. Peak 688 (1.18, 8.43, 117.70 ppm): 6 chemical-shift based assignments, quality = 0.723, support = 4.96, residual support = 15.1: HB3 LYS+ 112 - HN ASP- 113 3.72 +/- 0.31 77.987% * 59.9101% (0.76 4.84 15.12) = 88.256% kept HD2 LYS+ 112 - HN ASP- 113 5.71 +/- 1.10 15.725% * 39.5144% (0.41 5.88 15.12) = 11.737% kept QG2 VAL 107 - HN ASP- 113 5.67 +/- 0.17 6.202% * 0.0547% (0.17 0.02 0.02) = 0.006% QG2 THR 94 - HN ASP- 113 11.69 +/- 0.35 0.080% * 0.2396% (0.74 0.02 0.02) = 0.000% HG13 ILE 103 - HN ASP- 113 17.94 +/- 0.21 0.006% * 0.1676% (0.52 0.02 0.02) = 0.000% HB3 LEU 71 - HN ASP- 113 24.81 +/- 0.56 0.001% * 0.1136% (0.35 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.03 A, kept. Peak 689 (4.37, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 3.29, residual support = 20.4: O HA ASP- 113 - HN GLU- 114 3.62 +/- 0.03 99.326% * 98.0303% (1.00 3.29 20.40) = 99.998% kept HA ILE 56 - HN GLU- 114 9.00 +/- 0.42 0.441% * 0.3618% (0.61 0.02 0.02) = 0.002% HA PHE 59 - HN GLU- 114 10.25 +/- 0.59 0.208% * 0.3618% (0.61 0.02 0.02) = 0.001% HA LEU 123 - HN GLU- 114 15.71 +/- 0.45 0.015% * 0.2904% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 114 20.49 +/- 0.38 0.003% * 0.4777% (0.80 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 114 18.25 +/- 0.51 0.006% * 0.0920% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN GLU- 114 27.17 +/- 0.48 0.001% * 0.3859% (0.65 0.02 0.02) = 0.000% Distance limit 4.32 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 = 3.29, residual support = 20.4: QB ASP- 113 - HN GLU- 114 2.51 +/- 0.29 99.994% * 99.8601% (0.97 3.29 20.40) = 100.000% kept HB2 ASP- 62 - HN GLU- 114 13.17 +/- 0.58 0.006% * 0.1399% (0.22 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.01 A, kept. Peak 691 (2.32, 8.16, 121.97 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.51, residual support = 37.9: QG GLU- 114 - HN GLU- 114 2.47 +/- 0.42 99.985% * 97.7809% (0.84 4.51 37.89) = 100.000% kept HG2 MET 92 - HN GLU- 114 12.56 +/- 1.39 0.009% * 0.3969% (0.76 0.02 0.02) = 0.000% HG2 PRO 52 - HN GLU- 114 13.44 +/- 0.77 0.006% * 0.5091% (0.98 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 114 25.01 +/- 0.64 0.000% * 0.4658% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 114 32.62 +/- 0.75 0.000% * 0.3969% (0.76 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 114 33.70 +/- 0.47 0.000% * 0.4505% (0.87 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 692 (2.01, 8.16, 121.97 ppm): 9 chemical-shift based assignments, quality = 0.871, support = 3.31, residual support = 19.0: HB2 LYS+ 111 - HN GLU- 114 2.28 +/- 0.68 59.934% * 46.6013% (0.90 3.07 4.94) = 57.447% kept O QB GLU- 114 - HN GLU- 114 2.34 +/- 0.26 40.065% * 51.6366% (0.84 3.65 37.89) = 42.553% kept HB2 GLN 17 - HN GLU- 114 23.30 +/- 0.82 0.000% * 0.3206% (0.95 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLU- 114 22.52 +/- 1.34 0.000% * 0.2328% (0.69 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 114 22.97 +/- 0.40 0.000% * 0.2590% (0.76 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 114 24.41 +/- 0.72 0.000% * 0.3206% (0.95 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 114 23.32 +/- 0.84 0.000% * 0.2056% (0.61 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 114 32.05 +/- 0.41 0.000% * 0.3389% (1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HN GLU- 114 26.66 +/- 0.82 0.000% * 0.0845% (0.25 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 693 (1.52, 8.16, 121.97 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 1.41, residual support = 4.94: HB3 LYS+ 111 - HN GLU- 114 3.05 +/- 0.18 99.846% * 92.8921% (0.92 1.41 4.94) = 99.999% kept HD2 LYS+ 121 - HN GLU- 114 10.25 +/- 1.32 0.106% * 0.5884% (0.41 0.02 0.02) = 0.001% HB3 LYS+ 121 - HN GLU- 114 11.76 +/- 0.46 0.034% * 1.4029% (0.98 0.02 0.02) = 0.001% QD LYS+ 66 - HN GLU- 114 16.29 +/- 0.90 0.005% * 1.1460% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HN GLU- 114 17.43 +/- 0.36 0.003% * 1.4029% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN GLU- 114 17.46 +/- 0.89 0.003% * 1.2836% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLU- 114 19.20 +/- 0.71 0.002% * 0.4882% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN GLU- 114 22.74 +/- 0.28 0.001% * 0.3979% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN GLU- 114 28.07 +/- 1.35 0.000% * 0.3979% (0.28 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 694 (1.10, 8.16, 121.97 ppm): 5 chemical-shift based assignments, quality = 0.855, support = 1.15, residual support = 3.83: QG1 VAL 107 - HN GLU- 114 4.63 +/- 0.33 90.574% * 36.6807% (0.84 1.09 4.38) = 86.139% kept HD3 LYS+ 112 - HN GLU- 114 7.04 +/- 0.48 8.644% * 61.8172% (0.98 1.56 0.41) = 13.854% kept HG13 ILE 119 - HN GLU- 114 10.31 +/- 0.48 0.773% * 0.3321% (0.41 0.02 0.02) = 0.007% QG1 VAL 24 - HN GLU- 114 23.89 +/- 0.92 0.005% * 0.8079% (1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HN GLU- 114 25.61 +/- 0.74 0.003% * 0.3622% (0.45 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.11 A, kept. Peak 695 (3.82, 8.85, 104.25 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 3.86, residual support = 14.9: O HA GLU- 100 - HN GLY 101 3.18 +/- 0.23 99.969% * 96.9913% (0.57 3.86 14.95) = 100.000% kept HA GLN 30 - HN GLY 101 13.09 +/- 0.74 0.024% * 0.5381% (0.61 0.02 0.02) = 0.000% HA VAL 83 - HN GLY 101 16.35 +/- 0.47 0.006% * 0.5381% (0.61 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLY 101 24.39 +/- 0.63 0.001% * 0.8562% (0.97 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLY 101 24.20 +/- 0.80 0.001% * 0.6094% (0.69 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 101 28.26 +/- 0.44 0.000% * 0.4668% (0.53 0.02 0.02) = 0.000% Distance limit 3.74 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 2.94 +/- 0.02 99.996% * 99.4114% (0.53 2.86 15.44) = 100.000% kept HB2 TRP 27 - HN GLY 101 15.95 +/- 0.48 0.004% * 0.2943% (0.22 0.02 0.02) = 0.000% HD2 PRO 93 - HN GLY 101 23.10 +/- 0.33 0.000% * 0.2943% (0.22 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 697 (3.82, 10.11, 128.03 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 6.39, residual support = 75.9: O HA GLU- 100 - HN GLU- 100 2.19 +/- 0.06 99.997% * 98.1592% (0.57 6.39 75.94) = 100.000% kept HA GLN 30 - HN GLU- 100 12.76 +/- 0.55 0.003% * 0.3292% (0.61 0.02 0.02) = 0.000% HA VAL 83 - HN GLU- 100 18.16 +/- 0.50 0.000% * 0.3292% (0.61 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLU- 100 24.59 +/- 0.44 0.000% * 0.5239% (0.97 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLU- 100 23.78 +/- 0.60 0.000% * 0.3729% (0.69 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 100 28.85 +/- 0.32 0.000% * 0.2856% (0.53 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 698 (2.10, 10.11, 128.03 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 4.33, residual support = 75.9: HG3 GLU- 100 - HN GLU- 100 2.68 +/- 0.19 99.980% * 97.4573% (0.69 4.33 75.94) = 100.000% kept QB GLN 32 - HN GLU- 100 11.87 +/- 0.56 0.014% * 0.6419% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLU- 100 15.04 +/- 1.12 0.004% * 0.6419% (0.98 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 100 20.45 +/- 0.75 0.001% * 0.6194% (0.95 0.02 0.02) = 0.000% HB2 GLU- 14 - HN GLU- 100 19.53 +/- 1.32 0.001% * 0.1458% (0.22 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 100 23.31 +/- 0.59 0.000% * 0.1821% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - HN GLU- 100 23.61 +/- 3.25 0.000% * 0.1296% (0.20 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 100 27.56 +/- 0.69 0.000% * 0.1821% (0.28 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 699 (1.76, 10.11, 128.03 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 5.61, residual support = 40.4: HB2 LYS+ 99 - HN GLU- 100 4.42 +/- 0.05 99.683% * 99.1246% (0.73 5.61 40.37) = 99.999% kept HB VAL 43 - HN GLU- 100 11.69 +/- 0.44 0.300% * 0.4068% (0.84 0.02 0.02) = 0.001% QD LYS+ 81 - HN GLU- 100 24.42 +/- 0.32 0.004% * 0.3722% (0.76 0.02 0.02) = 0.000% HB ILE 89 - HN GLU- 100 19.53 +/- 0.23 0.013% * 0.0964% (0.20 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.14 A, kept. Peak 700 (1.32, 10.11, 128.03 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 6.39, residual support = 40.4: HG2 LYS+ 99 - HN GLU- 100 3.33 +/- 0.27 97.569% * 98.3955% (0.90 6.39 40.37) = 99.992% kept HG2 LYS+ 38 - HN GLU- 100 6.71 +/- 0.76 2.314% * 0.3314% (0.97 0.02 0.02) = 0.008% HB2 LEU 31 - HN GLU- 100 11.22 +/- 0.84 0.081% * 0.1944% (0.57 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 100 17.05 +/- 0.45 0.006% * 0.3248% (0.95 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLU- 100 14.86 +/- 0.74 0.015% * 0.1060% (0.31 0.02 0.02) = 0.000% QG2 THR 77 - HN GLU- 100 18.29 +/- 0.35 0.004% * 0.2083% (0.61 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLU- 100 16.33 +/- 0.47 0.008% * 0.0764% (0.22 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLU- 100 19.80 +/- 0.59 0.002% * 0.1412% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLU- 100 24.07 +/- 0.51 0.001% * 0.2221% (0.65 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 702 (1.77, 8.33, 118.17 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.74, residual support = 175.4: O HB2 LYS+ 99 - HN LYS+ 99 2.81 +/- 0.15 99.906% * 98.8560% (0.99 4.74 175.37) = 100.000% kept HB VAL 43 - HN LYS+ 99 10.01 +/- 0.51 0.051% * 0.3977% (0.95 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 30 10.84 +/- 0.42 0.032% * 0.0261% (0.06 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 99 19.87 +/- 0.81 0.001% * 0.2380% (0.57 0.02 0.02) = 0.000% QD LYS+ 81 - HN LYS+ 99 23.02 +/- 0.34 0.000% * 0.4121% (0.98 0.02 0.02) = 0.000% HB3 GLN 17 - HN GLN 30 14.97 +/- 1.13 0.005% * 0.0156% (0.04 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 30 16.71 +/- 0.50 0.002% * 0.0271% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 30 17.03 +/- 0.64 0.002% * 0.0274% (0.07 0.02 0.02) = 0.000% Distance limit 3.31 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 = 3.61, residual support = 15.8: QB LEU 98 - HN LYS+ 99 3.04 +/- 0.10 98.263% * 93.1675% (0.57 3.61 15.77) = 99.999% kept HD3 LYS+ 121 - HN LYS+ 99 11.74 +/- 2.09 0.064% * 0.7909% (0.87 0.02 0.02) = 0.001% HG12 ILE 19 - HN GLN 30 8.02 +/- 0.95 0.381% * 0.0537% (0.06 0.02 13.85) = 0.000% HB3 LEU 67 - HN LYS+ 99 12.38 +/- 0.57 0.023% * 0.4088% (0.45 0.02 0.02) = 0.000% HG LEU 73 - HN GLN 30 6.97 +/- 0.42 0.771% * 0.0092% (0.01 0.02 4.75) = 0.000% HG LEU 73 - HN LYS+ 99 11.12 +/- 0.67 0.044% * 0.1407% (0.15 0.02 0.02) = 0.000% HG LEU 80 - HN GLN 30 9.73 +/- 0.89 0.105% * 0.0480% (0.05 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLN 30 10.62 +/- 0.50 0.058% * 0.0578% (0.06 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 99 16.73 +/- 0.80 0.004% * 0.8177% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HN GLN 30 13.82 +/- 2.62 0.165% * 0.0185% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN GLN 30 10.97 +/- 0.26 0.046% * 0.0500% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 99 17.65 +/- 0.30 0.003% * 0.7616% (0.84 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 99 16.74 +/- 0.39 0.004% * 0.5530% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 99 18.06 +/- 0.31 0.002% * 0.7616% (0.84 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 99 18.74 +/- 0.59 0.002% * 0.8800% (0.97 0.02 0.02) = 0.000% QB LEU 98 - HN GLN 30 10.99 +/- 0.44 0.047% * 0.0339% (0.04 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 99 15.93 +/- 0.99 0.005% * 0.2535% (0.28 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 99 19.12 +/- 1.23 0.002% * 0.7301% (0.80 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 99 20.48 +/- 2.52 0.002% * 0.2814% (0.31 0.02 0.02) = 0.000% QB ALA 61 - HN GLN 30 16.11 +/- 0.65 0.005% * 0.0363% (0.04 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 30 16.71 +/- 0.96 0.004% * 0.0269% (0.03 0.02 0.02) = 0.000% QB ALA 110 - HN GLN 30 20.31 +/- 0.45 0.001% * 0.0500% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLN 30 24.35 +/- 1.89 0.000% * 0.0520% (0.06 0.02 0.02) = 0.000% QG LYS+ 66 - HN GLN 30 20.07 +/- 0.68 0.001% * 0.0167% (0.02 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.782, support = 3.12, residual support = 18.3: QD2 LEU 104 - HN LYS+ 99 3.11 +/- 0.59 82.372% * 46.4530% (0.80 2.96 18.76) = 83.832% kept QD1 LEU 98 - HN LYS+ 99 4.43 +/- 0.28 13.918% * 53.0160% (0.69 3.93 15.77) = 16.166% kept QD1 ILE 19 - HN GLN 30 5.54 +/- 0.53 3.572% * 0.0167% (0.04 0.02 13.85) = 0.001% QD1 ILE 19 - HN LYS+ 99 14.75 +/- 0.56 0.008% * 0.2538% (0.65 0.02 0.02) = 0.000% QD1 LEU 98 - HN GLN 30 10.71 +/- 0.53 0.064% * 0.0177% (0.05 0.02 0.02) = 0.000% QG2 VAL 18 - HN LYS+ 99 14.17 +/- 0.54 0.011% * 0.0874% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HN LYS+ 99 17.44 +/- 0.56 0.003% * 0.1211% (0.31 0.02 0.02) = 0.000% QG2 VAL 18 - HN GLN 30 11.85 +/- 0.44 0.030% * 0.0057% (0.01 0.02 0.02) = 0.000% QG2 THR 46 - HN GLN 30 13.07 +/- 0.42 0.017% * 0.0080% (0.02 0.02 0.02) = 0.000% QD2 LEU 104 - HN GLN 30 15.90 +/- 0.66 0.005% * 0.0206% (0.05 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.01 A, kept. Peak 706 (0.59, 8.33, 118.17 ppm): 14 chemical-shift based assignments, quality = 0.845, support = 4.07, residual support = 18.4: QD1 LEU 104 - HN LYS+ 99 3.92 +/- 0.53 56.388% * 93.8075% (0.87 4.12 18.76) = 97.229% kept QD1 LEU 73 - HN GLN 30 4.24 +/- 0.35 40.402% * 3.7224% (0.06 2.49 4.75) = 2.764% kept QD1 LEU 73 - HN LYS+ 99 9.59 +/- 0.48 0.288% * 0.4556% (0.87 0.02 0.02) = 0.002% QD1 LEU 63 - HN LYS+ 99 10.35 +/- 0.50 0.188% * 0.4556% (0.87 0.02 0.02) = 0.002% QD2 LEU 80 - HN GLN 30 7.38 +/- 0.48 1.541% * 0.0342% (0.07 0.02 0.02) = 0.001% QD2 LEU 63 - HN LYS+ 99 10.48 +/- 0.92 0.208% * 0.1460% (0.28 0.02 0.02) = 0.001% QG1 VAL 83 - HN GLN 30 8.06 +/- 0.47 0.867% * 0.0142% (0.03 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 99 14.75 +/- 0.48 0.022% * 0.5241% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HN LYS+ 99 15.73 +/- 0.66 0.016% * 0.5206% (0.99 0.02 0.02) = 0.000% QG1 VAL 83 - HN LYS+ 99 14.37 +/- 0.53 0.026% * 0.2159% (0.41 0.02 0.02) = 0.000% QD1 LEU 63 - HN GLN 30 14.90 +/- 0.40 0.021% * 0.0299% (0.06 0.02 0.02) = 0.000% QD1 LEU 104 - HN GLN 30 15.85 +/- 0.71 0.013% * 0.0299% (0.06 0.02 0.02) = 0.000% QD2 LEU 63 - HN GLN 30 15.99 +/- 0.75 0.014% * 0.0096% (0.02 0.02 0.02) = 0.000% QD2 LEU 115 - HN GLN 30 19.66 +/- 0.49 0.004% * 0.0344% (0.07 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 707 (2.38, 9.69, 125.68 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 4.14, residual support = 11.2: HB3 PHE 97 - HN LEU 98 3.81 +/- 0.09 99.378% * 97.6086% (0.65 4.14 11.20) = 99.996% kept HB2 GLU- 100 - HN LEU 98 9.13 +/- 0.30 0.541% * 0.6535% (0.90 0.02 0.02) = 0.004% QG GLN 32 - HN LEU 98 13.67 +/- 0.67 0.050% * 0.3834% (0.53 0.02 0.02) = 0.000% HB2 GLN 116 - HN LEU 98 17.15 +/- 0.42 0.012% * 0.5835% (0.80 0.02 0.02) = 0.000% QG GLU- 79 - HN LEU 98 18.26 +/- 0.80 0.009% * 0.6087% (0.84 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 98 17.77 +/- 0.70 0.010% * 0.1622% (0.22 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 708 (1.84, 9.69, 125.68 ppm): 14 chemical-shift based assignments, quality = 0.733, support = 2.21, residual support = 22.9: HG12 ILE 103 - HN LEU 98 4.76 +/- 0.34 48.134% * 45.5748% (0.80 2.17 31.21) = 57.768% kept HB VAL 41 - HN LEU 98 5.06 +/- 0.77 39.952% * 39.0264% (0.65 2.30 11.87) = 41.059% kept HB3 ASP- 105 - HN LEU 98 7.29 +/- 0.25 3.391% * 12.6485% (0.45 1.08 0.26) = 1.129% kept HB ILE 103 - HN LEU 98 7.07 +/- 0.18 4.101% * 0.2756% (0.53 0.02 31.21) = 0.030% QB LYS+ 106 - HN LEU 98 7.10 +/- 0.24 3.931% * 0.1037% (0.20 0.02 0.02) = 0.011% HG LEU 123 - HN LEU 98 14.28 +/- 0.84 0.063% * 0.5135% (0.98 0.02 0.02) = 0.001% QB LYS+ 66 - HN LEU 98 12.49 +/- 0.52 0.137% * 0.2349% (0.45 0.02 0.02) = 0.001% QB LYS+ 33 - HN LEU 98 11.94 +/- 0.48 0.178% * 0.1787% (0.34 0.02 0.02) = 0.001% HG3 PRO 68 - HN LEU 98 15.12 +/- 1.47 0.054% * 0.2966% (0.57 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 98 16.60 +/- 0.22 0.024% * 0.1166% (0.22 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 98 21.32 +/- 0.38 0.005% * 0.5135% (0.98 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 98 18.29 +/- 0.48 0.013% * 0.1456% (0.28 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 98 18.43 +/- 0.20 0.013% * 0.1166% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 98 22.43 +/- 0.59 0.004% * 0.2550% (0.49 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 1 structures by 0.31 A, kept. Peak 709 (1.41, 9.69, 125.68 ppm): 13 chemical-shift based assignments, quality = 0.835, support = 5.17, residual support = 83.8: O QB LEU 98 - HN LEU 98 2.80 +/- 0.14 97.539% * 97.1155% (0.84 5.17 83.81) = 99.998% kept HB VAL 42 - HN LEU 98 5.38 +/- 0.45 2.311% * 0.0788% (0.18 0.02 0.40) = 0.002% HD3 LYS+ 121 - HN LEU 98 11.47 +/- 2.16 0.057% * 0.4489% (1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 98 10.25 +/- 0.44 0.042% * 0.1002% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 98 13.44 +/- 0.29 0.008% * 0.4459% (0.99 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 98 13.55 +/- 0.72 0.008% * 0.2911% (0.65 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 98 15.62 +/- 0.57 0.003% * 0.4410% (0.98 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 98 13.39 +/- 0.45 0.008% * 0.1535% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 98 12.91 +/- 0.95 0.012% * 0.1002% (0.22 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 98 15.04 +/- 0.35 0.004% * 0.2547% (0.57 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 98 15.81 +/- 1.19 0.003% * 0.2367% (0.53 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 98 19.10 +/- 2.16 0.001% * 0.2547% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 98 16.75 +/- 0.86 0.002% * 0.0788% (0.18 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 710 (0.99, 9.69, 125.68 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 3.92, residual support = 8.11: QD2 LEU 40 - HN LEU 98 2.76 +/- 0.40 96.684% * 98.0403% (0.97 3.92 8.11) = 99.991% kept QG2 ILE 103 - HN LEU 98 5.94 +/- 0.24 1.209% * 0.4497% (0.87 0.02 31.21) = 0.006% QD1 ILE 103 - HN LEU 98 5.73 +/- 0.53 1.791% * 0.1026% (0.20 0.02 31.21) = 0.002% QD1 LEU 67 - HN LEU 98 8.36 +/- 1.17 0.218% * 0.4905% (0.95 0.02 0.02) = 0.001% QD2 LEU 71 - HN LEU 98 9.72 +/- 0.32 0.072% * 0.1442% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 98 12.20 +/- 0.72 0.019% * 0.3765% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 98 14.18 +/- 0.52 0.007% * 0.3962% (0.76 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 711 (0.73, 9.69, 125.68 ppm): 7 chemical-shift based assignments, quality = 0.383, support = 4.18, residual support = 69.7: QD1 LEU 98 - HN LEU 98 3.92 +/- 0.61 45.389% * 56.0191% (0.38 4.82 83.81) = 82.062% kept QG1 VAL 43 - HN LEU 98 4.24 +/- 0.33 28.529% * 7.4774% (0.28 0.87 0.12) = 6.885% kept QG1 VAL 41 - HN LEU 98 4.81 +/- 0.86 20.236% * 9.8097% (0.15 2.05 11.87) = 6.407% kept QD2 LEU 104 - HN LEU 98 5.88 +/- 0.62 5.655% * 25.4441% (0.99 0.83 4.47) = 4.644% kept QG2 VAL 18 - HN LEU 98 10.77 +/- 0.57 0.111% * 0.3017% (0.49 0.02 0.02) = 0.001% QD1 ILE 19 - HN LEU 98 12.14 +/- 0.48 0.055% * 0.5721% (0.92 0.02 0.02) = 0.001% QG2 THR 46 - HN LEU 98 13.81 +/- 0.56 0.025% * 0.3759% (0.61 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 712 (0.58, 9.69, 125.68 ppm): 9 chemical-shift based assignments, quality = 0.155, support = 4.6, residual support = 81.9: QD2 LEU 98 - HN LEU 98 2.46 +/- 0.37 95.894% * 40.2729% (0.15 4.68 83.81) = 97.500% kept QG2 VAL 41 - HN LEU 98 4.86 +/- 0.37 2.164% * 31.9887% (0.28 2.06 11.87) = 1.747% kept QD1 LEU 104 - HN LEU 98 5.68 +/- 0.60 1.245% * 23.4145% (0.31 1.36 4.47) = 0.736% QD1 LEU 63 - HN LEU 98 7.40 +/- 0.53 0.243% * 1.0006% (0.90 0.02 0.02) = 0.006% QD1 LEU 73 - HN LEU 98 7.03 +/- 0.51 0.235% * 1.0006% (0.90 0.02 0.02) = 0.006% QD2 LEU 63 - HN LEU 98 8.08 +/- 0.98 0.200% * 0.9319% (0.84 0.02 0.02) = 0.005% QD2 LEU 115 - HN LEU 98 12.10 +/- 0.49 0.010% * 0.6317% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 98 13.05 +/- 0.68 0.006% * 0.5870% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 98 13.91 +/- 1.18 0.004% * 0.1721% (0.15 0.02 0.02) = 0.000% Distance limit 3.92 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 = 4.84, residual support = 62.6: O HB2 PHE 97 - HN PHE 97 2.35 +/- 0.24 99.450% * 98.7262% (0.95 4.84 62.62) = 99.999% kept QE LYS+ 106 - HN PHE 97 6.00 +/- 0.50 0.471% * 0.2268% (0.53 0.02 11.01) = 0.001% QE LYS+ 99 - HN PHE 97 9.33 +/- 0.64 0.033% * 0.2615% (0.61 0.02 0.02) = 0.000% HB3 PHE 60 - HN PHE 97 10.49 +/- 0.88 0.017% * 0.1470% (0.34 0.02 0.02) = 0.000% QE LYS+ 102 - HN PHE 97 9.80 +/- 0.79 0.026% * 0.0755% (0.18 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 97 14.39 +/- 0.47 0.002% * 0.4160% (0.97 0.02 0.02) = 0.000% QE LYS+ 38 - HN PHE 97 16.64 +/- 0.67 0.001% * 0.1470% (0.34 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 714 (2.62, 8.40, 123.79 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.6, residual support = 45.9: HG2 MET 96 - HN PHE 97 3.66 +/- 0.44 99.986% * 99.8228% (0.98 5.60 45.89) = 100.000% kept HB2 PRO 52 - HN PHE 97 16.62 +/- 0.37 0.014% * 0.1772% (0.49 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 715 (2.38, 8.40, 123.79 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.19, residual support = 62.6: O HB3 PHE 97 - HN PHE 97 3.48 +/- 0.21 97.980% * 96.5086% (0.34 5.19 62.62) = 99.993% kept HB VAL 107 - HN PHE 97 6.75 +/- 0.28 1.928% * 0.3029% (0.28 0.02 2.44) = 0.006% HB2 GLU- 100 - HN PHE 97 12.16 +/- 0.43 0.058% * 0.6609% (0.61 0.02 0.02) = 0.000% HB2 GLN 116 - HN PHE 97 14.54 +/- 0.36 0.019% * 0.5304% (0.49 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 97 16.63 +/- 0.85 0.010% * 0.9101% (0.84 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 97 18.30 +/- 0.71 0.005% * 1.0872% (1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 716 (2.24, 8.40, 123.79 ppm): 8 chemical-shift based assignments, quality = 0.497, support = 5.33, residual support = 49.0: HB2 MET 96 - HN PHE 97 4.10 +/- 0.13 81.499% * 35.2415% (0.31 6.07 45.89) = 71.948% kept HB2 ASP- 105 - HN PHE 97 5.34 +/- 0.29 17.686% * 63.3065% (0.98 3.44 56.83) = 28.048% kept HG12 ILE 119 - HN PHE 97 9.39 +/- 0.82 0.639% * 0.1545% (0.41 0.02 0.02) = 0.002% HG2 GLU- 100 - HN PHE 97 13.00 +/- 0.46 0.083% * 0.2873% (0.76 0.02 0.02) = 0.001% HG3 MET 92 - HN PHE 97 17.04 +/- 0.18 0.016% * 0.3371% (0.90 0.02 0.02) = 0.000% HB3 ASP- 76 - HN PHE 97 17.77 +/- 0.37 0.013% * 0.3140% (0.84 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 97 14.14 +/- 0.86 0.055% * 0.0580% (0.15 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 97 18.83 +/- 0.55 0.009% * 0.3010% (0.80 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.01 A, kept. Peak 717 (1.90, 8.40, 123.79 ppm): 8 chemical-shift based assignments, quality = 0.154, support = 6.07, residual support = 45.9: HB3 MET 96 - HN PHE 97 4.45 +/- 0.07 99.592% * 91.3872% (0.15 6.07 45.89) = 99.995% kept HB3 GLN 30 - HN PHE 97 13.78 +/- 0.47 0.117% * 1.4160% (0.73 0.02 0.02) = 0.002% HB2 MET 92 - HN PHE 97 15.25 +/- 0.41 0.063% * 1.6915% (0.87 0.02 0.02) = 0.001% HB ILE 56 - HN PHE 97 13.73 +/- 0.64 0.122% * 0.7319% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN PHE 97 15.14 +/- 0.66 0.067% * 1.0260% (0.53 0.02 0.02) = 0.001% HB3 PRO 58 - HN PHE 97 17.27 +/- 0.60 0.030% * 1.9114% (0.98 0.02 0.02) = 0.001% HB3 GLU- 14 - HN PHE 97 22.16 +/- 1.32 0.007% * 0.7319% (0.38 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 97 29.07 +/- 2.75 0.002% * 1.1040% (0.57 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.28 A, kept. Peak 718 (1.00, 8.40, 123.79 ppm): 6 chemical-shift based assignments, quality = 0.635, support = 0.955, residual support = 0.998: QG2 ILE 103 - HN PHE 97 3.91 +/- 0.33 85.506% * 39.0348% (0.61 0.93 0.83) = 81.688% kept QD2 LEU 40 - HN PHE 97 5.45 +/- 0.36 12.967% * 57.6185% (0.76 1.09 1.73) = 18.286% kept QD1 LEU 67 - HN PHE 97 9.82 +/- 1.40 0.577% * 1.0091% (0.73 0.02 0.02) = 0.014% QD1 ILE 119 - HN PHE 97 9.26 +/- 0.83 0.790% * 0.3465% (0.25 0.02 0.02) = 0.007% HB VAL 75 - HN PHE 97 11.98 +/- 0.69 0.121% * 1.3146% (0.95 0.02 0.02) = 0.004% HG3 LYS+ 74 - HN PHE 97 14.31 +/- 0.53 0.039% * 0.6764% (0.49 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 0 structures by 0.01 A, kept. Peak 719 (2.52, 9.32, 123.66 ppm): 5 chemical-shift based assignments, quality = 0.236, support = 3.99, residual support = 12.0: HB3 PHE 95 - HN MET 96 3.67 +/- 0.08 97.862% * 95.7137% (0.24 4.00 11.99) = 99.975% kept HB3 TRP 87 - HN MET 96 7.00 +/- 0.20 2.087% * 1.0877% (0.54 0.02 0.02) = 0.024% HG3 GLN 116 - HN MET 96 15.51 +/- 0.34 0.018% * 0.9352% (0.46 0.02 0.02) = 0.000% HG2 GLN 116 - HN MET 96 14.23 +/- 0.38 0.030% * 0.3802% (0.19 0.02 0.02) = 0.000% HG2 GLU- 25 - HN MET 96 19.62 +/- 0.49 0.004% * 1.8832% (0.93 0.02 0.02) = 0.000% Distance limit 3.95 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 2.68 +/- 0.08 99.860% * 98.0873% (0.94 4.06 115.55) = 100.000% kept HB2 ASP- 105 - HN MET 96 8.39 +/- 0.23 0.108% * 0.2169% (0.42 0.02 0.02) = 0.000% HB VAL 70 - HN MET 96 11.73 +/- 0.32 0.015% * 0.3514% (0.69 0.02 0.02) = 0.000% HB3 ASP- 76 - HN MET 96 13.48 +/- 0.37 0.006% * 0.3324% (0.65 0.02 0.02) = 0.000% QG GLN 17 - HN MET 96 14.81 +/- 0.50 0.004% * 0.3130% (0.61 0.02 0.02) = 0.000% HG2 GLU- 100 - HN MET 96 15.92 +/- 0.60 0.002% * 0.3698% (0.72 0.02 0.02) = 0.000% HG3 MET 92 - HN MET 96 14.01 +/- 0.20 0.005% * 0.0747% (0.15 0.02 0.02) = 0.000% HB2 GLU- 25 - HN MET 96 19.04 +/- 0.36 0.001% * 0.2546% (0.50 0.02 0.02) = 0.000% Distance limit 3.71 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 2.63 +/- 0.08 99.958% * 97.5401% (0.57 3.97 115.55) = 100.000% kept HB2 LEU 40 - HN MET 96 12.13 +/- 0.43 0.011% * 0.7668% (0.89 0.02 0.02) = 0.000% HB VAL 18 - HN MET 96 11.66 +/- 1.43 0.018% * 0.4265% (0.50 0.02 0.02) = 0.000% HB2 LEU 67 - HN MET 96 12.25 +/- 0.34 0.010% * 0.2254% (0.26 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN MET 96 16.86 +/- 0.48 0.001% * 0.6491% (0.76 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 96 20.33 +/- 1.38 0.001% * 0.2502% (0.29 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 96 28.04 +/- 2.78 0.000% * 0.1420% (0.17 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 722 (1.80, 9.32, 123.66 ppm): 9 chemical-shift based assignments, quality = 0.187, support = 1.5, residual support = 16.4: HB VAL 43 - HN MET 96 3.58 +/- 0.15 99.506% * 76.2797% (0.19 1.50 16.41) = 99.982% kept HG2 PRO 93 - HN MET 96 10.45 +/- 0.25 0.168% * 2.5016% (0.46 0.02 0.02) = 0.006% HB2 LEU 71 - HN MET 96 11.92 +/- 0.36 0.078% * 4.4580% (0.82 0.02 0.02) = 0.005% QB LYS+ 102 - HN MET 96 12.00 +/- 0.22 0.072% * 3.7319% (0.69 0.02 0.02) = 0.004% QB LYS+ 65 - HN MET 96 14.04 +/- 0.27 0.028% * 4.2927% (0.79 0.02 0.02) = 0.002% HB2 LYS+ 99 - HN MET 96 11.89 +/- 0.48 0.079% * 1.4289% (0.26 0.02 0.02) = 0.001% QB LYS+ 66 - HN MET 96 13.04 +/- 0.38 0.045% * 1.2815% (0.24 0.02 0.02) = 0.001% HB3 GLN 17 - HN MET 96 16.39 +/- 0.57 0.011% * 4.7442% (0.87 0.02 0.02) = 0.001% QD LYS+ 81 - HN MET 96 15.87 +/- 0.41 0.014% * 1.2815% (0.24 0.02 0.02) = 0.000% Distance limit 3.83 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 = 1.2, residual support = 1.19: QG2 THR 94 - HN MET 96 4.08 +/- 0.24 97.536% * 94.2195% (0.85 1.20 1.19) = 99.987% kept HG12 ILE 89 - HN MET 96 7.80 +/- 0.25 2.212% * 0.3907% (0.21 0.02 2.25) = 0.009% HB3 LEU 71 - HN MET 96 12.58 +/- 0.77 0.127% * 1.6599% (0.89 0.02 0.02) = 0.002% HB3 LYS+ 112 - HN MET 96 15.80 +/- 0.51 0.031% * 1.5221% (0.82 0.02 0.02) = 0.001% HD2 LYS+ 112 - HN MET 96 16.17 +/- 0.65 0.027% * 1.7200% (0.93 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN MET 96 13.78 +/- 0.27 0.068% * 0.4879% (0.26 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.01 A, kept. Peak 724 (0.75, 9.32, 123.66 ppm): 6 chemical-shift based assignments, quality = 0.757, support = 2.96, residual support = 16.4: QG1 VAL 43 - HN MET 96 4.53 +/- 0.26 93.712% * 96.6032% (0.76 2.96 16.41) = 99.955% kept QG2 VAL 18 - HN MET 96 9.12 +/- 0.57 1.541% * 0.7874% (0.91 0.02 0.02) = 0.013% QG1 VAL 41 - HN MET 96 8.71 +/- 0.84 2.420% * 0.4949% (0.57 0.02 0.02) = 0.013% QG2 THR 46 - HN MET 96 9.38 +/- 0.49 1.252% * 0.8141% (0.94 0.02 0.02) = 0.011% QD2 LEU 104 - HN MET 96 10.09 +/- 0.50 0.816% * 0.5925% (0.69 0.02 0.02) = 0.005% QD1 ILE 19 - HN MET 96 12.20 +/- 0.31 0.259% * 0.7078% (0.82 0.02 0.02) = 0.002% Distance limit 4.48 A violated in 0 structures by 0.14 A, kept. Peak 725 (0.58, 9.32, 123.66 ppm): 9 chemical-shift based assignments, quality = 0.819, support = 0.836, residual support = 0.742: QD1 LEU 63 - HN MET 96 6.17 +/- 0.30 16.317% * 48.4492% (0.85 0.89 0.77) = 83.350% kept QD2 LEU 63 - HN MET 96 8.11 +/- 0.60 3.391% * 35.4712% (0.79 0.70 0.77) = 12.682% kept QD2 LEU 115 - HN MET 96 9.30 +/- 0.30 1.344% * 13.2576% (0.54 0.38 0.02) = 1.878% kept QD2 LEU 98 - HN MET 96 4.85 +/- 0.21 66.273% * 0.1878% (0.15 0.02 0.33) = 1.312% kept QD1 LEU 73 - HN MET 96 7.86 +/- 0.49 3.917% * 1.0917% (0.85 0.02 0.02) = 0.451% QG2 VAL 41 - HN MET 96 7.24 +/- 0.52 6.676% * 0.3384% (0.26 0.02 0.02) = 0.238% QD2 LEU 80 - HN MET 96 10.76 +/- 0.69 0.597% * 0.6404% (0.50 0.02 0.02) = 0.040% QD1 LEU 104 - HN MET 96 9.99 +/- 0.61 0.950% * 0.3757% (0.29 0.02 0.02) = 0.038% QD1 LEU 80 - HN MET 96 11.26 +/- 1.22 0.536% * 0.1878% (0.15 0.02 0.02) = 0.011% Distance limit 4.41 A violated in 0 structures by 0.22 A, kept. Peak 726 (0.10, 9.32, 123.66 ppm): 3 chemical-shift based assignments, quality = 0.722, support = 0.749, residual support = 2.25: QD1 ILE 89 - HN MET 96 4.76 +/- 0.09 93.378% * 97.8754% (0.72 0.75 2.25) = 99.920% kept QG2 VAL 83 - HN MET 96 8.29 +/- 0.47 3.572% * 1.6624% (0.46 0.02 0.02) = 0.065% QD2 LEU 31 - HN MET 96 8.53 +/- 0.42 3.050% * 0.4622% (0.13 0.02 0.02) = 0.015% Distance limit 4.28 A violated in 1 structures by 0.48 A, kept. Peak 727 (3.21, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 3.87, residual support = 73.5: O HB2 PHE 95 - HN PHE 95 2.36 +/- 0.15 100.000% *100.0000% (0.87 3.87 73.54) = 100.000% kept Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 728 (2.54, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.2, residual support = 73.5: O HB3 PHE 95 - HN PHE 95 3.57 +/- 0.09 99.943% * 99.3269% (0.98 4.20 73.54) = 100.000% kept HG2 GLN 116 - HN PHE 95 12.54 +/- 0.44 0.055% * 0.4567% (0.95 0.02 0.02) = 0.000% HG2 GLU- 25 - HN PHE 95 22.79 +/- 0.51 0.002% * 0.2164% (0.45 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 729 (2.41, 9.87, 125.46 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 3.24, residual support = 45.5: HB VAL 107 - HN PHE 95 3.80 +/- 0.25 98.325% * 98.3879% (0.99 3.24 45.53) = 99.993% kept HB3 PHE 45 - HN PHE 95 7.82 +/- 0.29 1.391% * 0.4204% (0.69 0.02 1.89) = 0.006% QE LYS+ 112 - HN PHE 95 10.40 +/- 0.79 0.258% * 0.4204% (0.69 0.02 0.02) = 0.001% QG GLU- 79 - HN PHE 95 16.24 +/- 0.59 0.018% * 0.2297% (0.38 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 95 20.01 +/- 0.93 0.005% * 0.4204% (0.69 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 95 22.45 +/- 0.53 0.002% * 0.1211% (0.20 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 730 (1.18, 9.87, 125.46 ppm): 6 chemical-shift based assignments, quality = 0.852, support = 3.86, residual support = 14.7: QG2 THR 94 - HN PHE 95 2.44 +/- 0.20 91.914% * 77.9958% (0.87 3.85 13.94) = 97.715% kept QG2 VAL 107 - HN PHE 95 3.77 +/- 0.20 8.026% * 20.8825% (0.20 4.52 45.53) = 2.285% kept HG13 ILE 103 - HN PHE 95 8.66 +/- 0.26 0.049% * 0.2833% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 112 - HN PHE 95 12.75 +/- 0.53 0.005% * 0.4189% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 112 - HN PHE 95 13.36 +/- 0.88 0.004% * 0.2274% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - HN PHE 95 16.61 +/- 0.74 0.001% * 0.1920% (0.41 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 731 (3.96, 8.03, 115.19 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 3.08, residual support = 25.3: O HB THR 94 - HN THR 94 2.69 +/- 0.16 99.831% * 93.8033% (0.65 3.08 25.27) = 99.999% kept HD2 PRO 52 - HN THR 94 8.74 +/- 0.25 0.090% * 0.3212% (0.34 0.02 0.02) = 0.000% QB SER 85 - HN THR 94 11.84 +/- 0.49 0.014% * 0.9089% (0.97 0.02 0.02) = 0.000% QB SER 48 - HN THR 94 11.60 +/- 0.34 0.016% * 0.7197% (0.76 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 94 12.24 +/- 0.25 0.012% * 0.4584% (0.49 0.02 0.02) = 0.000% HA ALA 88 - HN THR 94 10.80 +/- 0.64 0.025% * 0.1649% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN THR 94 13.40 +/- 0.41 0.007% * 0.2348% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HN THR 94 17.60 +/- 0.47 0.001% * 0.8909% (0.95 0.02 0.02) = 0.000% HA LYS+ 65 - HN THR 94 18.01 +/- 0.33 0.001% * 0.8694% (0.92 0.02 0.02) = 0.000% HA LYS+ 121 - HN THR 94 18.18 +/- 0.51 0.001% * 0.5332% (0.57 0.02 0.02) = 0.000% HA2 GLY 16 - HN THR 94 20.72 +/- 0.61 0.001% * 0.9089% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HN THR 94 21.52 +/- 0.45 0.000% * 0.1864% (0.20 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 732 (3.06, 8.03, 115.19 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 27.1: HB2 PHE 45 - HN THR 94 2.89 +/- 0.28 99.950% * 98.8926% (0.95 2.96 27.14) = 100.000% kept QE LYS+ 111 - HN THR 94 11.43 +/- 0.41 0.032% * 0.7071% (1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HN THR 94 12.31 +/- 0.60 0.019% * 0.4003% (0.57 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 733 (2.44, 8.03, 115.19 ppm): 8 chemical-shift based assignments, quality = 0.561, support = 1.5, residual support = 26.7: HB3 PHE 45 - HN THR 94 4.40 +/- 0.33 93.513% * 72.7375% (0.57 1.50 27.14) = 98.506% kept HB VAL 107 - HN THR 94 7.38 +/- 0.31 4.849% * 21.0121% (0.20 1.24 0.02) = 1.475% kept QE LYS+ 112 - HN THR 94 10.90 +/- 0.98 0.553% * 0.9698% (0.57 0.02 0.02) = 0.008% HG3 MET 96 - HN THR 94 9.81 +/- 0.24 0.829% * 0.4763% (0.28 0.02 1.19) = 0.006% HB3 ASP- 86 - HN THR 94 13.09 +/- 0.35 0.141% * 1.6979% (0.99 0.02 0.02) = 0.003% HB3 ASP- 62 - HN THR 94 14.05 +/- 0.76 0.105% * 1.1767% (0.69 0.02 0.02) = 0.002% HG2 GLU- 29 - HN THR 94 21.56 +/- 0.56 0.007% * 1.6979% (0.99 0.02 0.02) = 0.000% HG2 GLU- 36 - HN THR 94 24.98 +/- 1.10 0.003% * 0.2318% (0.14 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.09 A, kept. Peak 734 (2.06, 8.03, 115.19 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 4.37, residual support = 15.5: O HB2 PRO 93 - HN THR 94 3.80 +/- 0.12 92.469% * 97.8282% (0.98 4.37 15.48) = 99.975% kept HB VAL 108 - HN THR 94 6.47 +/- 1.14 6.515% * 0.3137% (0.69 0.02 0.02) = 0.023% HG3 PRO 52 - HN THR 94 8.68 +/- 0.65 0.752% * 0.1877% (0.41 0.02 0.02) = 0.002% HB2 ARG+ 54 - HN THR 94 12.50 +/- 0.82 0.081% * 0.3490% (0.76 0.02 0.02) = 0.000% HG2 PRO 58 - HN THR 94 12.06 +/- 0.77 0.097% * 0.1877% (0.41 0.02 0.02) = 0.000% HB ILE 119 - HN THR 94 13.10 +/- 0.54 0.056% * 0.2047% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN THR 94 16.38 +/- 0.47 0.015% * 0.2047% (0.45 0.02 0.02) = 0.000% HG3 GLN 30 - HN THR 94 17.21 +/- 0.66 0.011% * 0.0904% (0.20 0.02 0.02) = 0.000% HB2 GLU- 14 - HN THR 94 23.48 +/- 1.58 0.002% * 0.2223% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 94 22.52 +/- 0.18 0.002% * 0.1714% (0.38 0.02 0.02) = 0.000% HG2 MET 11 - HN THR 94 31.40 +/- 2.94 0.000% * 0.2402% (0.53 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 735 (1.36, 8.03, 115.19 ppm): 16 chemical-shift based assignments, quality = 0.883, support = 2.7, residual support = 15.0: O HB3 PRO 93 - HN THR 94 3.46 +/- 0.27 89.921% * 70.3942% (0.90 2.73 15.48) = 96.752% kept HB3 ASP- 44 - HN THR 94 5.64 +/- 0.70 8.439% * 25.0902% (0.49 1.80 0.02) = 3.236% kept QB ALA 84 - HN THR 94 7.29 +/- 0.38 1.177% * 0.4979% (0.87 0.02 0.02) = 0.009% HG3 LYS+ 106 - HN THR 94 11.36 +/- 0.32 0.075% * 0.4979% (0.87 0.02 0.02) = 0.001% HB VAL 42 - HN THR 94 11.41 +/- 0.42 0.075% * 0.3250% (0.57 0.02 0.02) = 0.000% HB3 LEU 73 - HN THR 94 11.92 +/- 1.04 0.062% * 0.3713% (0.65 0.02 0.02) = 0.000% HG LEU 98 - HN THR 94 12.36 +/- 0.40 0.046% * 0.4387% (0.76 0.02 0.02) = 0.000% HB3 LEU 80 - HN THR 94 11.30 +/- 1.22 0.094% * 0.1596% (0.28 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 94 11.67 +/- 0.39 0.064% * 0.2154% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN THR 94 13.42 +/- 0.58 0.028% * 0.4387% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN THR 94 17.32 +/- 1.07 0.006% * 0.3250% (0.57 0.02 0.02) = 0.000% QB ALA 124 - HN THR 94 19.77 +/- 0.88 0.003% * 0.3713% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN THR 94 20.56 +/- 1.00 0.002% * 0.3943% (0.69 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 94 17.65 +/- 0.45 0.006% * 0.1005% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN THR 94 21.14 +/- 0.64 0.002% * 0.2794% (0.49 0.02 0.02) = 0.000% QB ALA 12 - HN THR 94 23.75 +/- 2.05 0.001% * 0.1005% (0.18 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 736 (1.21, 8.03, 115.19 ppm): 7 chemical-shift based assignments, quality = 0.346, support = 3.49, residual support = 25.0: QG2 THR 94 - HN THR 94 3.83 +/- 0.11 97.325% * 65.5963% (0.34 3.52 25.27) = 98.860% kept HG12 ILE 89 - HN THR 94 7.17 +/- 0.33 2.343% * 31.3165% (0.76 0.75 5.50) = 1.136% kept HG3 LYS+ 111 - HN THR 94 10.76 +/- 0.60 0.213% * 0.9127% (0.84 0.02 0.02) = 0.003% HD2 LYS+ 112 - HN THR 94 13.98 +/- 1.11 0.049% * 0.7935% (0.73 0.02 0.02) = 0.001% HB3 LYS+ 112 - HN THR 94 13.78 +/- 0.71 0.049% * 0.3373% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HN THR 94 17.54 +/- 0.86 0.011% * 0.8750% (0.80 0.02 0.02) = 0.000% HG LEU 71 - HN THR 94 17.92 +/- 1.03 0.010% * 0.1686% (0.15 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 737 (0.64, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 0.75, residual support = 5.5: QG2 ILE 89 - HN THR 94 3.85 +/- 0.36 99.829% * 99.1801% (0.90 0.75 5.50) = 99.999% kept QG1 VAL 83 - HN THR 94 11.36 +/- 0.35 0.171% * 0.8199% (0.28 0.02 0.02) = 0.001% Distance limit 4.37 A violated in 0 structures by 0.02 A, kept. Peak 738 (2.27, 8.46, 118.59 ppm): 9 chemical-shift based assignments, quality = 0.158, support = 3.65, residual support = 60.0: HG3 MET 92 - HN MET 92 3.54 +/- 0.32 96.796% * 45.6582% (0.14 3.74 61.95) = 96.911% kept QG GLN 90 - HN MET 92 6.70 +/- 0.56 3.146% * 44.7564% (0.87 0.57 0.02) = 3.087% kept HB2 ASP- 44 - HN MET 92 13.28 +/- 0.42 0.043% * 1.7666% (0.98 0.02 0.02) = 0.002% HG12 ILE 119 - HN MET 92 17.46 +/- 0.62 0.008% * 0.9482% (0.53 0.02 0.02) = 0.000% HB3 PHE 72 - HN MET 92 19.54 +/- 0.95 0.004% * 1.6637% (0.92 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 92 25.19 +/- 1.08 0.001% * 1.8023% (1.00 0.02 0.02) = 0.000% QG GLU- 14 - HN MET 92 25.21 +/- 1.66 0.001% * 1.7393% (0.97 0.02 0.02) = 0.000% HB2 GLU- 29 - HN MET 92 24.04 +/- 0.91 0.001% * 0.3567% (0.20 0.02 0.02) = 0.000% QB MET 11 - HN MET 92 33.02 +/- 3.14 0.000% * 1.3087% (0.73 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.02 A, kept. Peak 739 (1.89, 8.46, 118.59 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 3.65, residual support = 62.0: O HB2 MET 92 - HN MET 92 2.99 +/- 0.30 99.206% * 97.5256% (1.00 3.65 61.95) = 99.999% kept HB3 GLN 90 - HN MET 92 7.05 +/- 0.61 0.624% * 0.0937% (0.18 0.02 0.02) = 0.001% HB ILE 56 - HN MET 92 9.97 +/- 0.43 0.080% * 0.3461% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HN MET 92 10.40 +/- 0.59 0.065% * 0.1191% (0.22 0.02 0.02) = 0.000% QB LYS+ 106 - HN MET 92 12.36 +/- 0.38 0.021% * 0.1334% (0.25 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 92 18.02 +/- 0.70 0.002% * 0.5163% (0.97 0.02 0.02) = 0.000% HB3 GLN 30 - HN MET 92 21.09 +/- 0.50 0.001% * 0.5061% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 92 30.18 +/- 0.61 0.000% * 0.4284% (0.80 0.02 0.02) = 0.000% QB LYS+ 33 - HN MET 92 24.15 +/- 0.46 0.000% * 0.0724% (0.14 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 92 28.84 +/- 1.66 0.000% * 0.0937% (0.18 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 92 37.20 +/- 3.51 0.000% * 0.1651% (0.31 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 740 (1.71, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.561, support = 3.96, residual support = 61.1: O HB3 MET 92 - HN MET 92 3.94 +/- 0.18 93.382% * 76.2594% (0.57 3.97 61.95) = 98.600% kept HG3 PRO 93 - HN MET 92 6.46 +/- 0.44 4.925% * 20.4331% (0.20 3.05 1.42) = 1.393% kept QG1 ILE 56 - HN MET 92 9.53 +/- 0.55 0.484% * 0.5182% (0.76 0.02 0.02) = 0.003% HB ILE 89 - HN MET 92 8.29 +/- 0.25 1.090% * 0.1691% (0.25 0.02 0.02) = 0.003% QD LYS+ 106 - HN MET 92 13.83 +/- 0.65 0.053% * 0.6082% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN MET 92 14.08 +/- 0.70 0.047% * 0.3040% (0.45 0.02 0.02) = 0.000% HB2 LEU 73 - HN MET 92 17.29 +/- 0.28 0.013% * 0.4924% (0.73 0.02 0.02) = 0.000% QD LYS+ 99 - HN MET 92 23.44 +/- 0.34 0.002% * 0.6260% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN MET 92 24.23 +/- 0.55 0.002% * 0.4387% (0.65 0.02 0.02) = 0.000% HB2 LEU 123 - HN MET 92 25.67 +/- 0.69 0.001% * 0.1510% (0.22 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.03 A, kept. Peak 741 (1.25, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 3.03, residual support = 8.95: QB ALA 91 - HN MET 92 3.17 +/- 0.22 99.501% * 96.1547% (1.00 3.03 8.95) = 99.998% kept QG2 ILE 56 - HN MET 92 7.87 +/- 0.33 0.468% * 0.4370% (0.69 0.02 0.02) = 0.002% HG2 LYS+ 74 - HN MET 92 13.19 +/- 0.58 0.021% * 0.4115% (0.65 0.02 0.02) = 0.000% QG2 THR 23 - HN MET 92 16.40 +/- 0.56 0.006% * 0.1259% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HN MET 92 19.85 +/- 0.41 0.002% * 0.3097% (0.49 0.02 0.02) = 0.000% QG2 THR 39 - HN MET 92 23.07 +/- 0.38 0.001% * 0.6348% (1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HN MET 92 22.55 +/- 0.49 0.001% * 0.5518% (0.87 0.02 0.02) = 0.000% HG LEU 71 - HN MET 92 24.46 +/- 1.21 0.001% * 0.3859% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN MET 92 26.34 +/- 0.45 0.000% * 0.4370% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN MET 92 30.90 +/- 1.15 0.000% * 0.5518% (0.87 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 742 (3.88, 7.72, 122.85 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 2.49, residual support = 7.81: HA ILE 89 - HN ALA 91 3.31 +/- 0.46 99.744% * 96.1988% (0.61 2.49 7.81) = 100.000% kept HB THR 118 - HN ALA 91 16.45 +/- 0.93 0.011% * 1.2060% (0.95 0.02 0.02) = 0.000% HB3 SER 82 - HN ALA 91 12.66 +/- 0.66 0.037% * 0.2233% (0.18 0.02 0.02) = 0.000% HB3 SER 82 - HN TRP 27 10.21 +/- 0.75 0.162% * 0.0276% (0.02 0.02 0.02) = 0.000% HB3 SER 37 - HN TRP 27 15.72 +/- 0.58 0.011% * 0.0955% (0.07 0.02 0.02) = 0.000% HA ILE 89 - HN TRP 27 15.73 +/- 0.40 0.011% * 0.0955% (0.07 0.02 0.02) = 0.000% QB SER 13 - HN TRP 27 17.90 +/- 2.42 0.012% * 0.0648% (0.05 0.02 0.02) = 0.000% HB THR 39 - HN TRP 27 16.26 +/- 0.68 0.009% * 0.0706% (0.06 0.02 0.02) = 0.000% HB3 SER 37 - HN ALA 91 26.61 +/- 0.92 0.000% * 0.7732% (0.61 0.02 0.02) = 0.000% HB THR 39 - HN ALA 91 25.31 +/- 0.82 0.001% * 0.5716% (0.45 0.02 0.02) = 0.000% QB SER 13 - HN ALA 91 28.78 +/- 2.05 0.000% * 0.5241% (0.41 0.02 0.02) = 0.000% HB THR 118 - HN TRP 27 23.54 +/- 0.38 0.001% * 0.1490% (0.12 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.03 A, kept. Peak 743 (2.17, 7.72, 122.85 ppm): 14 chemical-shift based assignments, quality = 0.726, support = 4.96, residual support = 32.1: HB2 GLN 90 - HN ALA 91 3.69 +/- 0.33 71.588% * 98.1078% (0.73 4.96 32.08) = 99.986% kept HG3 GLU- 29 - HN TRP 27 5.16 +/- 0.24 10.159% * 0.0603% (0.11 0.02 0.02) = 0.009% HB3 GLU- 29 - HN TRP 27 6.07 +/- 0.68 5.285% * 0.0354% (0.07 0.02 0.02) = 0.003% HB2 GLU- 25 - HN TRP 27 4.99 +/- 0.08 12.126% * 0.0133% (0.02 0.02 0.23) = 0.002% HB3 GLU- 79 - HN TRP 27 8.15 +/- 0.83 0.747% * 0.0133% (0.02 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 91 13.01 +/- 1.18 0.044% * 0.1077% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 91 22.23 +/- 0.80 0.002% * 0.4882% (0.90 0.02 0.02) = 0.000% QB GLU- 36 - HN TRP 27 13.41 +/- 0.23 0.033% * 0.0168% (0.03 0.02 0.02) = 0.000% HB2 GLN 90 - HN TRP 27 16.86 +/- 1.27 0.009% * 0.0488% (0.09 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ALA 91 22.92 +/- 1.06 0.001% * 0.2864% (0.53 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ALA 91 20.64 +/- 0.72 0.002% * 0.1077% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN TRP 27 19.70 +/- 0.23 0.003% * 0.0636% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 91 28.61 +/- 0.65 0.000% * 0.5149% (0.95 0.02 0.02) = 0.000% QB GLU- 36 - HN ALA 91 25.32 +/- 0.62 0.001% * 0.1357% (0.25 0.02 0.02) = 0.000% Distance limit 4.14 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 = 4.96, residual support = 32.1: HB3 GLN 90 - HN ALA 91 3.43 +/- 0.42 83.224% * 96.1725% (0.99 4.96 32.08) = 99.987% kept HB2 MET 92 - HN ALA 91 5.21 +/- 0.56 11.602% * 0.0603% (0.15 0.02 8.95) = 0.009% QB LYS+ 81 - HN ALA 91 8.35 +/- 0.73 0.511% * 0.3773% (0.97 0.02 0.02) = 0.002% HB3 GLN 30 - HN TRP 27 5.93 +/- 0.41 4.107% * 0.0120% (0.03 0.02 0.02) = 0.001% QB LYS+ 106 - HN ALA 91 10.48 +/- 0.68 0.116% * 0.3698% (0.95 0.02 0.02) = 0.001% HB ILE 56 - HN ALA 91 12.18 +/- 0.64 0.050% * 0.2213% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN ALA 91 11.09 +/- 0.61 0.089% * 0.0975% (0.25 0.02 0.02) = 0.000% QB LYS+ 33 - HN TRP 27 9.84 +/- 0.54 0.173% * 0.0483% (0.12 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 91 15.67 +/- 0.79 0.011% * 0.3773% (0.97 0.02 0.02) = 0.000% QB LYS+ 81 - HN TRP 27 11.52 +/- 0.45 0.067% * 0.0466% (0.12 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 91 16.76 +/- 0.57 0.007% * 0.3698% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 91 17.57 +/- 0.87 0.005% * 0.3832% (0.98 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 91 22.32 +/- 0.77 0.001% * 0.3909% (1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HN TRP 27 16.23 +/- 1.68 0.010% * 0.0479% (0.12 0.02 0.02) = 0.000% QB LYS+ 106 - HN TRP 27 16.49 +/- 0.43 0.007% * 0.0457% (0.12 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 91 19.07 +/- 0.81 0.003% * 0.0975% (0.25 0.02 0.02) = 0.000% HB ILE 103 - HN TRP 27 18.54 +/- 0.62 0.004% * 0.0457% (0.12 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 91 28.95 +/- 1.07 0.000% * 0.3609% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - HN TRP 27 21.46 +/- 0.53 0.002% * 0.0473% (0.12 0.02 0.02) = 0.000% HG LEU 123 - HN ALA 91 24.53 +/- 0.92 0.001% * 0.0975% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 91 27.60 +/- 0.74 0.000% * 0.1607% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN TRP 27 19.55 +/- 0.37 0.003% * 0.0199% (0.05 0.02 0.02) = 0.000% HB ILE 56 - HN TRP 27 21.24 +/- 0.56 0.002% * 0.0273% (0.07 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN TRP 27 23.33 +/- 1.01 0.001% * 0.0466% (0.12 0.02 0.02) = 0.000% HG3 PRO 68 - HN TRP 27 23.73 +/- 0.50 0.001% * 0.0446% (0.11 0.02 0.02) = 0.000% HB2 MET 92 - HN TRP 27 20.69 +/- 0.63 0.002% * 0.0075% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HN TRP 27 23.79 +/- 0.49 0.001% * 0.0120% (0.03 0.02 0.02) = 0.000% HG LEU 123 - HN TRP 27 26.72 +/- 0.74 0.000% * 0.0120% (0.03 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.07 A, kept. Peak 745 (1.26, 7.72, 122.85 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 3.08, residual support = 12.3: O QB ALA 91 - HN ALA 91 2.38 +/- 0.14 99.345% * 95.5711% (0.92 3.08 12.28) = 100.000% kept QG2 THR 23 - HN TRP 27 5.71 +/- 0.18 0.558% * 0.0342% (0.05 0.02 2.31) = 0.000% QG2 ILE 56 - HN ALA 91 9.35 +/- 0.50 0.030% * 0.6215% (0.92 0.02 0.02) = 0.000% QB ALA 34 - HN TRP 27 9.60 +/- 0.34 0.024% * 0.0636% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ALA 91 13.16 +/- 0.92 0.004% * 0.2527% (0.38 0.02 0.02) = 0.000% HG13 ILE 19 - HN TRP 27 10.46 +/- 0.26 0.015% * 0.0505% (0.07 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 91 15.25 +/- 0.73 0.002% * 0.2768% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN TRP 27 11.08 +/- 0.51 0.010% * 0.0312% (0.05 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 91 17.95 +/- 0.58 0.001% * 0.5145% (0.76 0.02 0.02) = 0.000% HG LEU 71 - HN TRP 27 12.68 +/- 1.24 0.006% * 0.0284% (0.04 0.02 0.02) = 0.000% QG2 THR 39 - HN TRP 27 15.02 +/- 0.64 0.002% * 0.0768% (0.11 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 91 21.69 +/- 0.52 0.000% * 0.6215% (0.92 0.02 0.02) = 0.000% QG2 ILE 56 - HN TRP 27 15.73 +/- 0.42 0.001% * 0.0768% (0.11 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 91 21.78 +/- 0.74 0.000% * 0.4083% (0.61 0.02 0.02) = 0.000% QB ALA 91 - HN TRP 27 16.56 +/- 0.32 0.001% * 0.0768% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN TRP 27 18.74 +/- 0.48 0.000% * 0.0830% (0.12 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 91 23.08 +/- 1.15 0.000% * 0.2297% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 91 24.22 +/- 0.57 0.000% * 0.2768% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 91 28.21 +/- 1.27 0.000% * 0.6718% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN TRP 27 20.18 +/- 1.10 0.000% * 0.0342% (0.05 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 748 (4.63, 7.76, 120.90 ppm): 3 chemical-shift based assignments, quality = 0.175, support = 5.27, residual support = 160.3: O HA LYS+ 102 - HN LYS+ 102 2.93 +/- 0.00 99.988% * 97.0378% (0.18 5.27 160.27) = 100.000% kept HA LEU 71 - HN LYS+ 102 13.63 +/- 0.91 0.011% * 0.8644% (0.41 0.02 0.02) = 0.000% HA ALA 20 - HN LYS+ 102 20.08 +/- 1.06 0.001% * 2.0979% (1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 749 (4.15, 7.76, 120.90 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 3.12, residual support = 12.5: O HA1 GLY 101 - HN LYS+ 102 3.19 +/- 0.11 99.865% * 96.2172% (0.61 3.12 12.49) = 99.999% kept HA ALA 34 - HN LYS+ 102 10.19 +/- 1.09 0.107% * 0.4177% (0.41 0.02 0.02) = 0.000% HA ASN 28 - HN LYS+ 102 13.89 +/- 0.85 0.015% * 0.2534% (0.25 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 102 19.32 +/- 0.86 0.002% * 1.0071% (0.99 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 102 19.33 +/- 0.34 0.002% * 0.7765% (0.76 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 102 17.44 +/- 0.31 0.004% * 0.2825% (0.28 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 102 19.19 +/- 1.06 0.002% * 0.3136% (0.31 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 102 23.25 +/- 0.48 0.001% * 0.5753% (0.57 0.02 0.02) = 0.000% HA GLU- 25 - HN LYS+ 102 19.61 +/- 0.85 0.002% * 0.1568% (0.15 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 750 (3.54, 7.76, 120.90 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 3.12, residual support = 12.5: O HA2 GLY 101 - HN LYS+ 102 3.38 +/- 0.37 99.991% * 97.9762% (0.28 3.12 12.49) = 100.000% kept HB2 TRP 27 - HN LYS+ 102 17.07 +/- 0.71 0.007% * 1.0119% (0.45 0.02 0.02) = 0.000% HD2 PRO 93 - HN LYS+ 102 22.63 +/- 0.28 0.001% * 1.0119% (0.45 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 751 (2.01, 7.76, 120.90 ppm): 9 chemical-shift based assignments, quality = 0.791, support = 0.02, residual support = 0.02: QB GLU- 15 - HN LYS+ 102 17.20 +/- 1.93 16.977% * 13.6482% (0.95 0.02 0.02) = 22.787% kept HB ILE 19 - HN LYS+ 102 16.42 +/- 1.07 19.072% * 11.0262% (0.76 0.02 0.02) = 20.682% kept QB GLU- 114 - HN LYS+ 102 16.96 +/- 0.51 15.549% * 12.0512% (0.84 0.02 0.02) = 18.428% kept HG2 PRO 68 - HN LYS+ 102 18.66 +/- 2.05 11.334% * 9.9106% (0.69 0.02 0.02) = 11.047% kept HG3 GLN 30 - HN LYS+ 102 16.35 +/- 1.05 19.468% * 3.5976% (0.25 0.02 0.02) = 6.888% kept HB3 PRO 68 - HN LYS+ 102 19.25 +/- 0.84 7.281% * 8.7509% (0.61 0.02 0.02) = 6.267% kept HB2 GLN 17 - HN LYS+ 102 21.40 +/- 1.15 3.819% * 13.6482% (0.95 0.02 0.02) = 5.127% kept HB3 GLU- 25 - HN LYS+ 102 21.77 +/- 0.90 3.436% * 14.4279% (1.00 0.02 0.02) = 4.876% kept HB2 LYS+ 111 - HN LYS+ 102 22.19 +/- 0.39 3.064% * 12.9393% (0.90 0.02 0.02) = 3.899% kept Distance limit 4.29 A violated in 20 structures by 8.08 A, eliminated. Peak unassigned. Peak 752 (1.81, 7.76, 120.90 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 4.79, residual support = 160.3: O QB LYS+ 102 - HN LYS+ 102 2.58 +/- 0.04 98.983% * 97.7228% (0.98 4.80 160.27) = 99.998% kept HG12 ILE 103 - HN LYS+ 102 5.81 +/- 0.28 0.793% * 0.1864% (0.45 0.02 22.52) = 0.002% HB VAL 41 - HN LYS+ 102 7.81 +/- 1.51 0.206% * 0.2522% (0.61 0.02 0.02) = 0.001% HB2 LEU 71 - HN LYS+ 102 11.46 +/- 1.05 0.015% * 0.3729% (0.90 0.02 0.02) = 0.000% QB LYS+ 66 - HN LYS+ 102 16.66 +/- 0.72 0.001% * 0.3330% (0.80 0.02 0.02) = 0.000% QB LYS+ 65 - HN LYS+ 102 19.47 +/- 0.72 0.001% * 0.3839% (0.92 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 102 22.03 +/- 0.31 0.000% * 0.4076% (0.98 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 102 18.09 +/- 0.77 0.001% * 0.0926% (0.22 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 102 21.43 +/- 1.34 0.000% * 0.1561% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 102 26.79 +/- 0.44 0.000% * 0.0926% (0.22 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 753 (1.42, 7.76, 120.90 ppm): 12 chemical-shift based assignments, quality = 0.278, support = 3.76, residual support = 102.5: HG2 LYS+ 102 - HN LYS+ 102 3.43 +/- 0.34 48.679% * 60.1147% (0.28 4.50 160.27) = 63.530% kept QB LEU 98 - HN LYS+ 102 3.44 +/- 0.58 51.254% * 32.7738% (0.28 2.46 1.81) = 36.469% kept HD3 LYS+ 121 - HN LYS+ 102 13.61 +/- 2.03 0.020% * 0.5435% (0.57 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 102 12.13 +/- 0.98 0.025% * 0.3603% (0.38 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 102 14.35 +/- 0.95 0.009% * 0.7337% (0.76 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 102 17.74 +/- 1.18 0.003% * 0.9579% (1.00 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 102 18.45 +/- 0.72 0.002% * 0.8610% (0.90 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 102 17.92 +/- 0.88 0.003% * 0.5435% (0.57 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 102 19.52 +/- 1.46 0.001% * 0.9515% (0.99 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 102 19.54 +/- 0.35 0.001% * 0.9579% (1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 102 19.02 +/- 0.92 0.002% * 0.6971% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 102 19.00 +/- 0.83 0.002% * 0.5051% (0.53 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.631, support = 1.26, residual support = 0.853: QD2 LEU 104 - HN LYS+ 102 4.02 +/- 0.56 62.914% * 38.6779% (0.95 0.35 0.19) = 59.118% kept QD1 LEU 98 - HN LYS+ 102 4.66 +/- 0.63 31.582% * 53.1307% (0.18 2.59 1.81) = 40.765% kept QG1 VAL 41 - HN LYS+ 102 6.54 +/- 0.90 4.572% * 0.7991% (0.34 0.02 0.02) = 0.089% QG1 VAL 43 - HN LYS+ 102 8.20 +/- 0.71 0.890% * 1.2325% (0.53 0.02 0.02) = 0.027% QD1 ILE 19 - HN LYS+ 102 15.42 +/- 1.01 0.020% * 2.3374% (1.00 0.02 0.02) = 0.001% QG2 VAL 18 - HN LYS+ 102 15.67 +/- 0.66 0.017% * 1.7903% (0.76 0.02 0.02) = 0.001% QG2 THR 46 - HN LYS+ 102 18.59 +/- 0.72 0.006% * 2.0321% (0.87 0.02 0.02) = 0.000% Distance limit 4.08 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 = 6.43, residual support = 41.1: O HA ILE 89 - HN GLN 90 2.85 +/- 0.31 99.949% * 98.6916% (0.61 6.43 41.05) = 100.000% kept HB3 SER 82 - HN GLN 90 10.81 +/- 0.74 0.048% * 0.0886% (0.18 0.02 0.02) = 0.000% HB THR 118 - HN GLN 90 16.42 +/- 0.79 0.003% * 0.4784% (0.95 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 90 24.37 +/- 1.04 0.000% * 0.3067% (0.61 0.02 0.02) = 0.000% HB THR 39 - HN GLN 90 23.22 +/- 0.83 0.000% * 0.2267% (0.45 0.02 0.02) = 0.000% QB SER 13 - HN GLN 90 26.72 +/- 2.08 0.000% * 0.2079% (0.41 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.13 A, kept. Peak 756 (2.26, 8.62, 127.39 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.69, residual support = 89.8: QG GLN 90 - HN GLN 90 2.90 +/- 0.43 99.799% * 97.8125% (0.90 5.69 89.85) = 99.999% kept HG3 MET 92 - HN GLN 90 8.95 +/- 0.47 0.141% * 0.2326% (0.61 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLN 90 11.24 +/- 0.85 0.047% * 0.2785% (0.73 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLN 90 17.06 +/- 1.50 0.004% * 0.3204% (0.84 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLN 90 17.16 +/- 0.66 0.003% * 0.3802% (0.99 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLN 90 19.33 +/- 1.24 0.002% * 0.2785% (0.73 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLN 90 16.37 +/- 0.84 0.003% * 0.0956% (0.25 0.02 0.02) = 0.000% QG GLU- 14 - HN GLN 90 22.84 +/- 1.74 0.001% * 0.2931% (0.76 0.02 0.02) = 0.000% QG GLU- 15 - HN GLN 90 22.53 +/- 1.33 0.001% * 0.2326% (0.61 0.02 0.02) = 0.000% QB MET 11 - HN GLN 90 30.24 +/- 2.65 0.000% * 0.0759% (0.20 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 758 (1.87, 8.62, 127.39 ppm): 13 chemical-shift based assignments, quality = 0.923, support = 5.59, residual support = 89.8: O HB3 GLN 90 - HN GLN 90 3.49 +/- 0.18 96.232% * 96.8653% (0.92 5.59 89.85) = 99.990% kept QB LYS+ 81 - HN GLN 90 7.24 +/- 0.81 1.442% * 0.3621% (0.97 0.02 0.02) = 0.006% HB2 MET 92 - HN GLN 90 7.17 +/- 0.67 2.010% * 0.1408% (0.38 0.02 0.02) = 0.003% QB LYS+ 106 - HN GLN 90 10.11 +/- 0.79 0.216% * 0.3678% (0.98 0.02 0.02) = 0.001% HB ILE 56 - HN GLN 90 12.37 +/- 0.48 0.052% * 0.3255% (0.87 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 90 15.80 +/- 0.75 0.012% * 0.2725% (0.73 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 90 15.78 +/- 0.63 0.012% * 0.2577% (0.69 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 90 16.96 +/- 0.75 0.008% * 0.2868% (0.76 0.02 0.02) = 0.000% HB3 GLN 30 - HN GLN 90 16.53 +/- 1.14 0.009% * 0.1974% (0.53 0.02 0.02) = 0.000% QB LYS+ 33 - HN GLN 90 20.09 +/- 1.03 0.003% * 0.3255% (0.87 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 90 19.56 +/- 0.86 0.003% * 0.0835% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 90 25.70 +/- 0.56 0.001% * 0.2725% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 90 27.38 +/- 1.15 0.000% * 0.2427% (0.65 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.10 A, kept. Peak 759 (0.64, 8.62, 127.39 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 7.29, residual support = 41.1: QG2 ILE 89 - HN GLN 90 1.81 +/- 0.35 100.000% *100.0000% (0.65 7.29 41.05) = 100.000% kept Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 760 (0.11, 8.62, 127.39 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 5.88, residual support = 41.1: QD1 ILE 89 - HN GLN 90 4.07 +/- 0.22 94.536% * 99.5458% (0.49 5.88 41.05) = 99.990% kept QG2 VAL 83 - HN GLN 90 7.15 +/- 0.92 3.837% * 0.1734% (0.25 0.02 0.02) = 0.007% QG2 VAL 75 - HN GLN 90 8.25 +/- 1.14 1.558% * 0.1734% (0.25 0.02 0.02) = 0.003% QG2 VAL 42 - HN GLN 90 13.61 +/- 0.52 0.069% * 0.1073% (0.15 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.05 A, kept. Peak 761 (3.98, 7.91, 118.70 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 4.12, residual support = 6.67: O HA ALA 88 - HN ILE 89 3.09 +/- 0.15 94.768% * 97.1628% (0.99 4.12 6.67) = 99.994% kept QB SER 85 - HN ILE 89 5.05 +/- 0.28 5.124% * 0.1060% (0.22 0.02 0.02) = 0.006% HB2 SER 82 - HN ILE 89 9.95 +/- 0.28 0.085% * 0.3080% (0.65 0.02 0.02) = 0.000% HD2 PRO 52 - HN ILE 89 14.70 +/- 0.44 0.008% * 0.4130% (0.87 0.02 0.02) = 0.000% HA SER 48 - HN ILE 89 15.63 +/- 0.65 0.006% * 0.4595% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HN ILE 89 19.55 +/- 0.54 0.002% * 0.4667% (0.98 0.02 0.02) = 0.000% HA VAL 18 - HN ILE 89 18.70 +/- 0.38 0.002% * 0.2696% (0.57 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 89 18.99 +/- 0.32 0.002% * 0.2505% (0.53 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 89 22.34 +/- 0.46 0.001% * 0.1787% (0.38 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 89 20.34 +/- 0.45 0.001% * 0.0735% (0.15 0.02 0.02) = 0.000% HA VAL 70 - HN ILE 89 21.54 +/- 0.31 0.001% * 0.0735% (0.15 0.02 0.02) = 0.000% HA LYS+ 65 - HN ILE 89 24.43 +/- 0.27 0.000% * 0.1324% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - HN ILE 89 25.86 +/- 0.85 0.000% * 0.1060% (0.22 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.03 A, kept. Peak 762 (3.89, 7.91, 118.70 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.97, residual support = 214.6: O HA ILE 89 - HN ILE 89 2.82 +/- 0.06 99.994% * 98.3479% (0.34 5.97 214.56) = 100.000% kept HB THR 118 - HN ILE 89 16.17 +/- 0.54 0.003% * 0.7014% (0.73 0.02 0.02) = 0.000% HA PHE 60 - HN ILE 89 16.54 +/- 0.42 0.002% * 0.2150% (0.22 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 89 22.90 +/- 0.70 0.000% * 0.3295% (0.34 0.02 0.02) = 0.000% HB THR 39 - HN ILE 89 21.91 +/- 0.47 0.000% * 0.2150% (0.22 0.02 0.02) = 0.000% QB SER 13 - HN ILE 89 27.18 +/- 2.01 0.000% * 0.1911% (0.20 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 763 (1.75, 7.91, 118.70 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 5.54, residual support = 214.6: O HB ILE 89 - HN ILE 89 2.68 +/- 0.08 99.895% * 98.8969% (0.45 5.54 214.56) = 100.000% kept HB VAL 43 - HN ILE 89 9.20 +/- 0.39 0.064% * 0.4189% (0.53 0.02 0.02) = 0.000% QD LYS+ 81 - HN ILE 89 9.92 +/- 0.44 0.040% * 0.3569% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ILE 89 18.90 +/- 0.43 0.001% * 0.3273% (0.41 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 764 (1.23, 7.91, 118.70 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.74, residual support = 214.6: HG12 ILE 89 - HN ILE 89 1.83 +/- 0.13 99.924% * 97.9094% (0.76 5.74 214.56) = 100.000% kept QB ALA 91 - HN ILE 89 6.30 +/- 0.93 0.075% * 0.1377% (0.31 0.02 7.81) = 0.000% HG2 LYS+ 74 - HN ILE 89 13.09 +/- 0.66 0.001% * 0.3870% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 89 15.92 +/- 0.75 0.000% * 0.3065% (0.69 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 89 20.36 +/- 0.94 0.000% * 0.4001% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 89 20.71 +/- 0.50 0.000% * 0.3727% (0.84 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 89 19.99 +/- 0.42 0.000% * 0.2886% (0.65 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 89 19.09 +/- 0.42 0.000% * 0.1377% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 89 23.82 +/- 1.23 0.000% * 0.0604% (0.14 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 765 (0.63, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 214.6: QG2 ILE 89 - HN ILE 89 3.70 +/- 0.03 98.718% * 99.7848% (1.00 6.31 214.56) = 99.998% kept QG1 VAL 83 - HN ILE 89 7.68 +/- 0.21 1.266% * 0.1664% (0.53 0.02 0.02) = 0.002% QD1 LEU 104 - HN ILE 89 16.15 +/- 0.87 0.015% * 0.0488% (0.15 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 766 (-0.07, 7.91, 118.70 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 5.49, residual support = 214.6: HG13 ILE 89 - HN ILE 89 2.76 +/- 0.44 100.000% *100.0000% (0.90 5.49 214.56) = 100.000% kept Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 768 (3.99, 7.82, 121.71 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 1.63, residual support = 11.1: O HA ALA 88 - HN ALA 88 2.22 +/- 0.01 99.985% * 91.6032% (0.84 1.63 11.06) = 100.000% kept HB2 SER 82 - HN ALA 88 9.85 +/- 0.17 0.013% * 1.2050% (0.90 0.02 0.02) = 0.000% HA SER 48 - HN ALA 88 17.97 +/- 0.52 0.000% * 1.3170% (0.98 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 88 17.14 +/- 0.47 0.000% * 0.8149% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HN ALA 88 19.14 +/- 0.37 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 88 19.28 +/- 0.60 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 88 20.38 +/- 0.34 0.000% * 1.1223% (0.84 0.02 0.02) = 0.000% HA LYS+ 33 - HN ALA 88 22.48 +/- 0.49 0.000% * 0.8692% (0.65 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 88 21.90 +/- 0.41 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% HA VAL 70 - HN ALA 88 22.38 +/- 0.36 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 769 (1.33, 7.82, 121.71 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 1.86, residual support = 11.1: O QB ALA 88 - HN ALA 88 2.90 +/- 0.04 95.643% * 91.2969% (0.73 1.86 11.06) = 99.988% kept QB ALA 84 - HN ALA 88 4.96 +/- 0.27 4.051% * 0.2085% (0.15 0.02 0.02) = 0.010% QG2 THR 77 - HN ALA 88 8.11 +/- 0.40 0.211% * 0.4610% (0.34 0.02 0.02) = 0.001% HB3 LEU 80 - HN ALA 88 10.15 +/- 0.75 0.058% * 0.9282% (0.69 0.02 0.02) = 0.001% HG LEU 98 - HN ALA 88 12.01 +/- 0.32 0.020% * 0.3009% (0.22 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 88 15.38 +/- 0.45 0.004% * 1.1287% (0.84 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 88 14.02 +/- 0.33 0.008% * 0.6058% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 88 16.86 +/- 0.77 0.003% * 1.2119% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 88 20.80 +/- 0.30 0.001% * 1.3513% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 88 19.84 +/- 0.52 0.001% * 0.7651% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ALA 88 23.13 +/- 0.86 0.000% * 1.3246% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 88 24.56 +/- 0.90 0.000% * 0.4171% (0.31 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 770 (3.42, 7.69, 117.92 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.84, residual support = 66.0: O HB2 TRP 87 - HN TRP 87 3.72 +/- 0.01 99.946% * 99.1873% (0.73 3.84 66.02) = 100.000% kept HB THR 46 - HN TRP 87 13.97 +/- 0.24 0.036% * 0.2427% (0.34 0.02 0.02) = 0.000% HB2 PHE 60 - HN TRP 87 16.36 +/- 0.74 0.014% * 0.4603% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HN TRP 87 20.24 +/- 0.54 0.004% * 0.1098% (0.15 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.02 A, kept. Peak 771 (2.93, 7.69, 117.92 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 3.9, residual support = 22.4: HB2 ASP- 86 - HN TRP 87 2.66 +/- 0.08 99.982% * 97.4570% (0.80 3.90 22.41) = 100.000% kept HB2 ASN 28 - HN TRP 87 14.07 +/- 0.46 0.005% * 0.6242% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN TRP 87 14.55 +/- 0.19 0.004% * 0.3284% (0.53 0.02 0.02) = 0.000% HB2 ASP- 76 - HN TRP 87 13.25 +/- 0.26 0.007% * 0.0963% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN TRP 87 18.74 +/- 0.99 0.001% * 0.6118% (0.98 0.02 0.02) = 0.000% HB2 ASN 35 - HN TRP 87 16.70 +/- 0.57 0.002% * 0.2798% (0.45 0.02 0.02) = 0.000% QE LYS+ 65 - HN TRP 87 22.97 +/- 1.15 0.000% * 0.6024% (0.97 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 772 (2.50, 7.69, 117.92 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 3.37, residual support = 66.0: O HB3 TRP 87 - HN TRP 87 2.94 +/- 0.03 99.996% * 99.1360% (1.00 3.37 66.02) = 100.000% kept HG2 GLU- 25 - HN TRP 87 16.14 +/- 0.57 0.004% * 0.2867% (0.49 0.02 0.02) = 0.000% HG3 GLN 116 - HN TRP 87 23.84 +/- 0.42 0.000% * 0.5773% (0.98 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 773 (1.30, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 2.25, residual support = 4.76: QB ALA 88 - HN TRP 87 4.49 +/- 0.03 95.480% * 96.7008% (0.53 2.25 4.76) = 99.931% kept QG2 THR 77 - HN TRP 87 7.61 +/- 0.37 4.222% * 1.4630% (0.90 0.02 0.02) = 0.067% QG2 THR 23 - HN TRP 87 13.52 +/- 0.42 0.130% * 0.8582% (0.53 0.02 0.02) = 0.001% QB ALA 34 - HN TRP 87 13.30 +/- 0.43 0.144% * 0.3632% (0.22 0.02 0.02) = 0.001% HG2 LYS+ 99 - HN TRP 87 19.37 +/- 0.27 0.015% * 0.2517% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN TRP 87 21.34 +/- 0.82 0.008% * 0.3632% (0.22 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.18 A, kept. Peak 774 (0.08, 7.69, 117.92 ppm): 3 chemical-shift based assignments, quality = 0.789, support = 2.11, residual support = 16.2: QD1 ILE 89 - HN TRP 87 4.15 +/- 0.08 65.641% * 77.7476% (0.76 2.34 18.00) = 87.486% kept QG2 VAL 83 - HN TRP 87 4.64 +/- 0.20 33.942% * 21.4979% (0.97 0.51 3.22) = 12.509% kept QD2 LEU 31 - HN TRP 87 9.70 +/- 0.44 0.418% * 0.7545% (0.87 0.02 2.15) = 0.005% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 775 (0.10, 10.56, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.454, support = 0.851, residual support = 3.49: QG2 VAL 83 - HE1 TRP 87 1.85 +/- 0.34 99.401% * 23.9422% (0.45 0.84 3.22) = 98.123% kept QD1 ILE 89 - HE1 TRP 87 4.80 +/- 0.46 0.599% * 76.0578% (0.73 1.64 18.00) = 1.877% kept Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 776 (3.97, 8.31, 124.24 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.33, residual support = 13.3: QB SER 85 - HN ASP- 86 3.02 +/- 0.05 95.268% * 96.0051% (0.76 3.33 13.31) = 99.978% kept HA ALA 88 - HN ASP- 86 5.21 +/- 0.12 3.632% * 0.5178% (0.69 0.02 0.02) = 0.021% HB2 SER 82 - HN ASP- 86 6.50 +/- 0.20 0.991% * 0.1163% (0.15 0.02 0.02) = 0.001% HB THR 94 - HN ASP- 86 9.59 +/- 0.15 0.095% * 0.1163% (0.15 0.02 0.02) = 0.000% HA GLN 32 - HN ASP- 86 17.21 +/- 0.64 0.003% * 0.5473% (0.73 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASP- 86 18.15 +/- 0.38 0.002% * 0.6760% (0.90 0.02 0.02) = 0.000% QB SER 48 - HN ASP- 86 15.32 +/- 0.41 0.006% * 0.1678% (0.22 0.02 0.02) = 0.000% HA SER 48 - HN ASP- 86 17.34 +/- 0.51 0.003% * 0.3379% (0.45 0.02 0.02) = 0.000% HA LYS+ 65 - HN ASP- 86 26.19 +/- 0.38 0.000% * 0.6296% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN ASP- 86 26.76 +/- 1.00 0.000% * 0.5760% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN ASP- 86 26.18 +/- 0.39 0.000% * 0.3099% (0.41 0.02 0.02) = 0.000% Distance limit 3.31 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 = 1.5, residual support = 7.49: HA VAL 83 - HN ASP- 86 3.22 +/- 0.14 99.987% * 93.1393% (0.61 1.50 7.49) = 100.000% kept HB2 CYS 53 - HN ASP- 86 18.07 +/- 0.71 0.003% * 1.9760% (0.97 0.02 0.02) = 0.000% HA GLN 30 - HN ASP- 86 17.18 +/- 0.37 0.005% * 1.2419% (0.61 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 86 19.18 +/- 0.40 0.002% * 1.0772% (0.53 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 86 19.86 +/- 0.48 0.002% * 1.1592% (0.57 0.02 0.02) = 0.000% HD2 PRO 58 - HN ASP- 86 22.62 +/- 0.68 0.001% * 1.4064% (0.69 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 778 (2.93, 8.31, 124.24 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 4.98, residual support = 41.6: O HB2 ASP- 86 - HN ASP- 86 2.66 +/- 0.16 99.985% * 98.5143% (0.98 4.98 41.55) = 100.000% kept HB2 ASN 28 - HN ASP- 86 13.19 +/- 0.45 0.007% * 0.3619% (0.90 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASP- 86 13.90 +/- 0.28 0.005% * 0.1122% (0.28 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASP- 86 17.09 +/- 0.61 0.002% * 0.2930% (0.73 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 86 19.06 +/- 1.18 0.001% * 0.3231% (0.80 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 86 24.31 +/- 1.25 0.000% * 0.3955% (0.98 0.02 0.02) = 0.000% Distance limit 3.20 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 = 41.6: O HB3 ASP- 86 - HN ASP- 86 2.66 +/- 0.64 99.949% * 96.0950% (0.41 3.56 41.55) = 99.999% kept HG3 MET 96 - HN ASP- 86 11.03 +/- 0.33 0.047% * 1.3023% (0.99 0.02 0.02) = 0.001% HG2 GLU- 29 - HN ASP- 86 17.19 +/- 0.59 0.003% * 0.3653% (0.28 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 86 22.64 +/- 0.59 0.001% * 1.1398% (0.87 0.02 0.02) = 0.000% HB3 ASP- 62 - HN ASP- 86 24.59 +/- 0.71 0.000% * 1.0975% (0.84 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 780 (3.97, 8.05, 111.48 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.15, residual support = 18.1: O QB SER 85 - HN SER 85 2.14 +/- 0.04 99.187% * 95.7841% (0.76 3.15 18.09) = 99.997% kept HA ALA 88 - HN SER 85 5.17 +/- 0.26 0.523% * 0.5464% (0.69 0.02 0.02) = 0.003% HB2 SER 82 - HN SER 85 5.72 +/- 0.12 0.272% * 0.1227% (0.15 0.02 2.00) = 0.000% HB THR 94 - HN SER 85 9.34 +/- 0.23 0.014% * 0.1227% (0.15 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 85 16.56 +/- 0.46 0.000% * 0.7134% (0.90 0.02 0.02) = 0.000% QB SER 48 - HN SER 85 13.40 +/- 0.49 0.002% * 0.1771% (0.22 0.02 0.02) = 0.000% HA SER 48 - HN SER 85 15.45 +/- 0.60 0.001% * 0.3566% (0.45 0.02 0.02) = 0.000% HA GLN 32 - HN SER 85 19.07 +/- 0.62 0.000% * 0.5776% (0.73 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 85 26.62 +/- 0.35 0.000% * 0.6644% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 85 27.42 +/- 0.85 0.000% * 0.6079% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN SER 85 27.06 +/- 0.44 0.000% * 0.3270% (0.41 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 781 (3.70, 8.05, 111.48 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 3.27, residual support = 20.7: O HA ALA 84 - HN SER 85 3.62 +/- 0.01 99.857% * 96.1686% (0.49 3.27 20.74) = 99.999% kept HA VAL 75 - HN SER 85 11.20 +/- 0.38 0.118% * 0.6358% (0.53 0.02 0.02) = 0.001% HA2 GLY 109 - HN SER 85 16.10 +/- 0.66 0.013% * 0.3730% (0.31 0.02 0.02) = 0.000% HB2 TRP 49 - HN SER 85 18.51 +/- 0.54 0.006% * 0.8301% (0.69 0.02 0.02) = 0.000% HA ILE 119 - HN SER 85 22.39 +/- 0.40 0.002% * 0.9235% (0.76 0.02 0.02) = 0.000% HA THR 118 - HN SER 85 22.27 +/- 0.41 0.002% * 0.7330% (0.61 0.02 0.02) = 0.000% HD3 PRO 58 - HN SER 85 21.30 +/- 0.57 0.002% * 0.3360% (0.28 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 782 (1.36, 8.05, 111.48 ppm): 16 chemical-shift based assignments, quality = 0.998, support = 3.87, residual support = 20.7: QB ALA 84 - HN SER 85 2.57 +/- 0.08 99.696% * 95.9097% (1.00 3.87 20.74) = 99.999% kept HB3 LEU 80 - HN SER 85 6.97 +/- 0.56 0.283% * 0.2615% (0.53 0.02 0.02) = 0.001% HG LEU 98 - HN SER 85 14.42 +/- 0.35 0.003% * 0.4797% (0.97 0.02 0.02) = 0.000% HB3 PRO 93 - HN SER 85 14.54 +/- 0.40 0.003% * 0.4970% (1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HN SER 85 14.28 +/- 0.45 0.003% * 0.3798% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 85 15.65 +/- 0.58 0.002% * 0.3015% (0.61 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 85 14.58 +/- 1.02 0.003% * 0.1865% (0.38 0.02 0.02) = 0.000% HB2 LEU 31 - HN SER 85 15.00 +/- 0.49 0.003% * 0.1865% (0.38 0.02 0.02) = 0.000% HB VAL 42 - HN SER 85 18.01 +/- 0.41 0.001% * 0.1534% (0.31 0.02 0.02) = 0.000% HB2 LEU 63 - HN SER 85 21.12 +/- 0.52 0.000% * 0.3215% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN SER 85 19.58 +/- 0.80 0.001% * 0.1534% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 85 20.90 +/- 1.27 0.000% * 0.2043% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN SER 85 21.64 +/- 1.23 0.000% * 0.1239% (0.25 0.02 0.02) = 0.000% QB ALA 124 - HN SER 85 26.63 +/- 0.93 0.000% * 0.4457% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 85 24.27 +/- 0.59 0.000% * 0.2419% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN SER 85 26.31 +/- 0.94 0.000% * 0.1534% (0.31 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 783 (3.70, 7.58, 119.96 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 3.84, residual support = 17.5: O HA ALA 84 - HN ALA 84 2.80 +/- 0.03 99.876% * 96.7204% (0.49 3.84 17.51) = 99.999% kept HA VAL 75 - HN ALA 84 8.67 +/- 0.35 0.119% * 0.5442% (0.53 0.02 0.02) = 0.001% HB2 TRP 49 - HN ALA 84 17.78 +/- 0.43 0.002% * 0.7105% (0.69 0.02 0.02) = 0.000% HA2 GLY 109 - HN ALA 84 16.61 +/- 0.65 0.002% * 0.3193% (0.31 0.02 0.02) = 0.000% HA ILE 119 - HN ALA 84 21.56 +/- 0.30 0.000% * 0.7905% (0.76 0.02 0.02) = 0.000% HA THR 118 - HN ALA 84 21.99 +/- 0.32 0.000% * 0.6274% (0.61 0.02 0.02) = 0.000% HD3 PRO 58 - HN ALA 84 20.14 +/- 0.56 0.001% * 0.2876% (0.28 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 784 (1.66, 7.58, 119.96 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 5.33, residual support = 40.6: HB VAL 83 - HN ALA 84 3.11 +/- 0.28 99.927% * 97.8476% (0.99 5.33 40.56) = 100.000% kept HD2 LYS+ 74 - HN ALA 84 13.28 +/- 1.13 0.027% * 0.1524% (0.41 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 84 15.10 +/- 0.48 0.009% * 0.1950% (0.53 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 84 13.00 +/- 0.54 0.022% * 0.0649% (0.18 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 84 17.85 +/- 0.96 0.003% * 0.2692% (0.73 0.02 0.02) = 0.000% QB ALA 57 - HN ALA 84 15.75 +/- 0.75 0.007% * 0.0649% (0.18 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 84 21.90 +/- 0.71 0.001% * 0.3674% (0.99 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 84 22.77 +/- 1.07 0.001% * 0.3577% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 84 23.01 +/- 0.45 0.001% * 0.3507% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 84 22.42 +/- 0.63 0.001% * 0.0924% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 84 22.11 +/- 0.64 0.001% * 0.0572% (0.15 0.02 0.02) = 0.000% HB2 LEU 123 - HN ALA 84 27.65 +/- 0.54 0.000% * 0.1804% (0.49 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 2 structures by 0.08 A, kept. Peak 785 (1.36, 7.58, 119.96 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 4.11, residual support = 17.5: O QB ALA 84 - HN ALA 84 2.03 +/- 0.04 98.476% * 95.5047% (0.87 4.11 17.51) = 99.998% kept HB3 LEU 80 - HN ALA 84 4.34 +/- 0.62 1.515% * 0.1491% (0.28 0.02 0.02) = 0.002% HB3 LEU 73 - HN ALA 84 12.35 +/- 0.96 0.002% * 0.3469% (0.65 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 84 13.88 +/- 0.39 0.001% * 0.4809% (0.90 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 84 12.64 +/- 0.51 0.002% * 0.2610% (0.49 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 84 13.69 +/- 0.44 0.001% * 0.4098% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 84 15.86 +/- 0.50 0.000% * 0.4652% (0.87 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 84 13.32 +/- 0.49 0.001% * 0.0939% (0.18 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 84 16.47 +/- 0.44 0.000% * 0.3036% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 84 20.75 +/- 1.25 0.000% * 0.3684% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 84 19.62 +/- 1.23 0.000% * 0.2610% (0.49 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 84 19.66 +/- 0.57 0.000% * 0.2013% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 84 23.98 +/- 0.53 0.000% * 0.4098% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 84 24.34 +/- 0.99 0.000% * 0.3036% (0.57 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 84 25.76 +/- 1.01 0.000% * 0.3469% (0.65 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 84 24.01 +/- 2.29 0.000% * 0.0939% (0.18 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 786 (0.60, 7.58, 119.96 ppm): 6 chemical-shift based assignments, quality = 0.69, support = 5.89, residual support = 40.1: QG1 VAL 83 - HN ALA 84 4.00 +/- 0.20 81.985% * 93.4481% (0.69 5.96 40.56) = 98.828% kept QD2 LEU 80 - HN ALA 84 5.40 +/- 0.58 17.730% * 5.1212% (0.95 0.24 0.02) = 1.171% kept QD1 LEU 73 - HN ALA 84 10.61 +/- 0.56 0.241% * 0.2769% (0.61 0.02 0.02) = 0.001% QD1 LEU 63 - HN ALA 84 15.54 +/- 0.33 0.024% * 0.2769% (0.61 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 84 17.79 +/- 0.39 0.011% * 0.4214% (0.92 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 84 18.24 +/- 0.80 0.010% * 0.4555% (1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.08 A, kept. Peak 787 (0.07, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 6.13, residual support = 40.6: QG2 VAL 83 - HN ALA 84 3.50 +/- 0.54 92.613% * 99.2760% (0.76 6.13 40.56) = 99.984% kept QD1 ILE 89 - HN ALA 84 5.90 +/- 0.39 5.850% * 0.2064% (0.49 0.02 15.17) = 0.013% QG2 VAL 43 - HN ALA 84 7.38 +/- 0.31 1.306% * 0.0944% (0.22 0.02 0.02) = 0.001% QD2 LEU 31 - HN ALA 84 9.87 +/- 0.58 0.232% * 0.4231% (1.00 0.02 0.02) = 0.001% Distance limit 3.75 A violated in 0 structures by 0.06 A, kept. Peak 788 (4.00, 6.59, 123.60 ppm): 10 chemical-shift based assignments, quality = 0.755, support = 4.1, residual support = 21.7: HB2 SER 82 - HN VAL 83 3.26 +/- 0.10 99.770% * 97.0125% (0.75 4.10 21.71) = 99.999% kept HA ALA 88 - HN VAL 83 9.33 +/- 0.22 0.185% * 0.2678% (0.43 0.02 0.02) = 0.001% HA GLU- 29 - HN VAL 83 13.85 +/- 0.40 0.017% * 0.4637% (0.74 0.02 0.02) = 0.000% HA SER 48 - HN VAL 83 15.22 +/- 0.59 0.010% * 0.3788% (0.60 0.02 0.02) = 0.000% HA GLN 32 - HN VAL 83 16.12 +/- 0.67 0.007% * 0.2489% (0.40 0.02 0.02) = 0.000% HA VAL 18 - HN VAL 83 18.33 +/- 0.48 0.003% * 0.4689% (0.75 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 83 19.25 +/- 0.67 0.002% * 0.4242% (0.68 0.02 0.02) = 0.000% HD2 PRO 52 - HN VAL 83 18.12 +/- 0.53 0.004% * 0.1614% (0.26 0.02 0.02) = 0.000% HA VAL 70 - HN VAL 83 22.17 +/- 0.51 0.001% * 0.2869% (0.46 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 83 25.59 +/- 0.37 0.000% * 0.2869% (0.46 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 789 (3.82, 6.59, 123.60 ppm): 6 chemical-shift based assignments, quality = 0.458, support = 4.75, residual support = 86.9: O HA VAL 83 - HN VAL 83 2.78 +/- 0.02 99.993% * 97.7252% (0.46 4.75 86.90) = 100.000% kept HA GLN 30 - HN VAL 83 15.07 +/- 0.53 0.004% * 0.4118% (0.46 0.02 0.02) = 0.000% HB2 CYS 53 - HN VAL 83 17.61 +/- 0.73 0.002% * 0.6552% (0.73 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 83 19.30 +/- 0.56 0.001% * 0.3572% (0.40 0.02 0.02) = 0.000% HA GLU- 100 - HN VAL 83 20.92 +/- 0.54 0.001% * 0.3844% (0.43 0.02 0.02) = 0.000% HD2 PRO 58 - HN VAL 83 22.64 +/- 0.70 0.000% * 0.4663% (0.52 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 790 (1.66, 6.59, 123.60 ppm): 12 chemical-shift based assignments, quality = 0.748, support = 4.82, residual support = 86.9: O HB VAL 83 - HN VAL 83 2.49 +/- 0.40 99.987% * 97.6265% (0.75 4.82 86.90) = 100.000% kept HD2 LYS+ 74 - HN VAL 83 14.37 +/- 1.13 0.006% * 0.1681% (0.31 0.02 0.02) = 0.000% HG3 PRO 93 - HN VAL 83 17.49 +/- 0.47 0.001% * 0.2151% (0.40 0.02 0.02) = 0.000% QD LYS+ 102 - HN VAL 83 18.16 +/- 0.98 0.001% * 0.2968% (0.55 0.02 0.02) = 0.000% HB3 MET 92 - HN VAL 83 15.58 +/- 0.64 0.003% * 0.0716% (0.13 0.02 0.02) = 0.000% QD LYS+ 38 - HN VAL 83 21.41 +/- 0.78 0.000% * 0.4052% (0.75 0.02 0.02) = 0.000% QB ALA 57 - HN VAL 83 17.19 +/- 0.76 0.002% * 0.0716% (0.13 0.02 0.02) = 0.000% QD LYS+ 65 - HN VAL 83 23.60 +/- 1.23 0.000% * 0.3945% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN VAL 83 24.65 +/- 0.48 0.000% * 0.3867% (0.71 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN VAL 83 24.96 +/- 0.60 0.000% * 0.1019% (0.19 0.02 0.02) = 0.000% HB2 LEU 123 - HN VAL 83 29.14 +/- 0.53 0.000% * 0.1990% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN VAL 83 24.65 +/- 0.60 0.000% * 0.0631% (0.12 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.04 A, kept. Peak 791 (1.39, 6.59, 123.60 ppm): 13 chemical-shift based assignments, quality = 0.187, support = 0.0199, residual support = 0.0199: HB2 LEU 80 - HN VAL 83 3.34 +/- 0.68 99.792% * 2.8578% (0.19 0.02 0.02) = 99.429% kept HB3 LEU 73 - HN VAL 83 12.41 +/- 0.92 0.082% * 9.9416% (0.65 0.02 0.02) = 0.283% QB LEU 98 - HN VAL 83 14.04 +/- 0.31 0.034% * 7.8727% (0.52 0.02 0.02) = 0.094% HB3 LYS+ 74 - HN VAL 83 13.77 +/- 0.44 0.043% * 4.7118% (0.31 0.02 0.02) = 0.070% HB VAL 42 - HN VAL 83 17.39 +/- 0.50 0.010% * 10.5799% (0.70 0.02 0.02) = 0.037% HG3 LYS+ 33 - HN VAL 83 18.69 +/- 1.47 0.008% * 11.0607% (0.73 0.02 0.02) = 0.031% HG3 LYS+ 106 - HN VAL 83 17.53 +/- 0.49 0.009% * 7.4142% (0.49 0.02 0.02) = 0.024% HG3 LYS+ 102 - HN VAL 83 21.04 +/- 1.29 0.003% * 9.5730% (0.63 0.02 0.02) = 0.009% HB3 PRO 93 - HN VAL 83 16.20 +/- 0.38 0.015% * 1.7684% (0.12 0.02 0.02) = 0.009% QB ALA 12 - HN VAL 83 23.33 +/- 2.33 0.002% * 10.5799% (0.70 0.02 0.02) = 0.007% HG3 LYS+ 65 - HN VAL 83 25.27 +/- 1.09 0.001% * 10.5799% (0.70 0.02 0.02) = 0.003% HB2 LYS+ 112 - HN VAL 83 26.36 +/- 0.51 0.001% * 8.7588% (0.58 0.02 0.02) = 0.002% HD3 LYS+ 121 - HN VAL 83 25.09 +/- 1.66 0.001% * 4.3014% (0.28 0.02 0.02) = 0.002% Distance limit 3.67 A violated in 2 structures by 0.16 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 792 (0.61, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.744, support = 5.36, residual support = 86.4: QG1 VAL 83 - HN VAL 83 2.15 +/- 0.33 91.260% * 94.0124% (0.75 5.39 86.90) = 99.455% kept QD2 LEU 80 - HN VAL 83 4.41 +/- 0.84 8.677% * 5.4139% (0.31 0.75 0.02) = 0.545% QG2 ILE 89 - HN VAL 83 7.36 +/- 0.15 0.063% * 0.2136% (0.46 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 83 18.97 +/- 0.86 0.000% * 0.2278% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 83 19.48 +/- 0.35 0.000% * 0.1322% (0.28 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 793 (0.09, 6.59, 123.60 ppm): 3 chemical-shift based assignments, quality = 0.74, support = 5.25, residual support = 86.9: QG2 VAL 83 - HN VAL 83 3.48 +/- 0.52 98.576% * 99.3925% (0.74 5.25 86.90) = 99.995% kept QD1 ILE 89 - HN VAL 83 7.72 +/- 0.43 1.086% * 0.3730% (0.73 0.02 0.02) = 0.004% QD2 LEU 31 - HN VAL 83 9.37 +/- 0.69 0.338% * 0.2344% (0.46 0.02 0.02) = 0.001% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 794 (4.01, 8.64, 114.33 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 4.03, residual support = 33.5: O HB2 SER 82 - HN SER 82 2.06 +/- 0.06 99.990% * 96.6524% (0.87 4.03 33.53) = 100.000% kept HA ALA 88 - HN SER 82 9.98 +/- 0.28 0.008% * 0.1536% (0.28 0.02 0.02) = 0.000% HA GLU- 29 - HN SER 82 15.79 +/- 0.52 0.001% * 0.5226% (0.95 0.02 0.02) = 0.000% HA SER 48 - HN SER 82 14.59 +/- 0.64 0.001% * 0.2689% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HN SER 82 20.13 +/- 0.46 0.000% * 0.5100% (0.92 0.02 0.02) = 0.000% HA LYS+ 33 - HN SER 82 21.59 +/- 0.74 0.000% * 0.5512% (1.00 0.02 0.02) = 0.000% HA GLN 32 - HN SER 82 18.49 +/- 0.74 0.000% * 0.1378% (0.25 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 82 18.01 +/- 0.66 0.000% * 0.0748% (0.14 0.02 0.02) = 0.000% HA VAL 70 - HN SER 82 24.61 +/- 0.45 0.000% * 0.4955% (0.90 0.02 0.02) = 0.000% HA GLN 116 - HN SER 82 27.23 +/- 0.41 0.000% * 0.4955% (0.90 0.02 0.02) = 0.000% HB2 SER 37 - HN SER 82 25.54 +/- 1.02 0.000% * 0.1378% (0.25 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 795 (3.87, 8.64, 114.33 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 3.43, residual support = 33.5: O HB3 SER 82 - HN SER 82 3.08 +/- 0.12 99.929% * 95.8793% (0.69 3.43 33.53) = 99.999% kept HA ILE 89 - HN SER 82 10.53 +/- 0.21 0.064% * 0.8137% (1.00 0.02 0.02) = 0.001% HA GLN 30 - HN SER 82 17.23 +/- 0.58 0.003% * 0.1256% (0.15 0.02 0.02) = 0.000% HB3 SER 37 - HN SER 82 24.05 +/- 0.97 0.000% * 0.8137% (1.00 0.02 0.02) = 0.000% HB THR 39 - HN SER 82 24.01 +/- 0.56 0.000% * 0.7853% (0.97 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 82 19.04 +/- 0.71 0.002% * 0.1610% (0.20 0.02 0.02) = 0.000% HB THR 118 - HN SER 82 23.88 +/- 0.34 0.000% * 0.6516% (0.80 0.02 0.02) = 0.000% QB SER 13 - HN SER 82 26.46 +/- 2.42 0.000% * 0.7697% (0.95 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 796 (1.87, 8.64, 114.33 ppm): 13 chemical-shift based assignments, quality = 0.965, support = 4.33, residual support = 11.8: QB LYS+ 81 - HN SER 82 2.81 +/- 0.15 99.787% * 96.1701% (0.97 4.33 11.83) = 99.999% kept HB3 GLN 90 - HN SER 82 8.40 +/- 1.60 0.196% * 0.4253% (0.92 0.02 0.02) = 0.001% QB LYS+ 106 - HN SER 82 15.66 +/- 0.41 0.004% * 0.4516% (0.98 0.02 0.02) = 0.000% HB3 GLN 30 - HN SER 82 14.85 +/- 0.63 0.005% * 0.2424% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HN SER 82 15.49 +/- 0.65 0.004% * 0.1729% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - HN SER 82 18.35 +/- 0.76 0.001% * 0.3997% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN SER 82 19.03 +/- 0.55 0.001% * 0.3165% (0.69 0.02 0.02) = 0.000% HB ILE 56 - HN SER 82 20.36 +/- 0.58 0.001% * 0.3997% (0.87 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN SER 82 22.48 +/- 0.92 0.000% * 0.3346% (0.73 0.02 0.02) = 0.000% HB3 ASP- 105 - HN SER 82 22.90 +/- 0.42 0.000% * 0.3521% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN SER 82 25.98 +/- 0.65 0.000% * 0.3346% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN SER 82 30.81 +/- 0.61 0.000% * 0.2981% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN SER 82 26.20 +/- 0.74 0.000% * 0.1026% (0.22 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 798 (0.61, 8.64, 114.33 ppm): 7 chemical-shift based assignments, quality = 0.931, support = 4.33, residual support = 20.5: QG1 VAL 83 - HN SER 82 4.18 +/- 0.41 76.427% * 81.8383% (0.95 4.51 21.71) = 94.261% kept QD2 LEU 80 - HN SER 82 5.49 +/- 0.83 22.127% * 17.2026% (0.69 1.31 0.02) = 5.736% kept QG2 ILE 89 - HN SER 82 8.14 +/- 0.19 1.316% * 0.1308% (0.34 0.02 0.02) = 0.003% QD1 LEU 73 - HN SER 82 12.35 +/- 0.63 0.110% * 0.1183% (0.31 0.02 0.02) = 0.000% QD1 LEU 104 - HN SER 82 21.07 +/- 0.84 0.005% * 0.3438% (0.90 0.02 0.02) = 0.000% QD2 LEU 115 - HN SER 82 20.70 +/- 0.42 0.005% * 0.2480% (0.65 0.02 0.02) = 0.000% QD1 LEU 63 - HN SER 82 18.40 +/- 0.35 0.010% * 0.1183% (0.31 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.01 A, kept. Peak 799 (1.87, 7.29, 121.74 ppm): 13 chemical-shift based assignments, quality = 0.965, support = 5.22, residual support = 100.3: O QB LYS+ 81 - HN LYS+ 81 2.54 +/- 0.14 99.872% * 96.8048% (0.97 5.22 100.26) = 100.000% kept HB3 GLN 90 - HN LYS+ 81 8.44 +/- 1.71 0.118% * 0.3548% (0.92 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 81 16.10 +/- 0.44 0.002% * 0.3768% (0.98 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 81 14.80 +/- 0.64 0.003% * 0.2022% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 81 14.77 +/- 0.82 0.003% * 0.1443% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 81 18.49 +/- 0.76 0.001% * 0.3334% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 81 19.18 +/- 0.60 0.001% * 0.3334% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 81 20.21 +/- 0.58 0.000% * 0.2640% (0.69 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 81 20.59 +/- 0.94 0.000% * 0.2791% (0.73 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 81 23.21 +/- 0.47 0.000% * 0.2938% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 81 26.86 +/- 0.55 0.000% * 0.2791% (0.73 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 81 24.76 +/- 0.87 0.000% * 0.0856% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 81 30.30 +/- 0.53 0.000% * 0.2487% (0.65 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 800 (1.55, 7.29, 121.74 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.05, residual support = 100.3: QG LYS+ 81 - HN LYS+ 81 2.09 +/- 0.26 99.998% * 98.7975% (0.97 5.05 100.26) = 100.000% kept HD3 LYS+ 74 - HN LYS+ 81 14.53 +/- 0.84 0.001% * 0.1384% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 106 - HN LYS+ 81 19.82 +/- 0.84 0.000% * 0.3745% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 81 20.53 +/- 0.76 0.000% * 0.3838% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LYS+ 81 22.72 +/- 0.63 0.000% * 0.1252% (0.31 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 81 24.11 +/- 0.45 0.000% * 0.0903% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN LYS+ 81 27.29 +/- 0.94 0.000% * 0.0903% (0.22 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.385, support = 4.98, residual support = 32.5: QD2 LEU 80 - HN LYS+ 81 4.97 +/- 0.76 34.630% * 73.8288% (0.53 4.80 32.52) = 62.178% kept QD1 LEU 80 - HN LYS+ 81 4.32 +/- 0.55 65.154% * 23.8680% (0.15 5.29 32.52) = 37.820% kept QD1 LEU 73 - HN LYS+ 81 12.29 +/- 0.58 0.104% * 0.5248% (0.90 0.02 0.02) = 0.001% QG2 VAL 41 - HN LYS+ 81 14.56 +/- 0.59 0.038% * 0.1627% (0.28 0.02 0.02) = 0.000% QD1 LEU 63 - HN LYS+ 81 17.93 +/- 0.36 0.011% * 0.5248% (0.90 0.02 0.02) = 0.000% QD2 LEU 98 - HN LYS+ 81 13.81 +/- 0.31 0.050% * 0.0903% (0.15 0.02 0.02) = 0.000% QD2 LEU 63 - HN LYS+ 81 20.09 +/- 0.54 0.005% * 0.4887% (0.84 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 81 20.03 +/- 0.44 0.005% * 0.3313% (0.57 0.02 0.02) = 0.000% QD1 LEU 104 - HN LYS+ 81 21.57 +/- 0.80 0.004% * 0.1806% (0.31 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.03 A, kept. Peak 802 (2.91, 8.02, 121.50 ppm): 7 chemical-shift based assignments, quality = 0.567, support = 3.4, residual support = 12.4: HB2 ASP- 78 - HN GLU- 79 3.22 +/- 0.40 44.244% * 69.7544% (0.60 4.12 17.06) = 65.221% kept HB2 ASP- 76 - HN GLU- 79 3.07 +/- 0.49 55.734% * 29.5284% (0.51 2.05 3.78) = 34.779% kept HB2 ASP- 86 - HN GLU- 79 12.07 +/- 0.30 0.016% * 0.0467% (0.08 0.02 0.02) = 0.000% HB2 ASN 28 - HN GLU- 79 15.01 +/- 0.33 0.004% * 0.1420% (0.25 0.02 0.02) = 0.000% QE LYS+ 33 - HN GLU- 79 19.15 +/- 1.32 0.001% * 0.1817% (0.32 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 79 20.26 +/- 1.47 0.001% * 0.0960% (0.17 0.02 0.02) = 0.000% HB2 ASN 69 - HN GLU- 79 27.55 +/- 0.50 0.000% * 0.2508% (0.44 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 804 (2.34, 8.02, 121.50 ppm): 7 chemical-shift based assignments, quality = 0.0941, support = 4.18, residual support = 55.3: O HB2 GLU- 79 - HN GLU- 79 2.54 +/- 0.17 99.991% * 92.4977% (0.09 4.18 55.34) = 100.000% kept HG2 PRO 52 - HN GLU- 79 13.35 +/- 0.44 0.005% * 1.2867% (0.27 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 79 14.93 +/- 0.39 0.003% * 1.8566% (0.39 0.02 0.02) = 0.000% HB2 PRO 58 - HN GLU- 79 21.25 +/- 0.67 0.000% * 2.2981% (0.49 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLU- 79 20.86 +/- 0.40 0.000% * 0.9790% (0.21 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLU- 79 25.31 +/- 0.40 0.000% * 0.6390% (0.14 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLU- 79 26.66 +/- 0.44 0.000% * 0.4428% (0.09 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 805 (2.15, 8.02, 121.50 ppm): 6 chemical-shift based assignments, quality = 0.588, support = 3.98, residual support = 55.3: O HB3 GLU- 79 - HN GLU- 79 3.13 +/- 0.24 99.751% * 98.2505% (0.59 3.98 55.34) = 99.999% kept HB2 GLN 90 - HN GLU- 79 9.26 +/- 1.79 0.235% * 0.3910% (0.47 0.02 0.02) = 0.001% HB3 GLU- 29 - HN GLU- 79 16.35 +/- 0.65 0.006% * 0.4722% (0.56 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 79 15.35 +/- 0.49 0.008% * 0.2896% (0.35 0.02 0.02) = 0.000% QB GLU- 36 - HN GLU- 79 22.21 +/- 0.49 0.001% * 0.5070% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 79 27.83 +/- 0.34 0.000% * 0.0896% (0.11 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.07 A, kept. Peak 819 (2.79, 8.52, 119.25 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 3.95, residual support = 37.8: O HB3 ASP- 78 - HN ASP- 78 2.41 +/- 0.40 99.737% * 97.1542% (0.49 3.95 37.83) = 99.997% kept QB CYS 50 - HN ASP- 78 7.56 +/- 0.44 0.171% * 0.9757% (0.97 0.02 0.02) = 0.002% QE LYS+ 74 - HN ASP- 78 8.58 +/- 1.06 0.090% * 0.9910% (0.98 0.02 0.02) = 0.001% HB2 PHE 72 - HN ASP- 78 16.51 +/- 0.61 0.002% * 0.2251% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ASP- 78 28.08 +/- 0.44 0.000% * 0.6540% (0.65 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 820 (2.91, 8.52, 119.25 ppm): 7 chemical-shift based assignments, quality = 0.95, support = 5.08, residual support = 30.9: O HB2 ASP- 78 - HN ASP- 78 2.66 +/- 0.31 76.759% * 52.7713% (0.98 5.04 37.83) = 78.844% kept HB2 ASP- 76 - HN ASP- 78 3.46 +/- 0.62 23.232% * 46.7847% (0.84 5.24 5.11) = 21.156% kept HB2 ASP- 86 - HN ASP- 78 13.16 +/- 0.39 0.006% * 0.0289% (0.14 0.02 0.02) = 0.000% HB2 ASN 28 - HN ASP- 78 17.12 +/- 0.37 0.001% * 0.0879% (0.41 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 78 20.37 +/- 1.28 0.000% * 0.1125% (0.53 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 78 19.62 +/- 1.29 0.001% * 0.0594% (0.28 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 78 27.85 +/- 0.44 0.000% * 0.1552% (0.73 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 821 (3.59, 8.52, 119.25 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.75, residual support = 29.2: O HA THR 77 - HN ASP- 78 3.49 +/- 0.05 99.860% * 99.6722% (0.92 4.75 29.19) = 100.000% kept HB2 TRP 27 - HN ASP- 78 11.68 +/- 0.37 0.073% * 0.1133% (0.25 0.02 0.02) = 0.000% HD2 PRO 93 - HN ASP- 78 12.08 +/- 0.71 0.064% * 0.1133% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HN ASP- 78 18.75 +/- 0.51 0.004% * 0.1012% (0.22 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 822 (5.01, 8.52, 119.25 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.07, residual support = 5.11: HA ASP- 76 - HN ASP- 78 3.67 +/- 0.14 99.999% * 99.7176% (0.95 3.07 5.11) = 100.000% kept HA LEU 67 - HN ASP- 78 24.92 +/- 0.77 0.001% * 0.2824% (0.41 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 823 (3.58, 9.27, 119.07 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.0, residual support = 37.7: O HA THR 77 - HN THR 77 2.79 +/- 0.03 99.927% * 99.4262% (0.98 4.00 37.68) = 100.000% kept HD2 PRO 93 - HN THR 77 10.08 +/- 0.53 0.048% * 0.2869% (0.57 0.02 0.02) = 0.000% HB2 TRP 27 - HN THR 77 11.23 +/- 0.40 0.024% * 0.2869% (0.57 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 824 (2.90, 9.27, 119.07 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 4.15, residual support = 14.2: HB2 ASP- 76 - HN THR 77 4.19 +/- 0.33 77.024% * 64.2404% (1.00 4.32 11.71) = 85.940% kept HB2 ASP- 78 - HN THR 77 5.18 +/- 0.40 22.942% * 35.2868% (0.76 3.10 29.19) = 14.060% kept HB2 ASN 28 - HN THR 77 16.72 +/- 0.41 0.020% * 0.0522% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HN THR 77 19.36 +/- 1.12 0.009% * 0.0743% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN THR 77 25.78 +/- 0.43 0.002% * 0.2874% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HN THR 77 22.01 +/- 0.72 0.004% * 0.0589% (0.20 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 825 (2.24, 9.27, 119.07 ppm): 11 chemical-shift based assignments, quality = 0.56, support = 3.6, residual support = 11.6: HB3 ASP- 76 - HN THR 77 4.02 +/- 0.39 85.061% * 89.7506% (0.57 3.64 11.71) = 98.994% kept QG GLN 90 - HN THR 77 6.59 +/- 2.02 12.490% * 6.0758% (0.34 0.41 0.02) = 0.984% HG3 MET 92 - HN THR 77 10.43 +/- 1.58 1.775% * 0.8716% (1.00 0.02 0.02) = 0.020% HB2 ASP- 44 - HN THR 77 9.43 +/- 0.39 0.579% * 0.1725% (0.20 0.02 0.02) = 0.001% HB2 GLU- 29 - HN THR 77 16.89 +/- 0.94 0.019% * 0.8543% (0.98 0.02 0.02) = 0.000% HB3 PHE 72 - HN THR 77 14.81 +/- 0.84 0.039% * 0.2423% (0.28 0.02 0.02) = 0.000% HG12 ILE 119 - HN THR 77 17.66 +/- 0.47 0.013% * 0.5987% (0.69 0.02 0.02) = 0.000% HB2 ASP- 105 - HN THR 77 19.17 +/- 0.40 0.008% * 0.6979% (0.80 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 77 19.20 +/- 1.65 0.009% * 0.1940% (0.22 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 77 20.01 +/- 1.01 0.006% * 0.1180% (0.14 0.02 0.02) = 0.000% HG2 GLU- 100 - HN THR 77 25.84 +/- 0.67 0.001% * 0.4243% (0.49 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.04 A, kept. Peak 826 (1.32, 9.27, 119.07 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 37.7: QG2 THR 77 - HN THR 77 2.07 +/- 0.16 99.853% * 96.0721% (0.61 4.00 37.68) = 100.000% kept HB3 LEU 80 - HN THR 77 6.87 +/- 0.95 0.124% * 0.3253% (0.41 0.02 0.02) = 0.000% QB ALA 88 - HN THR 77 11.15 +/- 0.43 0.005% * 0.7486% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HN THR 77 8.86 +/- 0.58 0.018% * 0.1762% (0.22 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 77 17.16 +/- 0.42 0.000% * 0.4480% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 77 17.75 +/- 0.53 0.000% * 0.5119% (0.65 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 77 16.38 +/- 0.56 0.000% * 0.2443% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 77 24.13 +/- 0.48 0.000% * 0.7097% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 77 26.41 +/- 0.58 0.000% * 0.7637% (0.97 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 827 (0.38, 9.27, 119.07 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 1.22, residual support = 2.44: QB ALA 47 - HN THR 77 4.30 +/- 0.16 99.627% * 97.1203% (0.90 1.22 2.44) = 99.995% kept QG1 VAL 42 - HN THR 77 11.68 +/- 0.31 0.256% * 1.4196% (0.80 0.02 0.02) = 0.004% QB ALA 64 - HN THR 77 13.64 +/- 0.33 0.099% * 0.6654% (0.38 0.02 0.02) = 0.001% HG2 LYS+ 112 - HN THR 77 18.28 +/- 1.29 0.018% * 0.7948% (0.45 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.17 A, kept. Peak 828 (3.72, 8.53, 128.95 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.14, residual support = 83.0: O HA VAL 75 - HN VAL 75 2.93 +/- 0.01 99.941% * 99.3916% (0.97 5.14 82.96) = 100.000% kept HD3 PRO 58 - HN VAL 75 12.82 +/- 0.66 0.015% * 0.3926% (0.98 0.02 0.02) = 0.000% HA ALA 61 - HN VAL 75 10.80 +/- 0.53 0.042% * 0.1366% (0.34 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 75 18.62 +/- 0.76 0.002% * 0.0793% (0.20 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 829 (2.28, 8.53, 128.95 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 0.749, residual support = 0.749: HB2 ASP- 44 - HN VAL 75 4.59 +/- 0.31 95.997% * 87.0932% (0.87 0.75 0.75) = 99.911% kept HB3 PHE 72 - HN VAL 75 8.98 +/- 0.80 2.038% * 2.0462% (0.76 0.02 0.02) = 0.050% QG GLN 90 - HN VAL 75 10.02 +/- 1.50 1.388% * 1.8392% (0.69 0.02 0.02) = 0.031% QG GLU- 14 - HN VAL 75 14.75 +/- 1.63 0.126% * 2.2364% (0.84 0.02 0.02) = 0.003% QG GLU- 15 - HN VAL 75 14.88 +/- 1.04 0.097% * 2.5328% (0.95 0.02 0.02) = 0.003% HG12 ILE 119 - HN VAL 75 14.19 +/- 0.48 0.117% * 0.9133% (0.34 0.02 0.02) = 0.001% HG2 MET 92 - HN VAL 75 13.17 +/- 1.14 0.216% * 0.4689% (0.18 0.02 0.02) = 0.001% QB MET 11 - HN VAL 75 22.55 +/- 2.73 0.011% * 2.4012% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN VAL 75 21.07 +/- 0.53 0.011% * 0.4689% (0.18 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 2 structures by 0.27 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 = 0.21, support = 4.3, residual support = 27.2: HB3 LYS+ 74 - HN VAL 75 4.19 +/- 0.15 89.596% * 45.3511% (0.20 4.38 27.86) = 97.720% kept HG LEU 73 - HN VAL 75 8.03 +/- 0.25 1.886% * 46.9727% (0.76 1.17 0.24) = 2.131% kept HG LEU 80 - HN VAL 75 7.27 +/- 0.92 4.382% * 0.9081% (0.87 0.02 0.17) = 0.096% HB2 LEU 80 - HN VAL 75 7.98 +/- 0.95 2.652% * 0.3571% (0.34 0.02 0.17) = 0.023% QB ALA 61 - HN VAL 75 9.73 +/- 0.53 0.606% * 1.0261% (0.98 0.02 0.02) = 0.015% HG12 ILE 19 - HN VAL 75 10.38 +/- 0.28 0.392% * 0.8000% (0.76 0.02 0.02) = 0.008% QB ALA 110 - HN VAL 75 11.39 +/- 0.44 0.237% * 0.8744% (0.84 0.02 0.02) = 0.005% HB3 LEU 67 - HN VAL 75 15.42 +/- 0.81 0.038% * 1.0445% (1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HN VAL 75 15.96 +/- 0.71 0.031% * 0.9664% (0.92 0.02 0.02) = 0.001% HB3 LEU 115 - HN VAL 75 13.57 +/- 0.38 0.080% * 0.2911% (0.28 0.02 0.02) = 0.001% HG LEU 40 - HN VAL 75 14.69 +/- 1.14 0.055% * 0.2911% (0.28 0.02 0.02) = 0.000% HG LEU 67 - HN VAL 75 16.35 +/- 0.88 0.027% * 0.2072% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN VAL 75 20.23 +/- 0.74 0.007% * 0.6772% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 75 19.86 +/- 1.51 0.009% * 0.2331% (0.22 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.04 A, kept. Peak 831 (1.26, 8.53, 128.95 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 5.65, residual support = 27.9: HG2 LYS+ 74 - HN VAL 75 2.83 +/- 0.64 99.164% * 95.1981% (0.45 5.65 27.86) = 99.995% kept QG2 ILE 56 - HN VAL 75 7.94 +/- 0.36 0.515% * 0.6518% (0.87 0.02 0.02) = 0.004% HG13 ILE 19 - HN VAL 75 10.45 +/- 0.36 0.077% * 0.5161% (0.69 0.02 0.02) = 0.000% QB ALA 91 - HN VAL 75 11.49 +/- 0.25 0.046% * 0.7252% (0.97 0.02 0.02) = 0.000% QB ALA 34 - HN VAL 75 11.14 +/- 0.39 0.051% * 0.5161% (0.69 0.02 0.02) = 0.000% QG2 THR 23 - HN VAL 75 10.17 +/- 0.32 0.099% * 0.2563% (0.34 0.02 0.02) = 0.000% HG LEU 71 - HN VAL 75 12.91 +/- 1.22 0.034% * 0.3089% (0.41 0.02 0.02) = 0.000% QG2 THR 39 - HN VAL 75 14.59 +/- 0.41 0.010% * 0.7252% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN VAL 75 18.65 +/- 0.79 0.003% * 0.3657% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN VAL 75 21.43 +/- 0.74 0.001% * 0.7365% (0.98 0.02 0.02) = 0.000% Distance limit 4.23 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 = 4.52, residual support = 78.3: O HB VAL 75 - HN VAL 75 2.86 +/- 0.49 88.634% * 57.5016% (0.95 4.37 82.96) = 91.520% kept HG3 LYS+ 74 - HN VAL 75 4.24 +/- 0.38 11.285% * 41.8454% (0.49 6.18 27.86) = 8.480% kept QD2 LEU 40 - HN VAL 75 12.05 +/- 0.51 0.023% * 0.2127% (0.76 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 75 12.18 +/- 0.92 0.022% * 0.2021% (0.73 0.02 0.02) = 0.000% QG2 ILE 103 - HN VAL 75 13.33 +/- 0.33 0.013% * 0.1688% (0.61 0.02 0.02) = 0.000% QD1 ILE 119 - HN VAL 75 11.97 +/- 0.38 0.023% * 0.0694% (0.25 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.07 A, kept. Peak 833 (0.76, 8.53, 128.95 ppm): 9 chemical-shift based assignments, quality = 0.65, support = 0.568, residual support = 1.53: QG2 THR 46 - HN VAL 75 4.10 +/- 0.34 81.577% * 20.6029% (0.69 0.36 1.94) = 76.622% kept QD2 LEU 73 - HN VAL 75 6.52 +/- 0.66 7.181% * 54.8232% (0.41 1.58 0.24) = 17.948% kept QG1 VAL 43 - HN VAL 75 6.49 +/- 0.28 5.853% * 19.2994% (0.97 0.24 0.02) = 5.150% kept QG2 VAL 18 - HN VAL 75 7.11 +/- 0.63 3.453% * 1.3509% (0.80 0.02 0.02) = 0.213% QD1 ILE 19 - HN VAL 75 8.46 +/- 0.48 1.130% * 0.5755% (0.34 0.02 0.02) = 0.030% QG1 VAL 41 - HN VAL 75 10.61 +/- 0.60 0.303% * 1.6834% (1.00 0.02 0.02) = 0.023% HG LEU 31 - HN VAL 75 10.84 +/- 0.39 0.258% * 0.9552% (0.57 0.02 0.02) = 0.011% QD1 ILE 56 - HN VAL 75 11.13 +/- 0.31 0.217% * 0.3339% (0.20 0.02 0.02) = 0.003% QD2 LEU 104 - HN VAL 75 15.81 +/- 0.54 0.026% * 0.3756% (0.22 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.02 A, kept. Peak 834 (0.45, 8.53, 128.95 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.14, residual support = 83.0: QG1 VAL 75 - HN VAL 75 3.14 +/- 0.75 99.954% * 99.6791% (0.92 5.14 82.96) = 100.000% kept QD1 LEU 115 - HN VAL 75 12.77 +/- 1.05 0.046% * 0.3209% (0.76 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 835 (0.11, 8.53, 128.95 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 4.93, residual support = 83.0: QG2 VAL 75 - HN VAL 75 3.31 +/- 0.18 97.986% * 99.5107% (0.49 4.93 82.96) = 99.996% kept QD1 ILE 89 - HN VAL 75 6.52 +/- 0.31 1.749% * 0.2066% (0.25 0.02 0.02) = 0.004% QG2 VAL 42 - HN VAL 75 9.33 +/- 0.90 0.265% * 0.2827% (0.34 0.02 0.02) = 0.001% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 836 (1.41, 8.48, 121.30 ppm): 14 chemical-shift based assignments, quality = 0.674, support = 4.26, residual support = 170.5: O HB3 LYS+ 74 - HN LYS+ 74 2.71 +/- 0.19 76.147% * 81.5742% (0.71 4.20 178.18) = 94.420% kept HB3 LEU 73 - HN LYS+ 74 3.42 +/- 0.38 22.921% * 16.0079% (0.11 5.33 39.69) = 5.577% kept HG12 ILE 19 - HN LYS+ 74 6.07 +/- 0.25 0.647% * 0.2362% (0.43 0.02 8.58) = 0.002% HG LEU 80 - HN LYS+ 74 8.77 +/- 0.79 0.079% * 0.1895% (0.34 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 74 10.00 +/- 0.80 0.034% * 0.3757% (0.68 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 74 8.63 +/- 0.50 0.076% * 0.0771% (0.14 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 74 9.39 +/- 0.70 0.048% * 0.1202% (0.22 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 74 11.44 +/- 0.51 0.015% * 0.3377% (0.61 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 74 15.13 +/- 2.06 0.005% * 0.2362% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 74 12.09 +/- 0.77 0.011% * 0.0971% (0.18 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 74 14.25 +/- 0.48 0.004% * 0.2048% (0.37 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 74 13.05 +/- 0.92 0.007% * 0.0771% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 74 13.09 +/- 1.15 0.007% * 0.0771% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 74 20.54 +/- 1.78 0.000% * 0.3893% (0.71 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 837 (0.80, 8.48, 121.30 ppm): 5 chemical-shift based assignments, quality = 0.197, support = 5.62, residual support = 39.7: QD2 LEU 73 - HN LYS+ 74 4.05 +/- 0.30 99.101% * 97.1905% (0.20 5.62 39.69) = 99.997% kept HG LEU 31 - HN LYS+ 74 9.34 +/- 0.38 0.775% * 0.2179% (0.12 0.02 0.02) = 0.002% QD1 ILE 56 - HN LYS+ 74 13.03 +/- 0.41 0.097% * 0.6545% (0.37 0.02 0.02) = 0.001% QD2 LEU 123 - HN LYS+ 74 16.85 +/- 0.65 0.021% * 0.7043% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LYS+ 74 20.60 +/- 0.59 0.006% * 1.2329% (0.70 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 6 structures by 0.41 A, kept. Peak 838 (1.70, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.636, support = 5.5, residual support = 39.7: HB2 LEU 73 - HN LYS+ 74 3.15 +/- 0.44 99.914% * 97.8834% (0.64 5.50 39.69) = 100.000% kept QG1 ILE 56 - HN LYS+ 74 12.47 +/- 0.45 0.036% * 0.2249% (0.40 0.02 0.02) = 0.000% QD LYS+ 106 - HN LYS+ 74 15.53 +/- 0.77 0.010% * 0.3937% (0.70 0.02 0.02) = 0.000% QD LYS+ 99 - HN LYS+ 74 16.09 +/- 0.38 0.008% * 0.3963% (0.71 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 74 16.29 +/- 0.76 0.007% * 0.3035% (0.54 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 74 14.99 +/- 0.59 0.012% * 0.1355% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LYS+ 74 16.24 +/- 0.82 0.007% * 0.1781% (0.32 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 74 18.34 +/- 0.80 0.004% * 0.0786% (0.14 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 74 22.90 +/- 0.44 0.001% * 0.2569% (0.46 0.02 0.02) = 0.000% HB2 LEU 123 - HN LYS+ 74 20.91 +/- 0.44 0.002% * 0.1491% (0.27 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 839 (1.82, 8.48, 121.30 ppm): 9 chemical-shift based assignments, quality = 0.542, support = 0.0195, residual support = 0.0195: HB VAL 41 - HN LYS+ 74 9.91 +/- 0.31 33.308% * 15.4986% (0.71 0.02 0.02) = 51.490% kept HB2 LEU 71 - HN LYS+ 74 9.38 +/- 0.50 46.421% * 5.8297% (0.27 0.02 0.02) = 26.993% kept QB LYS+ 66 - HN LYS+ 74 14.19 +/- 0.42 3.919% * 14.9905% (0.68 0.02 0.02) = 5.860% kept HG12 ILE 103 - HN LYS+ 74 14.38 +/- 0.50 3.633% * 14.6936% (0.67 0.02 0.02) = 5.325% kept QB LYS+ 65 - HN LYS+ 74 12.73 +/- 0.62 7.668% * 6.3858% (0.29 0.02 0.02) = 4.884% kept HG2 PRO 93 - HN LYS+ 74 15.32 +/- 0.55 2.480% * 11.8708% (0.54 0.02 0.02) = 2.936% kept QB LYS+ 102 - HN LYS+ 74 17.19 +/- 0.43 1.226% * 8.1723% (0.37 0.02 0.02) = 0.999% HB3 PRO 52 - HN LYS+ 74 18.61 +/- 0.55 0.764% * 11.2793% (0.51 0.02 0.02) = 0.860% HG LEU 123 - HN LYS+ 74 19.56 +/- 0.79 0.581% * 11.2793% (0.51 0.02 0.02) = 0.653% Distance limit 4.37 A violated in 20 structures by 3.89 A, eliminated. Peak unassigned. Peak 840 (2.28, 8.95, 120.59 ppm): 9 chemical-shift based assignments, quality = 0.774, support = 4.79, residual support = 35.7: HB3 PHE 72 - HN LEU 73 3.72 +/- 0.50 81.043% * 68.5679% (0.76 5.08 38.59) = 90.985% kept HB2 ASP- 44 - HN LEU 73 4.94 +/- 0.43 18.348% * 29.9982% (0.87 1.96 6.73) = 9.012% kept QG GLU- 15 - HN LEU 73 10.20 +/- 1.32 0.322% * 0.3344% (0.95 0.02 0.02) = 0.002% QG GLU- 14 - HN LEU 73 11.86 +/- 1.49 0.137% * 0.2953% (0.84 0.02 0.02) = 0.001% HG12 ILE 119 - HN LEU 73 11.81 +/- 0.56 0.095% * 0.1206% (0.34 0.02 0.02) = 0.000% QG GLN 90 - HN LEU 73 14.77 +/- 0.97 0.025% * 0.2428% (0.69 0.02 0.02) = 0.000% QB MET 11 - HN LEU 73 18.81 +/- 2.28 0.008% * 0.3170% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 73 16.27 +/- 0.70 0.014% * 0.0619% (0.18 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 73 17.68 +/- 0.65 0.009% * 0.0619% (0.18 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 841 (1.69, 8.95, 120.59 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 6.07, residual support = 163.4: O HB2 LEU 73 - HN LEU 73 3.45 +/- 0.36 99.664% * 97.9798% (0.99 6.07 163.44) = 99.999% kept QD LYS+ 99 - HN LEU 73 12.23 +/- 0.38 0.059% * 0.2826% (0.87 0.02 0.02) = 0.000% QD LYS+ 106 - HN LEU 73 13.09 +/- 0.64 0.040% * 0.2922% (0.90 0.02 0.02) = 0.000% QG1 ILE 56 - HN LEU 73 11.37 +/- 0.46 0.097% * 0.0812% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LEU 73 12.03 +/- 0.82 0.073% * 0.0571% (0.18 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 73 15.16 +/- 0.49 0.017% * 0.2238% (0.69 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 73 16.39 +/- 0.41 0.010% * 0.3229% (0.99 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 73 15.38 +/- 0.82 0.016% * 0.1586% (0.49 0.02 0.02) = 0.000% HB2 LEU 123 - HN LEU 73 17.06 +/- 0.36 0.008% * 0.2366% (0.73 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 73 15.59 +/- 0.28 0.013% * 0.0571% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 73 21.20 +/- 0.44 0.002% * 0.3082% (0.95 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.07 A, kept. Peak 842 (1.40, 8.95, 120.59 ppm): 15 chemical-shift based assignments, quality = 0.438, support = 5.6, residual support = 133.4: O HB3 LEU 73 - HN LEU 73 3.41 +/- 0.49 74.209% * 34.5999% (0.41 6.08 163.44) = 80.563% kept HB VAL 42 - HN LEU 73 4.37 +/- 0.48 20.695% * 24.7964% (0.49 3.68 2.26) = 16.101% kept HB3 LYS+ 74 - HN LEU 73 6.15 +/- 0.31 2.725% * 38.9146% (0.87 3.24 39.69) = 3.328% kept HG12 ILE 19 - HN LEU 73 7.08 +/- 0.63 1.645% * 0.0770% (0.28 0.02 4.28) = 0.004% QB LEU 98 - HN LEU 73 8.33 +/- 0.59 0.411% * 0.2762% (1.00 0.02 0.02) = 0.004% HG3 LYS+ 33 - HN LEU 73 11.06 +/- 0.44 0.082% * 0.1567% (0.57 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 73 12.40 +/- 0.77 0.042% * 0.1902% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 73 11.94 +/- 0.88 0.052% * 0.1348% (0.49 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 73 11.69 +/- 0.89 0.068% * 0.0548% (0.20 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 73 15.40 +/- 1.83 0.014% * 0.2556% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 73 16.63 +/- 1.90 0.009% * 0.2312% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 73 13.64 +/- 0.41 0.021% * 0.0616% (0.22 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 73 13.88 +/- 0.44 0.019% * 0.0616% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 73 16.76 +/- 0.86 0.006% * 0.1039% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 73 19.90 +/- 0.41 0.002% * 0.0854% (0.31 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.03 A, kept. Peak 843 (0.78, 8.95, 120.59 ppm): 7 chemical-shift based assignments, quality = 0.969, support = 7.73, residual support = 160.6: QD2 LEU 73 - HN LEU 73 2.36 +/- 0.64 89.442% * 82.2799% (0.98 7.80 163.44) = 98.151% kept QG1 VAL 43 - HN LEU 73 4.07 +/- 0.33 8.091% * 17.1146% (0.38 4.24 8.33) = 1.847% kept QG2 VAL 18 - HN LEU 73 5.27 +/- 0.58 1.782% * 0.0426% (0.20 0.02 0.02) = 0.001% QG1 VAL 41 - HN LEU 73 6.00 +/- 0.52 0.590% * 0.1219% (0.57 0.02 0.94) = 0.001% HG LEU 31 - HN LEU 73 9.01 +/- 0.72 0.081% * 0.2149% (1.00 0.02 3.23) = 0.000% QD1 ILE 56 - HN LEU 73 11.85 +/- 0.46 0.012% * 0.1724% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 73 16.55 +/- 0.64 0.002% * 0.0537% (0.25 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 844 (0.57, 8.95, 120.59 ppm): 8 chemical-shift based assignments, quality = 0.577, support = 4.75, residual support = 117.5: QD1 LEU 73 - HN LEU 73 4.11 +/- 0.29 36.432% * 78.9160% (0.57 6.07 163.44) = 71.737% kept QG2 VAL 41 - HN LEU 73 3.80 +/- 0.41 57.223% * 19.7700% (0.61 1.42 0.94) = 28.227% kept QD2 LEU 98 - HN LEU 73 6.11 +/- 0.43 3.704% * 0.1889% (0.41 0.02 0.02) = 0.017% QD1 LEU 63 - HN LEU 73 6.99 +/- 0.36 1.550% * 0.2601% (0.57 0.02 0.02) = 0.010% QD2 LEU 63 - HN LEU 73 8.34 +/- 0.66 0.553% * 0.4594% (1.00 0.02 0.02) = 0.006% QD1 LEU 80 - HN LEU 73 10.22 +/- 1.22 0.211% * 0.1889% (0.41 0.02 0.02) = 0.001% QD2 LEU 80 - HN LEU 73 9.60 +/- 0.89 0.254% * 0.1023% (0.22 0.02 0.02) = 0.001% QD2 LEU 115 - HN LEU 73 11.82 +/- 0.60 0.073% * 0.1146% (0.25 0.02 0.02) = 0.000% Distance limit 4.12 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 = 0.534, support = 1.7, residual support = 1.7: QG1 VAL 42 - HN LEU 73 4.27 +/- 0.49 80.188% * 35.2286% (0.45 1.64 2.26) = 69.110% kept QB ALA 64 - HN LEU 73 5.61 +/- 0.36 19.709% * 64.0608% (0.73 1.84 0.43) = 30.888% kept QB ALA 47 - HN LEU 73 13.41 +/- 0.23 0.089% * 0.5427% (0.57 0.02 0.02) = 0.001% HG2 LYS+ 112 - HN LEU 73 18.32 +/- 1.27 0.015% * 0.1679% (0.18 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.01 A, kept. Peak 846 (0.07, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.248, support = 1.94, residual support = 8.28: QG2 VAL 43 - HN LEU 73 4.28 +/- 0.29 87.547% * 91.8087% (0.25 1.95 8.33) = 99.460% kept QD2 LEU 31 - HN LEU 73 6.21 +/- 0.40 10.323% * 3.7670% (1.00 0.02 3.23) = 0.481% QG2 VAL 83 - HN LEU 73 9.06 +/- 0.57 1.088% * 2.7354% (0.73 0.02 0.02) = 0.037% QD1 ILE 89 - HN LEU 73 9.05 +/- 0.31 1.041% * 1.6889% (0.45 0.02 0.02) = 0.022% Distance limit 4.36 A violated in 0 structures by 0.09 A, kept. Peak 847 (2.84, 9.36, 127.59 ppm): 4 chemical-shift based assignments, quality = 0.551, support = 4.91, residual support = 84.1: O HB2 PHE 72 - HN PHE 72 3.00 +/- 0.63 94.257% * 49.6403% (0.53 5.04 86.59) = 94.329% kept HA ALA 64 - HN PHE 72 5.28 +/- 0.47 5.601% * 50.2279% (0.97 2.78 42.28) = 5.671% kept HB3 ASN 69 - HN PHE 72 9.77 +/- 0.43 0.130% * 0.0578% (0.15 0.02 0.02) = 0.000% HB3 ASN 35 - HN PHE 72 14.26 +/- 0.46 0.012% * 0.0741% (0.20 0.02 0.02) = 0.000% Distance limit 3.59 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 = 5.26, residual support = 86.6: O HB3 PHE 72 - HN PHE 72 2.74 +/- 0.63 97.804% * 97.6091% (0.76 5.26 86.59) = 99.990% kept QG GLU- 15 - HN PHE 72 6.52 +/- 1.30 1.678% * 0.4593% (0.95 0.02 0.02) = 0.008% HB2 ASP- 44 - HN PHE 72 8.54 +/- 0.54 0.243% * 0.4212% (0.87 0.02 0.02) = 0.001% QG GLU- 14 - HN PHE 72 9.16 +/- 1.35 0.235% * 0.4056% (0.84 0.02 0.02) = 0.001% QB MET 11 - HN PHE 72 15.62 +/- 1.94 0.010% * 0.4355% (0.90 0.02 0.02) = 0.000% HG12 ILE 119 - HN PHE 72 13.03 +/- 0.63 0.017% * 0.1656% (0.34 0.02 0.02) = 0.000% HG3 GLU- 36 - HN PHE 72 14.63 +/- 1.13 0.009% * 0.0850% (0.18 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 72 18.72 +/- 0.98 0.002% * 0.3336% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - HN PHE 72 21.54 +/- 0.63 0.001% * 0.0850% (0.18 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 849 (1.24, 9.36, 127.59 ppm): 10 chemical-shift based assignments, quality = 0.99, support = 3.96, residual support = 19.7: HG LEU 71 - HN PHE 72 4.27 +/- 0.67 73.260% * 97.2386% (0.99 3.97 19.74) = 99.837% kept HG13 ILE 19 - HN PHE 72 5.79 +/- 0.80 20.357% * 0.4675% (0.95 0.02 0.02) = 0.133% QG2 THR 39 - HN PHE 72 6.77 +/- 0.31 5.397% * 0.3197% (0.65 0.02 0.02) = 0.024% HG2 LYS+ 74 - HN PHE 72 9.82 +/- 1.00 0.623% * 0.4931% (1.00 0.02 0.02) = 0.004% HG3 LYS+ 99 - HN PHE 72 12.32 +/- 1.12 0.160% * 0.4942% (1.00 0.02 0.02) = 0.001% QG2 ILE 56 - HN PHE 72 12.50 +/- 0.49 0.127% * 0.1100% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN PHE 72 15.00 +/- 0.37 0.043% * 0.1855% (0.38 0.02 0.02) = 0.000% HG12 ILE 89 - HN PHE 72 17.24 +/- 0.34 0.019% * 0.2032% (0.41 0.02 0.02) = 0.000% QB ALA 91 - HN PHE 72 19.16 +/- 0.53 0.010% * 0.3197% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN PHE 72 22.57 +/- 0.40 0.004% * 0.1686% (0.34 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 7 structures by 0.45 A, kept. Peak 850 (0.96, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.28, residual support = 19.7: QD2 LEU 71 - HN PHE 72 3.00 +/- 0.36 89.747% * 98.6506% (0.97 5.28 19.74) = 99.986% kept QD1 LEU 67 - HN PHE 72 5.75 +/- 1.72 9.639% * 0.1195% (0.31 0.02 35.44) = 0.013% QD2 LEU 40 - HN PHE 72 7.66 +/- 0.61 0.451% * 0.1076% (0.28 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN PHE 72 9.97 +/- 0.85 0.105% * 0.2036% (0.53 0.02 0.02) = 0.000% QG2 ILE 119 - HN PHE 72 11.86 +/- 0.58 0.029% * 0.3735% (0.97 0.02 0.02) = 0.000% QD1 ILE 103 - HN PHE 72 13.04 +/- 0.61 0.017% * 0.3862% (1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HN PHE 72 13.75 +/- 0.25 0.011% * 0.1591% (0.41 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 852 (2.20, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 6.25, residual support = 32.2: HB VAL 70 - HN LEU 71 4.06 +/- 0.13 97.995% * 98.9299% (0.98 6.25 32.22) = 99.996% kept QG GLN 17 - HN LEU 71 9.83 +/- 1.09 0.686% * 0.3224% (1.00 0.02 0.02) = 0.002% HG2 GLU- 100 - HN LEU 71 9.65 +/- 0.93 0.658% * 0.0719% (0.22 0.02 0.02) = 0.000% HB2 MET 96 - HN LEU 71 11.33 +/- 0.35 0.215% * 0.2090% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LEU 71 10.07 +/- 0.23 0.429% * 0.0898% (0.28 0.02 0.02) = 0.000% HB2 GLU- 25 - HN LEU 71 19.54 +/- 0.68 0.008% * 0.3203% (0.99 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LEU 71 19.45 +/- 0.75 0.008% * 0.0566% (0.18 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.01 A, kept. Peak 853 (1.81, 8.15, 128.27 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 6.38, residual support = 139.1: O HB2 LEU 71 - HN LEU 71 2.55 +/- 0.29 97.196% * 98.4843% (0.98 6.38 139.09) = 99.996% kept HB VAL 41 - HN LEU 71 5.15 +/- 0.83 2.718% * 0.1411% (0.45 0.02 2.75) = 0.004% QB LYS+ 66 - HN LEU 71 10.27 +/- 0.26 0.027% * 0.2036% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 71 11.57 +/- 0.40 0.014% * 0.3119% (0.99 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 71 10.96 +/- 1.09 0.024% * 0.1656% (0.53 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 71 12.10 +/- 0.73 0.011% * 0.3140% (1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 71 12.40 +/- 0.39 0.009% * 0.0971% (0.31 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 71 20.85 +/- 0.56 0.000% * 0.2823% (0.90 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 855 (1.24, 8.15, 128.27 ppm): 10 chemical-shift based assignments, quality = 0.988, support = 5.86, residual support = 137.7: HG LEU 71 - HN LEU 71 4.25 +/- 0.61 17.776% * 98.1316% (0.99 5.92 139.09) = 98.988% kept QG2 THR 39 - HN LEU 71 3.09 +/- 0.22 81.723% * 0.2163% (0.65 0.02 0.02) = 1.003% kept HG3 LYS+ 99 - HN LEU 71 8.36 +/- 1.18 0.295% * 0.3344% (1.00 0.02 0.02) = 0.006% HG13 ILE 19 - HN LEU 71 9.20 +/- 0.98 0.142% * 0.3163% (0.95 0.02 0.02) = 0.003% HG2 LYS+ 74 - HN LEU 71 13.47 +/- 0.99 0.015% * 0.3336% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN LEU 71 11.23 +/- 0.29 0.038% * 0.1255% (0.38 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 71 14.72 +/- 0.43 0.008% * 0.0744% (0.22 0.02 0.02) = 0.000% HG12 ILE 89 - HN LEU 71 18.36 +/- 0.30 0.002% * 0.1375% (0.41 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 71 20.75 +/- 0.64 0.001% * 0.2163% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN LEU 71 23.89 +/- 0.44 0.000% * 0.1141% (0.34 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.02 A, kept. Peak 856 (0.86, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.906, support = 5.89, residual support = 86.9: QD1 LEU 71 - HN LEU 71 3.94 +/- 0.53 52.747% * 47.5509% (0.84 6.10 139.09) = 51.181% kept QG1 VAL 70 - HN LEU 71 4.06 +/- 0.34 46.137% * 51.8509% (0.98 5.67 32.22) = 48.816% kept QG1 VAL 18 - HN LEU 71 8.80 +/- 1.03 0.495% * 0.1865% (1.00 0.02 0.02) = 0.002% HB3 LEU 63 - HN LEU 71 9.20 +/- 1.08 0.421% * 0.1281% (0.69 0.02 0.02) = 0.001% QD1 LEU 123 - HN LEU 71 10.85 +/- 0.99 0.139% * 0.1558% (0.84 0.02 0.02) = 0.000% HB3 LEU 104 - HN LEU 71 12.46 +/- 0.61 0.055% * 0.0908% (0.49 0.02 0.02) = 0.000% QG1 VAL 108 - HN LEU 71 17.62 +/- 0.28 0.007% * 0.0369% (0.20 0.02 0.02) = 0.000% Distance limit 3.75 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 = 6.45, residual support = 32.2: QG2 VAL 70 - HN LEU 71 2.41 +/- 0.22 100.000% *100.0000% (0.73 6.45 32.22) = 100.000% kept Distance limit 3.08 A violated in 0 structures by 0.01 A, kept. Peak 858 (2.19, 7.98, 124.64 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 4.63, residual support = 83.4: O HB VAL 70 - HN VAL 70 2.59 +/- 0.34 99.914% * 98.4205% (0.76 4.63 83.38) = 100.000% kept QG GLN 17 - HN VAL 70 9.14 +/- 0.76 0.070% * 0.4644% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN VAL 70 12.58 +/- 0.45 0.011% * 0.3148% (0.57 0.02 0.02) = 0.000% HB2 MET 96 - HN VAL 70 14.25 +/- 0.30 0.005% * 0.1897% (0.34 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 70 23.43 +/- 0.74 0.000% * 0.5133% (0.92 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 70 19.95 +/- 1.09 0.001% * 0.0974% (0.18 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.04 A, kept. Peak 859 (1.44, 7.98, 124.64 ppm): 11 chemical-shift based assignments, quality = 0.863, support = 0.575, residual support = 0.205: HB3 LEU 67 - HN VAL 70 2.71 +/- 0.34 91.870% * 46.4667% (0.87 0.58 0.21) = 99.460% kept HG LEU 40 - HN VAL 70 7.11 +/- 0.63 0.380% * 42.1236% (0.61 0.75 32.71) = 0.373% HG LEU 67 - HN VAL 70 4.62 +/- 0.77 7.486% * 0.9015% (0.49 0.02 0.21) = 0.157% QG LYS+ 66 - HN VAL 70 8.47 +/- 0.87 0.170% * 1.8153% (0.98 0.02 0.02) = 0.007% HG LEU 73 - HN VAL 70 10.39 +/- 0.47 0.037% * 1.8356% (0.99 0.02 0.02) = 0.002% QB ALA 61 - HN VAL 70 11.18 +/- 0.43 0.024% * 1.3448% (0.73 0.02 0.02) = 0.001% HG12 ILE 19 - HN VAL 70 11.18 +/- 0.64 0.026% * 0.7614% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN VAL 70 16.85 +/- 0.90 0.002% * 1.7519% (0.95 0.02 0.02) = 0.000% HB3 LEU 115 - HN VAL 70 16.61 +/- 0.47 0.002% * 1.1233% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN VAL 70 18.90 +/- 0.44 0.001% * 0.9015% (0.49 0.02 0.02) = 0.000% HG LEU 80 - HN VAL 70 21.20 +/- 0.89 0.000% * 0.9744% (0.53 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 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 = 5.16, residual support = 83.4: QG1 VAL 70 - HN VAL 70 2.20 +/- 0.32 99.634% * 98.3428% (0.92 5.16 83.38) = 99.999% kept QD1 LEU 71 - HN VAL 70 6.77 +/- 0.84 0.249% * 0.4131% (1.00 0.02 32.22) = 0.001% QD1 LEU 123 - HN VAL 70 8.68 +/- 1.02 0.036% * 0.4131% (1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HN VAL 70 9.77 +/- 0.88 0.029% * 0.3450% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - HN VAL 70 8.04 +/- 0.85 0.050% * 0.1409% (0.34 0.02 0.02) = 0.000% HB3 LEU 104 - HN VAL 70 13.35 +/- 0.56 0.003% * 0.3450% (0.84 0.02 0.02) = 0.000% Distance limit 3.49 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 = 83.4: QG2 VAL 70 - HN VAL 70 3.72 +/- 0.13 100.000% *100.0000% (0.98 4.21 83.38) = 100.000% kept Distance limit 3.89 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 = 61.5: O HB2 ASN 69 - HD22 ASN 69 3.64 +/- 0.14 98.979% * 98.4365% (0.55 2.99 61.50) = 99.998% kept QE LYS+ 66 - HD22 ASN 69 10.14 +/- 2.58 0.670% * 0.1497% (0.12 0.02 0.02) = 0.001% QE LYS+ 33 - HD22 ASN 69 12.74 +/- 2.99 0.348% * 0.1497% (0.12 0.02 0.02) = 0.001% HB2 ASP- 76 - HD22 ASN 69 25.42 +/- 0.74 0.001% * 0.6723% (0.56 0.02 0.02) = 0.000% HB2 ASN 28 - HD22 ASN 69 22.26 +/- 1.73 0.002% * 0.1037% (0.09 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 69 28.98 +/- 0.88 0.000% * 0.4882% (0.41 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.01 A, kept. Peak 863 (0.86, 6.66, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.559, support = 3.29, residual support = 27.9: QG1 VAL 70 - HD22 ASN 69 3.60 +/- 1.14 86.688% * 97.6060% (0.56 3.29 27.92) = 99.912% kept QD1 LEU 71 - HD22 ASN 69 8.70 +/- 2.00 12.293% * 0.5619% (0.53 0.02 0.02) = 0.082% QD1 LEU 123 - HD22 ASN 69 9.06 +/- 1.90 0.693% * 0.5619% (0.53 0.02 0.02) = 0.005% HB3 LEU 63 - HD22 ASN 69 10.46 +/- 1.69 0.209% * 0.3125% (0.30 0.02 0.02) = 0.001% QG1 VAL 18 - HD22 ASN 69 12.72 +/- 1.07 0.074% * 0.5733% (0.54 0.02 0.02) = 0.001% HB3 LEU 104 - HD22 ASN 69 13.34 +/- 1.53 0.043% * 0.3843% (0.36 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 3 structures by 0.24 A, kept. Peak 864 (4.99, 8.82, 114.58 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 3.03, residual support = 3.03: HA LEU 67 - HN ASN 69 3.29 +/- 0.32 100.000% *100.0000% (0.92 3.03 3.03) = 100.000% kept Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 865 (3.74, 8.82, 114.58 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.0, residual support = 28.1: HD2 PRO 68 - HN ASN 69 2.47 +/- 0.18 99.989% * 99.1877% (0.80 6.00 28.07) = 100.000% kept HA ALA 61 - HN ASN 69 11.99 +/- 0.73 0.010% * 0.3904% (0.95 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASN 69 18.31 +/- 0.38 0.001% * 0.2670% (0.65 0.02 0.02) = 0.000% HA VAL 75 - HN ASN 69 19.64 +/- 0.28 0.000% * 0.1549% (0.38 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 866 (3.33, 8.82, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 6.0, residual support = 28.1: HD3 PRO 68 - HN ASN 69 3.74 +/- 0.07 99.975% * 98.4723% (0.99 6.00 28.07) = 100.000% kept HB2 PHE 59 - HN ASN 69 15.92 +/- 0.49 0.017% * 0.2530% (0.76 0.02 0.02) = 0.000% QB PHE 55 - HN ASN 69 20.83 +/- 0.54 0.003% * 0.3195% (0.97 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASN 69 22.33 +/- 0.60 0.002% * 0.3195% (0.97 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASN 69 25.03 +/- 0.36 0.001% * 0.3303% (1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASN 69 25.28 +/- 1.41 0.001% * 0.3056% (0.92 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 867 (2.86, 8.82, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.505, support = 0.0199, residual support = 0.0199: HA ALA 64 - HN ASN 69 6.51 +/- 0.56 83.315% * 14.1837% (0.31 0.02 0.02) = 63.936% kept QE LYS+ 66 - HN ASN 69 9.01 +/- 1.18 16.443% * 39.8620% (0.87 0.02 0.02) = 35.463% kept HB3 ASN 35 - HN ASN 69 17.50 +/- 0.73 0.242% * 45.9543% (1.00 0.02 0.02) = 0.601% Distance limit 3.74 A violated in 20 structures by 2.50 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 = 27.9: HB VAL 70 - HN ASN 69 4.21 +/- 0.24 98.700% * 89.1807% (0.15 3.84 27.92) = 99.988% kept QG GLN 17 - HN ASN 69 9.60 +/- 1.14 1.123% * 0.5954% (0.20 0.02 0.02) = 0.008% HB2 LYS+ 38 - HN ASN 69 13.42 +/- 0.75 0.099% * 2.9821% (0.99 0.02 0.02) = 0.003% QB GLU- 36 - HN ASN 69 14.79 +/- 0.81 0.056% * 0.5269% (0.18 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ASN 69 21.62 +/- 1.03 0.006% * 2.4092% (0.80 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ASN 69 19.63 +/- 0.68 0.010% * 1.2369% (0.41 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ASN 69 25.18 +/- 0.66 0.002% * 0.8366% (0.28 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 69 29.11 +/- 0.65 0.001% * 1.8249% (0.61 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ASN 69 25.34 +/- 0.67 0.002% * 0.4072% (0.14 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.01 A, kept. Peak 869 (2.03, 8.82, 114.58 ppm): 14 chemical-shift based assignments, quality = 0.855, support = 6.03, residual support = 28.1: O HB3 PRO 68 - HN ASN 69 4.43 +/- 0.18 40.312% * 86.3495% (0.99 6.04 28.07) = 84.092% kept HG2 PRO 68 - HN ASN 69 4.17 +/- 0.78 55.782% * 11.7905% (0.14 6.04 28.07) = 15.889% kept QB GLU- 15 - HN ASN 69 7.48 +/- 1.21 3.451% * 0.2096% (0.73 0.02 0.02) = 0.017% HB2 GLN 17 - HN ASN 69 11.51 +/- 1.03 0.195% * 0.2096% (0.73 0.02 0.02) = 0.001% HB2 GLN 30 - HN ASN 69 14.09 +/- 0.49 0.044% * 0.1634% (0.57 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASN 69 14.75 +/- 0.97 0.032% * 0.1868% (0.65 0.02 0.02) = 0.000% HB ILE 119 - HN ASN 69 14.56 +/- 0.47 0.036% * 0.1634% (0.57 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASN 69 15.74 +/- 0.87 0.023% * 0.2504% (0.87 0.02 0.02) = 0.000% HB ILE 19 - HN ASN 69 12.20 +/- 0.43 0.112% * 0.0506% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASN 69 23.80 +/- 0.52 0.002% * 0.2312% (0.80 0.02 0.02) = 0.000% QB GLU- 114 - HN ASN 69 19.45 +/- 0.56 0.006% * 0.0643% (0.22 0.02 0.02) = 0.000% HB VAL 108 - HN ASN 69 22.43 +/- 0.56 0.003% * 0.0985% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASN 69 25.01 +/- 0.71 0.001% * 0.1519% (0.53 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASN 69 24.84 +/- 0.68 0.002% * 0.0803% (0.28 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.01 A, kept. Peak 870 (1.88, 8.82, 114.58 ppm): 13 chemical-shift based assignments, quality = 0.375, support = 5.55, residual support = 28.1: HG3 PRO 68 - HN ASN 69 3.63 +/- 0.30 99.817% * 92.8244% (0.38 5.55 28.07) = 99.999% kept QB LYS+ 33 - HN ASN 69 12.75 +/- 0.89 0.071% * 0.5410% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ASN 69 13.89 +/- 0.68 0.038% * 0.8438% (0.95 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASN 69 15.47 +/- 0.57 0.020% * 0.7143% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASN 69 15.03 +/- 0.66 0.022% * 0.4342% (0.49 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASN 69 16.94 +/- 0.48 0.011% * 0.7143% (0.80 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASN 69 17.17 +/- 0.62 0.010% * 0.3999% (0.45 0.02 0.02) = 0.000% HB ILE 56 - HN ASN 69 20.88 +/- 0.41 0.003% * 0.8900% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HN ASN 69 18.96 +/- 0.58 0.006% * 0.3667% (0.41 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASN 69 26.55 +/- 0.28 0.001% * 0.6817% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASN 69 24.89 +/- 0.65 0.001% * 0.3999% (0.45 0.02 0.02) = 0.000% HB2 MET 92 - HN ASN 69 26.99 +/- 0.37 0.001% * 0.5770% (0.65 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASN 69 28.28 +/- 0.84 0.001% * 0.6127% (0.69 0.02 0.02) = 0.000% Distance limit 4.02 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 = 27.9: QG1 VAL 70 - HN ASN 69 3.02 +/- 0.69 98.625% * 97.9095% (0.73 4.46 27.92) = 99.995% kept QD1 LEU 71 - HN ASN 69 8.03 +/- 0.81 0.683% * 0.2942% (0.49 0.02 0.02) = 0.002% HB3 LEU 63 - HN ASN 69 9.00 +/- 0.59 0.247% * 0.5833% (0.97 0.02 0.02) = 0.001% QD1 LEU 123 - HN ASN 69 8.63 +/- 1.05 0.308% * 0.2942% (0.49 0.02 0.02) = 0.001% QG1 VAL 18 - HN ASN 69 10.95 +/- 0.82 0.122% * 0.5049% (0.84 0.02 0.02) = 0.001% HB3 LEU 104 - HN ASN 69 14.35 +/- 0.82 0.014% * 0.1196% (0.20 0.02 0.02) = 0.000% QG1 VAL 108 - HN ASN 69 20.32 +/- 0.32 0.002% * 0.2942% (0.49 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.02 A, kept. Peak 872 (3.75, 7.34, 119.88 ppm): 8 chemical-shift based assignments, quality = 0.997, support = 3.99, residual support = 17.3: HD2 PRO 68 - HN LEU 67 4.59 +/- 0.20 79.707% * 99.0335% (1.00 3.99 17.27) = 99.967% kept HA ALA 61 - HN LEU 67 7.42 +/- 0.25 4.636% * 0.4800% (0.97 0.02 0.02) = 0.028% HA VAL 24 - HE3 TRP 27 6.06 +/- 0.10 15.379% * 0.0213% (0.04 0.02 25.72) = 0.004% HD3 PRO 58 - HN LEU 67 13.22 +/- 0.24 0.144% * 0.1535% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HE3 TRP 27 14.45 +/- 0.63 0.088% * 0.0603% (0.12 0.02 0.02) = 0.000% HD2 PRO 68 - HE3 TRP 27 18.39 +/- 0.90 0.021% * 0.0624% (0.13 0.02 0.02) = 0.000% HA VAL 24 - HN LEU 67 22.46 +/- 0.36 0.006% * 0.1697% (0.34 0.02 0.02) = 0.000% HD3 PRO 58 - HE3 TRP 27 18.47 +/- 0.57 0.020% * 0.0193% (0.04 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.20 A, kept. Peak 873 (3.34, 7.34, 119.88 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 3.99, residual support = 17.3: HD3 PRO 68 - HN LEU 67 3.65 +/- 0.33 99.780% * 97.1947% (0.76 3.99 17.27) = 99.999% kept HB2 PHE 59 - HN LEU 67 11.22 +/- 0.36 0.137% * 0.2620% (0.41 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 67 16.34 +/- 0.55 0.014% * 0.4378% (0.69 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 67 17.99 +/- 0.66 0.008% * 0.6029% (0.95 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 67 20.21 +/- 1.38 0.004% * 0.6247% (0.98 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 67 20.93 +/- 0.28 0.003% * 0.5103% (0.80 0.02 0.02) = 0.000% HB3 CYS 53 - HE3 TRP 27 16.01 +/- 0.50 0.016% * 0.0758% (0.12 0.02 0.02) = 0.000% HD3 PRO 93 - HE3 TRP 27 17.71 +/- 0.44 0.009% * 0.0642% (0.10 0.02 0.02) = 0.000% HB2 PHE 59 - HE3 TRP 27 16.38 +/- 0.94 0.015% * 0.0329% (0.05 0.02 0.02) = 0.000% HD3 PRO 68 - HE3 TRP 27 18.74 +/- 0.44 0.006% * 0.0612% (0.10 0.02 0.02) = 0.000% QB PHE 55 - HE3 TRP 27 19.58 +/- 0.68 0.005% * 0.0550% (0.09 0.02 0.02) = 0.000% HD2 ARG+ 54 - HE3 TRP 27 22.58 +/- 1.04 0.002% * 0.0785% (0.12 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 874 (2.85, 7.34, 119.88 ppm): 6 chemical-shift based assignments, quality = 0.639, support = 1.39, residual support = 4.59: HA ALA 64 - HN LEU 67 3.05 +/- 0.17 97.864% * 23.8933% (0.65 1.18 4.19) = 93.671% kept QE LYS+ 66 - HN LEU 67 5.93 +/- 0.40 2.095% * 75.4241% (0.53 4.57 10.40) = 6.329% kept HB3 ASN 35 - HE3 TRP 27 12.16 +/- 0.32 0.026% * 0.0659% (0.10 0.02 0.02) = 0.000% HA ALA 64 - HE3 TRP 27 13.78 +/- 0.39 0.013% * 0.0510% (0.08 0.02 0.02) = 0.000% HB3 ASN 35 - HN LEU 67 20.42 +/- 0.51 0.001% * 0.5242% (0.84 0.02 0.02) = 0.000% QE LYS+ 66 - HE3 TRP 27 19.97 +/- 0.61 0.001% * 0.0415% (0.07 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 875 (1.98, 7.34, 119.88 ppm): 18 chemical-shift based assignments, quality = 0.606, support = 5.02, residual support = 59.6: O HB2 LEU 67 - HN LEU 67 2.46 +/- 0.36 98.449% * 96.8670% (0.61 5.02 59.59) = 99.995% kept HG2 PRO 68 - HN LEU 67 5.80 +/- 0.56 1.072% * 0.4118% (0.65 0.02 17.27) = 0.005% HB VAL 18 - HN LEU 67 8.84 +/- 1.02 0.084% * 0.2171% (0.34 0.02 0.02) = 0.000% HB ILE 19 - HE3 TRP 27 6.98 +/- 0.38 0.317% * 0.0453% (0.07 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 67 11.68 +/- 0.32 0.014% * 0.3604% (0.57 0.02 0.02) = 0.000% HG3 PRO 58 - HN LEU 67 13.79 +/- 0.37 0.005% * 0.6144% (0.97 0.02 0.02) = 0.000% HB2 LEU 115 - HN LEU 67 14.83 +/- 0.69 0.003% * 0.6022% (0.95 0.02 0.02) = 0.000% QB GLU- 114 - HN LEU 67 16.34 +/- 0.62 0.002% * 0.3099% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HE3 TRP 27 9.89 +/- 0.21 0.033% * 0.0158% (0.02 0.02 0.23) = 0.000% HB VAL 18 - HE3 TRP 27 11.37 +/- 0.72 0.015% * 0.0273% (0.04 0.02 0.02) = 0.000% HB2 LEU 67 - HE3 TRP 27 15.12 +/- 0.55 0.002% * 0.0485% (0.08 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 67 19.93 +/- 0.56 0.001% * 0.0982% (0.15 0.02 0.02) = 0.000% HB2 LEU 115 - HE3 TRP 27 19.39 +/- 0.42 0.001% * 0.0757% (0.12 0.02 0.02) = 0.000% HG3 PRO 58 - HE3 TRP 27 20.82 +/- 0.64 0.000% * 0.0772% (0.12 0.02 0.02) = 0.000% HG2 PRO 68 - HE3 TRP 27 19.84 +/- 0.47 0.001% * 0.0518% (0.08 0.02 0.02) = 0.000% QB GLU- 114 - HE3 TRP 27 19.07 +/- 0.52 0.001% * 0.0390% (0.06 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 67 25.36 +/- 0.48 0.000% * 0.1260% (0.20 0.02 0.02) = 0.000% HB3 ARG+ 54 - HE3 TRP 27 21.77 +/- 0.65 0.000% * 0.0123% (0.02 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.02 A, kept. Peak 876 (1.82, 7.34, 119.88 ppm): 20 chemical-shift based assignments, quality = 0.943, support = 4.38, residual support = 10.2: QB LYS+ 66 - HN LEU 67 3.02 +/- 0.18 92.265% * 78.2461% (0.95 4.44 10.40) = 98.170% kept QB LYS+ 65 - HN LEU 67 4.74 +/- 0.13 6.873% * 19.5737% (0.76 1.37 0.02) = 1.829% kept HG LEU 123 - HN LEU 67 8.92 +/- 1.15 0.228% * 0.1399% (0.38 0.02 0.02) = 0.000% HB2 LEU 71 - HN LEU 67 10.47 +/- 0.25 0.055% * 0.2706% (0.73 0.02 0.02) = 0.000% HB VAL 41 - HE3 TRP 27 8.23 +/- 0.71 0.267% * 0.0375% (0.10 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 67 9.46 +/- 0.48 0.110% * 0.0830% (0.22 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 67 12.61 +/- 0.55 0.019% * 0.2984% (0.80 0.02 0.02) = 0.000% HB2 LEU 71 - HE3 TRP 27 9.36 +/- 0.74 0.124% * 0.0340% (0.09 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 67 16.88 +/- 0.76 0.003% * 0.3233% (0.87 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 67 16.98 +/- 0.51 0.003% * 0.2411% (0.65 0.02 0.02) = 0.000% HG12 ILE 103 - HE3 TRP 27 12.10 +/- 0.48 0.024% * 0.0303% (0.08 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 67 18.80 +/- 0.52 0.002% * 0.3694% (0.99 0.02 0.02) = 0.000% QB LYS+ 102 - HE3 TRP 27 14.96 +/- 0.44 0.007% * 0.0406% (0.11 0.02 0.02) = 0.000% QB LYS+ 66 - HE3 TRP 27 17.16 +/- 0.38 0.003% * 0.0443% (0.12 0.02 0.02) = 0.000% QB LYS+ 65 - HE3 TRP 27 16.64 +/- 0.53 0.004% * 0.0358% (0.10 0.02 0.02) = 0.000% HG2 PRO 93 - HE3 TRP 27 17.54 +/- 0.40 0.003% * 0.0464% (0.12 0.02 0.02) = 0.000% HB3 GLN 17 - HE3 TRP 27 14.30 +/- 0.79 0.009% * 0.0104% (0.03 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 67 22.31 +/- 0.76 0.001% * 0.1399% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HE3 TRP 27 21.22 +/- 0.46 0.001% * 0.0176% (0.05 0.02 0.02) = 0.000% HG LEU 123 - HE3 TRP 27 22.04 +/- 0.69 0.001% * 0.0176% (0.05 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 877 (1.46, 7.34, 119.88 ppm): 22 chemical-shift based assignments, quality = 0.836, support = 5.38, residual support = 55.0: HG LEU 67 - HN LEU 67 3.57 +/- 0.75 39.996% * 62.5470% (1.00 5.57 59.59) = 76.320% kept O HB3 LEU 67 - HN LEU 67 3.53 +/- 0.28 36.416% * 12.9435% (0.25 4.61 59.59) = 14.380% kept QG LYS+ 66 - HN LEU 67 4.19 +/- 0.37 13.175% * 23.1214% (0.41 5.00 10.40) = 9.294% kept HG LEU 73 - HE3 TRP 27 4.85 +/- 0.80 9.793% * 0.0172% (0.08 0.02 9.20) = 0.005% HG LEU 40 - HN LEU 67 9.73 +/- 0.76 0.090% * 0.2232% (0.99 0.02 0.02) = 0.001% QB ALA 61 - HN LEU 67 7.68 +/- 0.20 0.324% * 0.0347% (0.15 0.02 0.02) = 0.000% HB3 LEU 40 - HN LEU 67 10.33 +/- 1.09 0.069% * 0.1009% (0.45 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 67 10.82 +/- 0.47 0.041% * 0.1547% (0.69 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 67 12.22 +/- 0.42 0.021% * 0.1366% (0.61 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 67 13.30 +/- 0.50 0.012% * 0.2232% (0.99 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 67 14.15 +/- 0.75 0.009% * 0.1547% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HE3 TRP 27 13.03 +/- 1.27 0.015% * 0.0281% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 67 19.97 +/- 1.04 0.001% * 0.1635% (0.73 0.02 0.02) = 0.000% HB3 LEU 40 - HE3 TRP 27 14.18 +/- 0.74 0.008% * 0.0127% (0.06 0.02 0.02) = 0.000% HG LEU 67 - HE3 TRP 27 16.75 +/- 0.97 0.003% * 0.0282% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE3 TRP 27 16.84 +/- 0.79 0.003% * 0.0206% (0.09 0.02 0.02) = 0.000% HB3 LEU 115 - HE3 TRP 27 18.01 +/- 0.39 0.002% * 0.0281% (0.12 0.02 0.02) = 0.000% QB ALA 61 - HE3 TRP 27 13.47 +/- 0.58 0.011% * 0.0044% (0.02 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 TRP 27 15.30 +/- 0.80 0.005% * 0.0071% (0.03 0.02 0.02) = 0.000% QG LYS+ 66 - HE3 TRP 27 17.99 +/- 0.60 0.002% * 0.0116% (0.05 0.02 0.02) = 0.000% QB ALA 120 - HE3 TRP 27 19.86 +/- 0.27 0.001% * 0.0194% (0.09 0.02 0.02) = 0.000% HG LEU 115 - HE3 TRP 27 20.55 +/- 0.75 0.001% * 0.0194% (0.09 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.01 A, kept. Peak 878 (0.96, 7.34, 119.88 ppm): 14 chemical-shift based assignments, quality = 0.309, support = 4.24, residual support = 59.6: QD1 LEU 67 - HN LEU 67 3.68 +/- 0.34 95.326% * 93.3010% (0.31 4.24 59.59) = 99.956% kept QG2 ILE 119 - HN LEU 67 7.37 +/- 0.50 1.673% * 1.3747% (0.97 0.02 0.02) = 0.026% QD2 LEU 71 - HN LEU 67 8.32 +/- 0.43 0.824% * 1.3747% (0.97 0.02 0.02) = 0.013% QD2 LEU 40 - HN LEU 67 8.84 +/- 0.40 0.576% * 0.3961% (0.28 0.02 0.02) = 0.003% QD2 LEU 71 - HE3 TRP 27 8.87 +/- 0.61 0.581% * 0.1728% (0.12 0.02 0.02) = 0.001% HG3 LYS+ 74 - HE3 TRP 27 9.37 +/- 0.31 0.397% * 0.0942% (0.07 0.02 0.02) = 0.000% QD1 ILE 103 - HE3 TRP 27 10.48 +/- 0.48 0.202% * 0.1787% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 67 13.89 +/- 1.03 0.040% * 0.7494% (0.53 0.02 0.02) = 0.000% QD1 ILE 103 - HN LEU 67 15.76 +/- 0.75 0.019% * 1.4213% (1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HN LEU 67 15.13 +/- 0.39 0.022% * 0.5856% (0.41 0.02 0.02) = 0.000% QD2 LEU 40 - HE3 TRP 27 10.76 +/- 0.77 0.191% * 0.0498% (0.03 0.02 0.02) = 0.000% QG2 ILE 103 - HE3 TRP 27 12.81 +/- 0.41 0.059% * 0.0736% (0.05 0.02 0.02) = 0.000% QD1 LEU 67 - HE3 TRP 27 12.60 +/- 1.11 0.078% * 0.0553% (0.04 0.02 0.02) = 0.000% QG2 ILE 119 - HE3 TRP 27 16.79 +/- 0.37 0.012% * 0.1728% (0.12 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.04 A, kept. Peak 879 (3.95, 7.27, 117.25 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 6.0, residual support = 26.3: O HA LYS+ 65 - HN LYS+ 66 3.52 +/- 0.03 99.111% * 96.5139% (0.61 6.00 26.25) = 99.996% kept HA2 GLY 16 - HN LYS+ 66 8.22 +/- 0.57 0.675% * 0.3642% (0.69 0.02 0.02) = 0.003% HA ALA 120 - HN LYS+ 66 10.44 +/- 0.59 0.155% * 0.5117% (0.97 0.02 0.02) = 0.001% HA LYS+ 121 - HN LYS+ 66 13.69 +/- 0.73 0.030% * 0.4756% (0.90 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 66 14.64 +/- 0.45 0.020% * 0.3002% (0.57 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 66 18.31 +/- 0.30 0.005% * 0.5016% (0.95 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 66 22.09 +/- 0.59 0.002% * 0.5256% (0.99 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 66 21.57 +/- 0.50 0.002% * 0.4429% (0.84 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 66 24.93 +/- 0.27 0.001% * 0.3642% (0.69 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 880 (3.50, 7.27, 117.25 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 1.61, residual support = 6.18: HA LEU 63 - HN LYS+ 66 3.43 +/- 0.14 99.997% * 98.5983% (0.99 1.61 6.18) = 100.000% kept HA2 GLY 101 - HN LYS+ 66 20.82 +/- 0.63 0.002% * 0.5536% (0.45 0.02 0.02) = 0.000% HB2 HIS 22 - HN LYS+ 66 22.85 +/- 0.60 0.001% * 0.8481% (0.69 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 881 (2.85, 7.27, 117.25 ppm): 4 chemical-shift based assignments, quality = 0.901, support = 4.06, residual support = 13.6: HA ALA 64 - HN LYS+ 66 3.95 +/- 0.14 81.577% * 76.1195% (0.95 3.98 7.09) = 93.806% kept QE LYS+ 66 - HN LYS+ 66 5.15 +/- 0.27 17.374% * 23.5939% (0.22 5.25 111.89) = 6.193% kept HB2 PHE 72 - HN LYS+ 66 8.23 +/- 0.52 1.046% * 0.0899% (0.22 0.02 0.14) = 0.001% HB3 ASN 35 - HN LYS+ 66 22.27 +/- 0.53 0.003% * 0.1966% (0.49 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 882 (1.81, 7.27, 117.25 ppm): 8 chemical-shift based assignments, quality = 0.733, support = 5.21, residual support = 90.4: O QB LYS+ 66 - HN LYS+ 66 2.31 +/- 0.06 84.242% * 35.4753% (0.65 5.00 111.89) = 74.912% kept QB LYS+ 65 - HN LYS+ 66 3.06 +/- 0.08 15.733% * 63.6128% (0.99 5.85 26.25) = 25.088% kept HB3 GLN 17 - HN LYS+ 66 9.62 +/- 0.65 0.018% * 0.1154% (0.53 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 66 12.22 +/- 0.41 0.004% * 0.2150% (0.98 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 66 14.23 +/- 0.50 0.002% * 0.0983% (0.45 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 66 18.28 +/- 0.72 0.000% * 0.2188% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 66 17.94 +/- 0.51 0.000% * 0.1967% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 66 18.11 +/- 0.50 0.000% * 0.0677% (0.31 0.02 0.02) = 0.000% Distance limit 2.74 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 = 0.361, support = 4.05, residual support = 82.4: QG LYS+ 66 - HN LYS+ 66 2.94 +/- 0.51 89.320% * 21.6416% (0.15 4.55 111.89) = 70.989% kept HG LEU 67 - HN LYS+ 66 5.14 +/- 0.98 10.503% * 75.2085% (0.87 2.81 10.40) = 29.008% kept QB ALA 120 - HN LYS+ 66 10.53 +/- 0.48 0.054% * 0.5948% (0.97 0.02 0.02) = 0.001% HB3 LEU 40 - HN LYS+ 66 12.23 +/- 1.00 0.029% * 0.4935% (0.80 0.02 0.02) = 0.001% HG LEU 40 - HN LYS+ 66 11.44 +/- 0.76 0.028% * 0.4710% (0.76 0.02 0.02) = 0.000% HB3 LEU 115 - HN LYS+ 66 12.47 +/- 0.48 0.020% * 0.4710% (0.76 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 66 13.04 +/- 0.65 0.015% * 0.5948% (0.97 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 66 13.37 +/- 0.48 0.013% * 0.1714% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 66 12.79 +/- 0.87 0.017% * 0.1220% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LYS+ 66 21.61 +/- 1.01 0.001% * 0.2313% (0.38 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.05 A, kept. Peak 884 (0.40, 7.27, 117.25 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.09, residual support = 7.09: QB ALA 64 - HN LYS+ 66 4.28 +/- 0.17 100.000% *100.0000% (0.95 3.09 7.09) = 100.000% kept Distance limit 4.32 A violated in 0 structures by 0.05 A, kept. Peak 885 (3.96, 6.90, 114.80 ppm): 12 chemical-shift based assignments, quality = 0.638, support = 6.09, residual support = 160.0: O HA LYS+ 65 - HN LYS+ 65 2.81 +/- 0.03 99.721% * 97.8067% (0.64 6.09 160.02) = 99.999% kept HA2 GLY 16 - HN LYS+ 65 7.75 +/- 0.53 0.250% * 0.3358% (0.67 0.02 0.02) = 0.001% HA ALA 120 - HN LYS+ 65 12.21 +/- 0.64 0.016% * 0.3291% (0.65 0.02 0.02) = 0.000% HA LYS+ 121 - HN LYS+ 65 15.37 +/- 0.65 0.004% * 0.1970% (0.39 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 65 17.17 +/- 0.27 0.002% * 0.2251% (0.45 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 65 15.40 +/- 0.50 0.004% * 0.0868% (0.17 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 65 20.12 +/- 0.61 0.001% * 0.2659% (0.53 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 65 19.73 +/- 0.54 0.001% * 0.1694% (0.34 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 65 19.06 +/- 0.60 0.001% * 0.1187% (0.24 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 65 23.79 +/- 0.30 0.000% * 0.3358% (0.67 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 65 21.84 +/- 0.62 0.000% * 0.0689% (0.14 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 65 24.91 +/- 0.41 0.000% * 0.0609% (0.12 0.02 0.02) = 0.000% Distance limit 3.33 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 = 4.73, residual support = 27.9: O HA ALA 64 - HN LYS+ 65 3.59 +/- 0.04 95.855% * 99.5850% (0.65 4.73 27.93) = 99.996% kept HB2 PHE 72 - HN LYS+ 65 6.90 +/- 0.60 2.275% * 0.0991% (0.15 0.02 0.02) = 0.002% QE LYS+ 66 - HN LYS+ 65 7.05 +/- 0.48 1.869% * 0.0991% (0.15 0.02 26.25) = 0.002% HB3 ASN 35 - HN LYS+ 65 22.10 +/- 0.62 0.002% * 0.2168% (0.34 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 887 (1.82, 6.90, 114.80 ppm): 10 chemical-shift based assignments, quality = 0.53, support = 6.56, residual support = 158.0: O QB LYS+ 65 - HN LYS+ 65 2.24 +/- 0.12 98.269% * 51.7655% (0.53 6.59 160.02) = 98.500% kept QB LYS+ 66 - HN LYS+ 65 4.48 +/- 0.17 1.641% * 47.2051% (0.65 4.85 26.25) = 1.500% kept HB3 GLN 17 - HN LYS+ 65 7.89 +/- 0.77 0.070% * 0.0458% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 65 10.66 +/- 1.07 0.011% * 0.0772% (0.26 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 65 11.92 +/- 0.62 0.005% * 0.1493% (0.50 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 65 14.04 +/- 0.56 0.002% * 0.1647% (0.55 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 65 16.78 +/- 0.56 0.001% * 0.2038% (0.68 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 65 18.93 +/- 0.72 0.000% * 0.1784% (0.60 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 65 18.18 +/- 0.47 0.000% * 0.1330% (0.45 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 65 19.79 +/- 0.77 0.000% * 0.0772% (0.26 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 888 (1.48, 6.90, 114.80 ppm): 10 chemical-shift based assignments, quality = 0.14, support = 5.36, residual support = 157.7: HG2 LYS+ 65 - HN LYS+ 65 2.92 +/- 0.52 97.097% * 61.4355% (0.14 5.42 160.02) = 98.520% kept HG LEU 67 - HN LYS+ 65 6.63 +/- 1.25 2.687% * 33.2947% (0.36 1.11 0.02) = 1.478% kept QB ALA 120 - HN LYS+ 65 11.89 +/- 0.54 0.035% * 1.0832% (0.65 0.02 0.02) = 0.001% HB2 LYS+ 74 - HN LYS+ 65 10.70 +/- 0.81 0.067% * 0.5573% (0.34 0.02 0.02) = 0.001% HB3 LEU 40 - HN LYS+ 65 13.17 +/- 1.03 0.021% * 1.1425% (0.69 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 65 13.00 +/- 0.71 0.020% * 1.0832% (0.65 0.02 0.02) = 0.000% HB3 LEU 115 - HN LYS+ 65 12.22 +/- 0.54 0.030% * 0.4707% (0.28 0.02 0.02) = 0.000% HG LEU 40 - HN LYS+ 65 12.17 +/- 0.98 0.028% * 0.4707% (0.28 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 65 15.14 +/- 0.57 0.007% * 0.2855% (0.17 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 65 15.32 +/- 1.45 0.009% * 0.1767% (0.11 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.01 A, kept. Peak 890 (1.35, 6.90, 114.80 ppm): 17 chemical-shift based assignments, quality = 0.21, support = 4.87, residual support = 141.7: HG3 LYS+ 65 - HN LYS+ 65 3.33 +/- 0.55 89.491% * 43.2727% (0.17 5.22 160.02) = 88.488% kept HB2 LEU 63 - HN LYS+ 65 5.14 +/- 0.29 9.846% * 51.1461% (0.50 2.12 1.27) = 11.507% kept HB3 ASP- 44 - HN LYS+ 65 10.66 +/- 0.42 0.114% * 0.5549% (0.58 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 65 8.74 +/- 0.44 0.369% * 0.1657% (0.17 0.02 0.02) = 0.001% QB ALA 124 - HN LYS+ 65 11.94 +/- 1.40 0.085% * 0.6284% (0.65 0.02 0.02) = 0.001% HB3 PRO 93 - HN LYS+ 65 14.99 +/- 0.34 0.014% * 0.6585% (0.68 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 65 12.79 +/- 0.68 0.037% * 0.2051% (0.21 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 65 16.44 +/- 0.63 0.008% * 0.6585% (0.68 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 65 18.39 +/- 0.30 0.004% * 0.6629% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 65 17.00 +/- 0.69 0.007% * 0.2731% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 65 18.35 +/- 0.38 0.004% * 0.3495% (0.36 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LYS+ 65 16.83 +/- 0.71 0.007% * 0.1163% (0.12 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 65 20.75 +/- 1.11 0.002% * 0.4029% (0.42 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 65 17.53 +/- 1.10 0.006% * 0.1315% (0.14 0.02 0.02) = 0.000% HB2 LEU 31 - HN LYS+ 65 20.11 +/- 0.69 0.002% * 0.2978% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 65 20.24 +/- 0.58 0.002% * 0.2493% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 65 22.69 +/- 0.88 0.001% * 0.2266% (0.24 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.01 A, kept. Peak 891 (0.40, 6.90, 114.80 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 4.73, residual support = 27.9: QB ALA 64 - HN LYS+ 65 2.64 +/- 0.25 100.000% *100.0000% (0.65 4.73 27.93) = 100.000% kept Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 892 (3.74, 6.46, 118.53 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 0.75, residual support = 7.3: HA ALA 61 - HN ALA 64 3.67 +/- 0.15 99.005% * 95.1123% (0.95 0.75 7.30) = 99.979% kept HD2 PRO 68 - HN ALA 64 8.61 +/- 0.22 0.628% * 2.1470% (0.80 0.02 0.02) = 0.014% HD3 PRO 58 - HN ALA 64 9.53 +/- 0.30 0.336% * 1.7345% (0.65 0.02 0.02) = 0.006% HA VAL 75 - HN ALA 64 14.25 +/- 0.43 0.030% * 1.0063% (0.38 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 893 (2.85, 6.46, 118.53 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 4.22, residual support = 20.0: O HA ALA 64 - HN ALA 64 2.84 +/- 0.02 96.892% * 99.5357% (0.95 4.22 19.99) = 99.996% kept HB2 PHE 72 - HN ALA 64 5.39 +/- 0.70 2.861% * 0.1109% (0.22 0.02 42.28) = 0.003% QE LYS+ 66 - HN ALA 64 7.77 +/- 0.47 0.247% * 0.1109% (0.22 0.02 7.09) = 0.000% HB3 ASN 35 - HN ALA 64 20.67 +/- 0.64 0.001% * 0.2425% (0.49 0.02 0.02) = 0.000% Distance limit 3.48 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 = 0.866, support = 4.64, residual support = 25.9: QB LYS+ 65 - HN ALA 64 4.40 +/- 0.14 63.618% * 82.1354% (0.92 4.86 27.93) = 90.122% kept QB LYS+ 66 - HN ALA 64 4.90 +/- 0.30 34.736% * 16.4744% (0.34 2.64 7.09) = 9.870% kept HB3 GLN 17 - HN ALA 64 8.81 +/- 0.58 1.084% * 0.3061% (0.84 0.02 2.45) = 0.006% HB2 LEU 71 - HN ALA 64 10.80 +/- 0.68 0.311% * 0.3466% (0.95 0.02 0.02) = 0.002% HB VAL 41 - HN ALA 64 12.27 +/- 0.55 0.139% * 0.0725% (0.20 0.02 0.02) = 0.000% HG2 PRO 93 - HN ALA 64 14.93 +/- 0.56 0.042% * 0.2222% (0.61 0.02 0.02) = 0.000% QB LYS+ 102 - HN ALA 64 17.14 +/- 0.75 0.019% * 0.3061% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ALA 64 14.92 +/- 1.02 0.046% * 0.0725% (0.20 0.02 0.02) = 0.000% QD LYS+ 81 - HN ALA 64 22.20 +/- 0.43 0.004% * 0.0642% (0.18 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 895 (1.35, 6.46, 118.53 ppm): 17 chemical-shift based assignments, quality = 0.726, support = 7.2, residual support = 54.8: HB2 LEU 63 - HN ALA 64 2.91 +/- 0.29 95.145% * 96.7957% (0.73 7.20 54.80) = 99.995% kept HG3 LYS+ 65 - HN ALA 64 5.54 +/- 0.73 3.709% * 0.0924% (0.25 0.02 27.93) = 0.004% HB VAL 42 - HN ALA 64 6.51 +/- 0.53 0.871% * 0.0924% (0.25 0.02 0.02) = 0.001% HB3 ASP- 44 - HN ALA 64 8.55 +/- 0.52 0.165% * 0.3094% (0.84 0.02 0.02) = 0.001% QB ALA 124 - HN ALA 64 11.91 +/- 1.36 0.028% * 0.3504% (0.95 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 64 13.06 +/- 0.39 0.013% * 0.3672% (0.99 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 64 11.13 +/- 0.54 0.033% * 0.1143% (0.31 0.02 0.43) = 0.000% HG LEU 98 - HN ALA 64 14.13 +/- 0.65 0.009% * 0.3672% (0.99 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 64 16.59 +/- 0.27 0.003% * 0.3696% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 64 15.93 +/- 0.43 0.004% * 0.1949% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 64 15.88 +/- 0.63 0.005% * 0.1523% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 64 15.31 +/- 0.71 0.005% * 0.0649% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 64 18.86 +/- 1.01 0.001% * 0.2247% (0.61 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 64 18.42 +/- 0.76 0.002% * 0.1661% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 64 18.34 +/- 0.54 0.002% * 0.1390% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 64 16.63 +/- 1.07 0.003% * 0.0733% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 64 20.71 +/- 0.92 0.001% * 0.1264% (0.34 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 896 (1.05, 6.46, 118.53 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 6.87, residual support = 54.8: HG LEU 63 - HN ALA 64 4.43 +/- 0.80 80.851% * 98.6092% (0.53 6.88 54.80) = 99.973% kept QD1 ILE 119 - HN ALA 64 5.76 +/- 0.62 18.781% * 0.1079% (0.20 0.02 0.02) = 0.025% QG2 VAL 108 - HN ALA 64 13.63 +/- 0.71 0.136% * 0.3307% (0.61 0.02 0.02) = 0.001% HG3 LYS+ 112 - HN ALA 64 14.66 +/- 0.96 0.077% * 0.5032% (0.92 0.02 0.02) = 0.000% HB2 LEU 104 - HN ALA 64 13.56 +/- 0.60 0.134% * 0.2444% (0.45 0.02 0.02) = 0.000% QG2 VAL 24 - HN ALA 64 18.38 +/- 0.46 0.021% * 0.2046% (0.38 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 2 structures by 0.29 A, kept. Peak 897 (0.88, 6.46, 118.53 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.81, residual support = 54.8: HB3 LEU 63 - HN ALA 64 3.57 +/- 0.45 91.086% * 99.3401% (0.97 6.81 54.80) = 99.987% kept QG1 VAL 18 - HN ALA 64 6.06 +/- 0.58 4.382% * 0.1590% (0.53 0.02 8.66) = 0.008% QG1 VAL 70 - HN ALA 64 7.05 +/- 0.54 2.241% * 0.1243% (0.41 0.02 0.02) = 0.003% QD1 LEU 123 - HN ALA 64 7.31 +/- 0.58 2.023% * 0.0673% (0.22 0.02 0.02) = 0.002% QD1 LEU 71 - HN ALA 64 10.20 +/- 1.08 0.248% * 0.0673% (0.22 0.02 0.02) = 0.000% QG1 VAL 108 - HN ALA 64 15.01 +/- 0.28 0.020% * 0.2420% (0.80 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.09 A, kept. Peak 898 (0.57, 6.46, 118.53 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 6.19, residual support = 54.8: QD2 LEU 63 - HN ALA 64 4.56 +/- 0.31 41.840% * 60.5526% (1.00 5.83 54.80) = 54.050% kept QD1 LEU 63 - HN ALA 64 4.35 +/- 0.30 55.314% * 38.9349% (0.57 6.62 54.80) = 45.946% kept QD2 LEU 115 - HN ALA 64 8.09 +/- 0.90 1.577% * 0.0518% (0.25 0.02 0.02) = 0.002% QG2 VAL 41 - HN ALA 64 9.38 +/- 0.54 0.632% * 0.1260% (0.61 0.02 0.02) = 0.002% QD1 LEU 73 - HN ALA 64 10.53 +/- 0.77 0.346% * 0.1176% (0.57 0.02 0.43) = 0.001% QD2 LEU 98 - HN ALA 64 10.95 +/- 0.46 0.232% * 0.0854% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 64 15.90 +/- 1.42 0.030% * 0.0854% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 64 15.55 +/- 0.90 0.029% * 0.0463% (0.22 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.06 A, kept. Peak 899 (0.40, 6.46, 118.53 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.22, residual support = 20.0: O QB ALA 64 - HN ALA 64 2.07 +/- 0.09 100.000% *100.0000% (0.95 4.22 19.99) = 100.000% kept Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 900 (4.22, 7.59, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.25, residual support = 42.5: O HA ASP- 62 - HN LEU 63 3.62 +/- 0.02 99.931% * 99.3636% (0.97 5.25 42.52) = 100.000% kept HA SER 117 - HN LEU 63 12.38 +/- 0.53 0.066% * 0.1612% (0.41 0.02 0.02) = 0.000% HB THR 26 - HN LEU 63 21.41 +/- 0.49 0.002% * 0.3140% (0.80 0.02 0.02) = 0.000% HA SER 82 - HN LEU 63 25.08 +/- 0.39 0.001% * 0.1612% (0.41 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 901 (3.93, 7.59, 120.97 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 1.5, residual support = 11.3: HA PHE 60 - HN LEU 63 3.28 +/- 0.19 99.702% * 92.4872% (0.69 1.50 11.34) = 99.997% kept HA ALA 120 - HN LEU 63 9.55 +/- 0.60 0.196% * 0.6124% (0.34 0.02 0.02) = 0.001% QB SER 117 - HN LEU 63 11.97 +/- 0.45 0.047% * 1.7794% (0.99 0.02 0.02) = 0.001% HA LYS+ 121 - HN LEU 63 12.69 +/- 0.57 0.033% * 1.3720% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN LEU 63 14.42 +/- 0.30 0.015% * 1.2332% (0.69 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 63 17.73 +/- 0.44 0.004% * 1.4995% (0.84 0.02 0.02) = 0.000% QB SER 48 - HN LEU 63 19.11 +/- 0.53 0.003% * 1.0164% (0.57 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 902 (3.51, 7.59, 120.97 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 7.54, residual support = 243.0: O HA LEU 63 - HN LEU 63 2.77 +/- 0.02 99.999% * 99.6052% (0.76 7.54 242.98) = 100.000% kept HA2 GLY 101 - HN LEU 63 20.36 +/- 0.65 0.001% * 0.2769% (0.80 0.02 0.02) = 0.000% HB2 HIS 22 - HN LEU 63 21.48 +/- 0.80 0.000% * 0.1179% (0.34 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 903 (2.65, 7.59, 120.97 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.25, residual support = 42.5: HB2 ASP- 62 - HN LEU 63 2.73 +/- 0.46 99.986% * 99.7495% (0.98 5.25 42.52) = 100.000% kept HB2 PRO 52 - HN LEU 63 15.28 +/- 0.83 0.005% * 0.1738% (0.45 0.02 0.02) = 0.000% QB ASP- 113 - HN LEU 63 13.93 +/- 0.46 0.009% * 0.0767% (0.20 0.02 0.02) = 0.000% Distance limit 3.78 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 3.35 +/- 0.44 99.976% * 98.9536% (0.95 5.25 42.52) = 100.000% kept HG3 MET 96 - HN LEU 63 14.20 +/- 0.44 0.020% * 0.3678% (0.92 0.02 0.77) = 0.000% HG2 GLU- 36 - HN LEU 63 22.84 +/- 1.77 0.001% * 0.2893% (0.73 0.02 0.02) = 0.000% HB3 ASP- 86 - HN LEU 63 22.20 +/- 0.56 0.001% * 0.2256% (0.57 0.02 0.02) = 0.000% HG2 GLU- 29 - HN LEU 63 23.76 +/- 1.06 0.001% * 0.1638% (0.41 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.03 A, kept. Peak 905 (1.35, 7.59, 120.97 ppm): 17 chemical-shift based assignments, quality = 0.726, support = 7.94, residual support = 243.0: O HB2 LEU 63 - HN LEU 63 2.17 +/- 0.13 99.736% * 97.0851% (0.73 7.94 242.98) = 100.000% kept HG3 LYS+ 65 - HN LEU 63 6.76 +/- 0.60 0.148% * 0.0840% (0.25 0.02 1.27) = 0.000% HB3 ASP- 44 - HN LEU 63 8.78 +/- 0.81 0.029% * 0.2815% (0.84 0.02 0.02) = 0.000% HB VAL 42 - HN LEU 63 7.68 +/- 0.55 0.067% * 0.0840% (0.25 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 63 11.50 +/- 1.15 0.007% * 0.3188% (0.95 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 63 11.89 +/- 0.34 0.004% * 0.3340% (0.99 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 63 14.73 +/- 0.75 0.001% * 0.3340% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 63 13.32 +/- 0.58 0.002% * 0.1385% (0.41 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 63 12.97 +/- 0.59 0.003% * 0.1040% (0.31 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 63 16.81 +/- 0.33 0.001% * 0.3362% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 63 15.25 +/- 0.39 0.001% * 0.1773% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 63 16.26 +/- 0.56 0.001% * 0.1265% (0.38 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 63 19.85 +/- 1.11 0.000% * 0.2044% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 63 16.20 +/- 0.65 0.001% * 0.0590% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN LEU 63 20.24 +/- 0.81 0.000% * 0.1511% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 63 19.01 +/- 1.01 0.000% * 0.0667% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 63 21.24 +/- 0.94 0.000% * 0.1149% (0.34 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 906 (1.07, 7.59, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 7.54, residual support = 243.0: HG LEU 63 - HN LEU 63 3.06 +/- 0.52 99.639% * 99.5025% (1.00 7.54 242.98) = 100.000% kept QG1 VAL 107 - HN LEU 63 8.68 +/- 0.40 0.313% * 0.0463% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN LEU 63 12.16 +/- 0.86 0.045% * 0.1920% (0.73 0.02 0.02) = 0.000% QG2 VAL 24 - HN LEU 63 19.56 +/- 0.50 0.002% * 0.2592% (0.98 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 2 structures by 0.19 A, kept. Peak 907 (0.88, 7.59, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 7.6, residual support = 243.0: O HB3 LEU 63 - HN LEU 63 3.41 +/- 0.12 95.265% * 99.4082% (0.97 7.60 242.98) = 99.996% kept QD1 LEU 123 - HN LEU 63 6.15 +/- 0.57 3.182% * 0.0604% (0.22 0.02 0.02) = 0.002% QG1 VAL 18 - HN LEU 63 7.57 +/- 0.50 0.911% * 0.1426% (0.53 0.02 0.02) = 0.001% QG1 VAL 70 - HN LEU 63 8.17 +/- 0.46 0.566% * 0.1114% (0.41 0.02 0.02) = 0.001% QG1 VAL 108 - HN LEU 63 14.05 +/- 0.26 0.020% * 0.2171% (0.80 0.02 0.02) = 0.000% QD1 LEU 71 - HN LEU 63 12.24 +/- 1.04 0.057% * 0.0604% (0.22 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 908 (0.58, 7.59, 120.97 ppm): 9 chemical-shift based assignments, quality = 0.87, support = 6.99, residual support = 243.0: QD1 LEU 63 - HN LEU 63 3.49 +/- 0.34 56.093% * 48.0987% (0.90 6.57 242.98) = 56.445% kept QD2 LEU 63 - HN LEU 63 3.70 +/- 0.69 40.474% * 51.4302% (0.84 7.54 242.98) = 43.549% kept QD2 LEU 115 - HN LEU 63 5.96 +/- 0.89 3.258% * 0.0925% (0.57 0.02 0.02) = 0.006% QD1 LEU 73 - HN LEU 63 12.12 +/- 0.76 0.033% * 0.1465% (0.90 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 63 10.91 +/- 0.55 0.063% * 0.0454% (0.28 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 63 12.26 +/- 0.77 0.030% * 0.0504% (0.31 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 63 11.68 +/- 0.45 0.039% * 0.0252% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 63 16.65 +/- 0.91 0.005% * 0.0859% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 63 16.93 +/- 1.47 0.005% * 0.0252% (0.15 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 909 (2.65, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.845, support = 3.84, residual support = 41.0: O HB2 ASP- 62 - HN ASP- 62 2.71 +/- 0.25 99.989% * 99.6576% (0.84 3.84 41.03) = 100.000% kept HB2 PRO 52 - HN ASP- 62 14.32 +/- 0.85 0.005% * 0.2375% (0.39 0.02 0.02) = 0.000% QB ASP- 113 - HN ASP- 62 14.21 +/- 0.50 0.006% * 0.1048% (0.17 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.02 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 2.31 +/- 0.18 99.999% * 98.5738% (0.82 3.84 41.03) = 100.000% kept HG3 MET 96 - HN ASP- 62 15.78 +/- 0.42 0.001% * 0.5013% (0.80 0.02 0.02) = 0.000% HB3 ASP- 86 - HN ASP- 62 23.08 +/- 0.45 0.000% * 0.3074% (0.49 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 62 24.42 +/- 1.77 0.000% * 0.3943% (0.63 0.02 0.02) = 0.000% HG2 GLU- 29 - HN ASP- 62 24.47 +/- 1.04 0.000% * 0.2232% (0.35 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 911 (1.84, 7.86, 120.86 ppm): 14 chemical-shift based assignments, quality = 0.366, support = 0.0193, residual support = 0.0193: QB LYS+ 66 - HN ASP- 62 6.10 +/- 0.40 90.136% * 5.0993% (0.32 0.02 0.02) = 83.438% kept HG LEU 123 - HN ASP- 62 10.37 +/- 0.81 4.194% * 12.8527% (0.82 0.02 0.02) = 9.786% kept HG3 PRO 68 - HN ASP- 62 13.04 +/- 0.24 0.979% * 8.7895% (0.56 0.02 0.02) = 1.562% kept HG2 ARG+ 54 - HN ASP- 62 12.88 +/- 0.57 1.118% * 7.6923% (0.49 0.02 0.02) = 1.561% kept HB3 ASP- 105 - HN ASP- 62 13.95 +/- 0.66 0.729% * 7.1484% (0.45 0.02 0.02) = 0.946% HB3 PRO 52 - HN ASP- 62 15.71 +/- 0.82 0.346% * 12.8527% (0.82 0.02 0.02) = 0.807% HG2 PRO 93 - HN ASP- 62 12.99 +/- 0.55 1.076% * 2.3795% (0.15 0.02 0.02) = 0.465% HB VAL 41 - HN ASP- 62 15.70 +/- 0.56 0.328% * 7.6923% (0.49 0.02 0.02) = 0.458% QB LYS+ 106 - HN ASP- 62 14.03 +/- 0.34 0.655% * 3.3879% (0.21 0.02 0.02) = 0.403% HG12 ILE 103 - HN ASP- 62 17.97 +/- 0.49 0.146% * 9.8662% (0.63 0.02 0.02) = 0.261% QB LYS+ 33 - HN ASP- 62 18.42 +/- 0.67 0.129% * 5.5858% (0.35 0.02 0.02) = 0.130% HB ILE 103 - HN ASP- 62 20.00 +/- 0.39 0.077% * 8.2409% (0.52 0.02 0.02) = 0.115% HB3 GLN 90 - HN ASP- 62 21.96 +/- 0.64 0.044% * 4.6346% (0.29 0.02 0.02) = 0.037% QB LYS+ 81 - HN ASP- 62 21.95 +/- 0.46 0.043% * 3.7777% (0.24 0.02 0.02) = 0.030% Distance limit 4.18 A violated in 20 structures by 1.85 A, eliminated. Peak unassigned. Peak 912 (1.42, 7.86, 120.86 ppm): 12 chemical-shift based assignments, quality = 0.796, support = 2.79, residual support = 8.32: QB ALA 61 - HN ASP- 62 2.69 +/- 0.16 98.450% * 94.7960% (0.80 2.79 8.32) = 99.992% kept QG LYS+ 66 - HN ASP- 62 5.92 +/- 1.06 1.444% * 0.4468% (0.52 0.02 0.02) = 0.007% HB3 LEU 67 - HN ASP- 62 9.91 +/- 0.43 0.042% * 0.5898% (0.69 0.02 0.02) = 0.000% QB ALA 110 - HN ASP- 62 11.04 +/- 0.49 0.023% * 0.7366% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 11.45 +/- 0.88 0.022% * 0.3585% (0.42 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 14.39 +/- 0.81 0.005% * 0.7301% (0.85 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 13.73 +/- 0.53 0.006% * 0.3028% (0.35 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 15.61 +/- 1.10 0.003% * 0.3875% (0.45 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 15.55 +/- 0.60 0.003% * 0.1837% (0.21 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 19.94 +/- 1.25 0.001% * 0.7349% (0.86 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 20.67 +/- 1.16 0.001% * 0.5060% (0.59 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 23.11 +/- 1.04 0.000% * 0.2273% (0.27 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 913 (1.82, 7.59, 120.97 ppm): 10 chemical-shift based assignments, quality = 0.868, support = 1.71, residual support = 4.08: QB LYS+ 66 - HN LEU 63 4.62 +/- 0.34 56.109% * 48.1867% (0.95 1.55 6.18) = 57.194% kept QB LYS+ 65 - HN LEU 63 4.87 +/- 0.28 41.689% * 48.5248% (0.76 1.93 1.27) = 42.793% kept HG LEU 123 - HN LEU 63 8.57 +/- 0.83 1.585% * 0.2466% (0.38 0.02 0.02) = 0.008% HG2 PRO 93 - HN LEU 63 13.49 +/- 0.51 0.088% * 0.6511% (0.99 0.02 0.02) = 0.001% HB2 LEU 71 - HN LEU 63 13.06 +/- 0.61 0.107% * 0.4770% (0.73 0.02 0.02) = 0.001% HB3 GLN 17 - HN LEU 63 11.27 +/- 0.70 0.277% * 0.1463% (0.22 0.02 0.02) = 0.001% HB VAL 41 - HN LEU 63 13.94 +/- 0.52 0.072% * 0.5260% (0.80 0.02 0.02) = 0.001% HG12 ILE 103 - HN LEU 63 16.12 +/- 0.53 0.030% * 0.4250% (0.65 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 63 17.53 +/- 0.67 0.018% * 0.5699% (0.87 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 63 16.77 +/- 0.79 0.024% * 0.2466% (0.38 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 914 (3.93, 7.72, 117.18 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 4.98, residual support = 41.9: O HA PHE 60 - HN ALA 61 3.62 +/- 0.02 99.818% * 97.6124% (0.69 4.98 41.87) = 99.999% kept HB THR 94 - HN ALA 61 12.87 +/- 0.38 0.050% * 0.3919% (0.69 0.02 0.02) = 0.000% QB SER 117 - HN ALA 61 13.78 +/- 0.41 0.033% * 0.5655% (0.99 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 61 14.21 +/- 0.48 0.028% * 0.4765% (0.84 0.02 0.02) = 0.000% HA ALA 120 - HN ALA 61 13.21 +/- 0.43 0.043% * 0.1946% (0.34 0.02 0.02) = 0.000% HA LYS+ 121 - HN ALA 61 16.16 +/- 0.33 0.013% * 0.4360% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN ALA 61 15.73 +/- 0.56 0.015% * 0.3230% (0.57 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 915 (3.74, 7.72, 117.18 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.77, residual support = 18.0: O HA ALA 61 - HN ALA 61 2.79 +/- 0.03 98.142% * 98.6259% (0.95 2.77 17.98) = 99.991% kept HD3 PRO 58 - HN ALA 61 5.44 +/- 0.19 1.839% * 0.4876% (0.65 0.02 1.01) = 0.009% HD2 PRO 68 - HN ALA 61 13.10 +/- 0.17 0.009% * 0.6036% (0.80 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 61 12.88 +/- 0.59 0.011% * 0.2829% (0.38 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 916 (3.41, 7.72, 117.18 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.91, residual support = 41.9: HB2 PHE 60 - HN ALA 61 2.93 +/- 0.48 99.775% * 99.4686% (0.84 4.91 41.87) = 100.000% kept HB THR 46 - HN ALA 61 8.76 +/- 0.66 0.221% * 0.0961% (0.20 0.02 0.02) = 0.000% HB2 TRP 87 - HN ALA 61 17.25 +/- 0.55 0.004% * 0.4353% (0.90 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 917 (2.97, 7.72, 117.18 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 4.98, residual support = 41.9: HB3 PHE 60 - HN ALA 61 3.56 +/- 0.53 99.912% * 99.1895% (0.98 4.98 41.87) = 100.000% kept HB2 PHE 97 - HN ALA 61 13.28 +/- 0.47 0.051% * 0.1670% (0.41 0.02 0.02) = 0.000% QE LYS+ 106 - HN ALA 61 15.55 +/- 0.67 0.020% * 0.3524% (0.87 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 61 16.46 +/- 0.68 0.014% * 0.1525% (0.38 0.02 0.02) = 0.000% HB2 ASN 35 - HN ALA 61 22.00 +/- 0.68 0.002% * 0.1386% (0.34 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.02 A, kept. Peak 918 (1.44, 7.72, 117.18 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 4.02, residual support = 18.0: O QB ALA 61 - HN ALA 61 2.11 +/- 0.07 99.903% * 95.4816% (0.73 4.02 17.98) = 99.999% kept QG LYS+ 66 - HN ALA 61 8.08 +/- 0.97 0.041% * 0.6411% (0.98 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 61 8.57 +/- 0.61 0.027% * 0.3967% (0.61 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 61 10.89 +/- 0.56 0.006% * 0.5673% (0.87 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 61 9.98 +/- 0.51 0.010% * 0.3183% (0.49 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 61 10.84 +/- 0.99 0.007% * 0.3183% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 61 12.41 +/- 0.59 0.003% * 0.6482% (0.99 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 61 13.94 +/- 0.96 0.001% * 0.3967% (0.61 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 61 13.12 +/- 0.75 0.002% * 0.2689% (0.41 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 61 17.55 +/- 1.27 0.000% * 0.3441% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 61 22.87 +/- 0.98 0.000% * 0.6187% (0.95 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 920 (3.72, 7.25, 119.50 ppm): 4 chemical-shift based assignments, quality = 0.756, support = 6.07, residual support = 37.6: HD3 PRO 58 - HN PHE 59 2.27 +/- 0.01 99.871% * 99.4969% (0.76 6.07 37.64) = 100.000% kept HA ALA 61 - HN PHE 59 6.89 +/- 0.15 0.127% * 0.1141% (0.26 0.02 0.42) = 0.000% HA VAL 75 - HN PHE 59 15.28 +/- 0.63 0.001% * 0.3228% (0.74 0.02 0.02) = 0.000% HD2 PRO 68 - HN PHE 59 15.36 +/- 0.41 0.001% * 0.0662% (0.15 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 921 (3.33, 7.25, 119.50 ppm): 6 chemical-shift based assignments, quality = 0.765, support = 4.37, residual support = 55.0: O HB2 PHE 59 - HN PHE 59 2.29 +/- 0.26 99.717% * 98.1848% (0.76 4.37 54.98) = 99.999% kept QB PHE 55 - HN PHE 59 6.47 +/- 0.43 0.220% * 0.4289% (0.73 0.02 0.02) = 0.001% HB3 CYS 53 - HN PHE 59 8.85 +/- 0.78 0.037% * 0.3114% (0.53 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN PHE 59 10.33 +/- 0.94 0.015% * 0.2750% (0.47 0.02 0.02) = 0.000% HD3 PRO 93 - HN PHE 59 11.34 +/- 0.39 0.008% * 0.3933% (0.67 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 59 14.26 +/- 0.24 0.002% * 0.4066% (0.69 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 922 (3.17, 7.25, 119.50 ppm): 3 chemical-shift based assignments, quality = 0.669, support = 4.98, residual support = 55.0: O HB3 PHE 59 - HN PHE 59 2.49 +/- 0.30 99.920% * 99.8371% (0.67 4.98 54.98) = 100.000% kept HB2 PHE 95 - HN PHE 59 8.60 +/- 0.53 0.078% * 0.0714% (0.12 0.02 0.02) = 0.000% HB3 TRP 49 - HN PHE 59 17.18 +/- 0.49 0.001% * 0.0915% (0.15 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.01 A, kept. Peak 923 (2.38, 7.25, 119.50 ppm): 6 chemical-shift based assignments, quality = 0.192, support = 6.27, residual support = 37.6: O HB2 PRO 58 - HN PHE 59 3.48 +/- 0.39 99.286% * 95.4418% (0.19 6.27 37.64) = 99.992% kept HB2 GLN 116 - HN PHE 59 8.66 +/- 0.62 0.672% * 1.0200% (0.64 0.02 0.02) = 0.007% HB3 PHE 97 - HN PHE 59 13.58 +/- 0.43 0.036% * 0.8388% (0.53 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 59 19.32 +/- 0.86 0.004% * 0.9778% (0.62 0.02 0.02) = 0.000% HB2 GLU- 100 - HN PHE 59 23.56 +/- 0.51 0.001% * 1.1272% (0.71 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 59 23.93 +/- 0.83 0.001% * 0.5944% (0.38 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.02 A, kept. Peak 924 (2.08, 7.25, 119.50 ppm): 8 chemical-shift based assignments, quality = 0.756, support = 6.27, residual support = 37.6: HG2 PRO 58 - HN PHE 59 2.84 +/- 0.13 99.740% * 98.7219% (0.76 6.27 37.64) = 100.000% kept HB2 PRO 93 - HN PHE 59 8.56 +/- 0.53 0.150% * 0.1321% (0.32 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN PHE 59 9.47 +/- 0.63 0.083% * 0.0563% (0.14 0.02 0.02) = 0.000% HG3 PRO 52 - HN PHE 59 12.67 +/- 0.90 0.014% * 0.3150% (0.76 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 59 13.27 +/- 0.70 0.010% * 0.0435% (0.10 0.02 0.02) = 0.000% HB2 GLU- 14 - HN PHE 59 21.60 +/- 1.53 0.001% * 0.3206% (0.77 0.02 0.02) = 0.000% HB2 PRO 68 - HN PHE 59 17.55 +/- 0.49 0.002% * 0.0893% (0.21 0.02 0.02) = 0.000% HG2 MET 11 - HN PHE 59 29.05 +/- 2.58 0.000% * 0.3213% (0.77 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 925 (1.90, 7.25, 119.50 ppm): 8 chemical-shift based assignments, quality = 0.686, support = 6.22, residual support = 37.4: O HB3 PRO 58 - HN PHE 59 4.04 +/- 0.36 88.524% * 90.5768% (0.69 6.27 37.64) = 98.825% kept HB ILE 56 - HN PHE 59 5.78 +/- 0.22 11.342% * 8.4021% (0.19 2.09 17.80) = 1.175% kept HB2 MET 92 - HN PHE 59 14.43 +/- 0.47 0.048% * 0.2340% (0.56 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 59 13.61 +/- 0.50 0.070% * 0.0803% (0.19 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 59 19.34 +/- 0.68 0.009% * 0.1824% (0.44 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 59 21.30 +/- 1.35 0.005% * 0.1695% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 59 25.06 +/- 0.45 0.002% * 0.1209% (0.29 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 59 29.29 +/- 2.75 0.001% * 0.2340% (0.56 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.34 A, kept. Peak 926 (1.71, 7.25, 119.50 ppm): 9 chemical-shift based assignments, quality = 0.669, support = 4.22, residual support = 17.8: QG1 ILE 56 - HN PHE 59 4.57 +/- 0.24 99.102% * 97.7110% (0.67 4.22 17.80) = 99.998% kept HB3 MET 92 - HN PHE 59 12.77 +/- 0.40 0.225% * 0.2391% (0.35 0.02 0.02) = 0.001% QD LYS+ 106 - HN PHE 59 14.48 +/- 0.66 0.107% * 0.4271% (0.62 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN PHE 59 12.87 +/- 0.63 0.212% * 0.1819% (0.26 0.02 0.02) = 0.000% HB2 LEU 73 - HN PHE 59 14.93 +/- 0.72 0.090% * 0.3235% (0.47 0.02 0.02) = 0.000% QD LYS+ 99 - HN PHE 59 17.02 +/- 0.46 0.039% * 0.4455% (0.64 0.02 0.02) = 0.000% HB2 LEU 123 - HN PHE 59 13.48 +/- 0.62 0.156% * 0.0823% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN PHE 59 18.28 +/- 0.78 0.027% * 0.4076% (0.59 0.02 0.02) = 0.000% HB ILE 89 - HN PHE 59 16.86 +/- 0.43 0.042% * 0.1819% (0.26 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 1 structures by 0.39 A, kept. Peak 927 (3.76, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.35, support = 0.02, residual support = 1.93: HA ALA 61 - HN ALA 57 8.37 +/- 0.36 98.635% * 14.7090% (0.34 0.02 1.98) = 97.431% kept HD2 PRO 68 - HN ALA 57 18.51 +/- 0.42 0.856% * 22.6869% (0.53 0.02 0.02) = 1.305% kept HA VAL 24 - HN ALA 57 21.31 +/- 0.74 0.396% * 41.6148% (0.97 0.02 0.02) = 1.106% kept HA LYS+ 38 - HN ALA 57 26.06 +/- 0.74 0.113% * 20.9893% (0.49 0.02 0.02) = 0.159% Distance limit 3.41 A violated in 20 structures by 4.94 A, eliminated. Peak unassigned. Peak 928 (3.36, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.361, support = 0.02, residual support = 0.02: HB3 CYS 53 - HN ALA 57 5.86 +/- 0.93 64.434% * 30.3140% (0.34 0.02 0.02) = 61.965% kept HD2 ARG+ 54 - HN ALA 57 6.98 +/- 1.28 30.277% * 36.5352% (0.41 0.02 0.02) = 35.093% kept HD3 PRO 93 - HN ALA 57 9.13 +/- 0.41 5.153% * 17.5871% (0.20 0.02 0.02) = 2.875% kept HD3 PRO 68 - HN ALA 57 17.41 +/- 0.40 0.136% * 15.5637% (0.18 0.02 0.02) = 0.067% Distance limit 4.34 A violated in 16 structures by 1.03 A, eliminated. Peak unassigned. Peak 929 (1.90, 7.41, 127.14 ppm): 8 chemical-shift based assignments, quality = 0.567, support = 4.51, residual support = 25.3: HB ILE 56 - HN ALA 57 4.23 +/- 0.19 76.548% * 23.6537% (0.25 4.79 25.28) = 50.892% kept HB3 PRO 58 - HN ALA 57 5.19 +/- 0.18 23.268% * 75.0907% (0.90 4.23 25.26) = 49.107% kept HB2 MET 92 - HN ALA 57 12.68 +/- 0.68 0.113% * 0.2877% (0.73 0.02 0.02) = 0.001% HB3 MET 96 - HN ALA 57 14.53 +/- 0.90 0.058% * 0.0988% (0.25 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 57 20.07 +/- 0.67 0.007% * 0.2243% (0.57 0.02 0.02) = 0.000% HB3 GLU- 14 - HN ALA 57 22.32 +/- 1.61 0.004% * 0.2084% (0.53 0.02 0.02) = 0.000% HG3 MET 11 - HN ALA 57 30.58 +/- 3.11 0.001% * 0.2877% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 57 27.55 +/- 0.77 0.001% * 0.1487% (0.38 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.04 A, kept. Peak 930 (1.64, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 4.58, residual support = 23.2: O QB ALA 57 - HN ALA 57 2.19 +/- 0.26 99.962% * 97.7426% (0.92 4.58 23.21) = 100.000% kept HD2 LYS+ 74 - HN ALA 57 9.45 +/- 0.58 0.022% * 0.4581% (0.99 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 57 11.35 +/- 0.86 0.012% * 0.2250% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 57 14.18 +/- 0.46 0.002% * 0.4145% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 57 16.28 +/- 0.67 0.001% * 0.2432% (0.53 0.02 0.02) = 0.000% HB3 LEU 123 - HN ALA 57 17.55 +/- 0.72 0.001% * 0.2990% (0.65 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 57 19.39 +/- 0.78 0.000% * 0.1900% (0.41 0.02 0.02) = 0.000% QD LYS+ 33 - HN ALA 57 22.09 +/- 1.21 0.000% * 0.2990% (0.65 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 57 26.55 +/- 0.71 0.000% * 0.1285% (0.28 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.01 A, kept. Peak 931 (1.26, 7.41, 127.14 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 4.79, residual support = 25.3: QG2 ILE 56 - HN ALA 57 3.38 +/- 0.20 99.795% * 97.2053% (0.87 4.79 25.28) = 99.999% kept HG2 LYS+ 74 - HN ALA 57 10.34 +/- 0.86 0.151% * 0.2098% (0.45 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 57 13.25 +/- 0.93 0.033% * 0.4517% (0.97 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 57 18.56 +/- 0.60 0.004% * 0.4517% (0.97 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 57 17.71 +/- 0.60 0.005% * 0.3215% (0.69 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 57 18.02 +/- 0.60 0.005% * 0.3215% (0.69 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 57 19.60 +/- 1.26 0.003% * 0.1924% (0.41 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 57 19.21 +/- 0.58 0.003% * 0.1596% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 57 22.71 +/- 1.26 0.001% * 0.2278% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 57 28.75 +/- 0.78 0.000% * 0.4587% (0.98 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.03 A, kept. Peak 932 (2.88, 7.68, 113.30 ppm): 5 chemical-shift based assignments, quality = 0.363, support = 3.63, residual support = 61.5: O HB2 ASN 69 - HD21 ASN 69 2.54 +/- 0.28 99.947% * 98.2909% (0.36 3.63 61.50) = 100.000% kept QE LYS+ 66 - HD21 ASN 69 10.45 +/- 1.98 0.050% * 0.6992% (0.47 0.02 0.02) = 0.000% HB3 ASN 35 - HD21 ASN 69 16.29 +/- 2.02 0.002% * 0.4404% (0.30 0.02 0.02) = 0.000% HB2 ASP- 76 - HD21 ASN 69 24.84 +/- 0.68 0.000% * 0.4404% (0.30 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 69 28.43 +/- 0.84 0.000% * 0.1292% (0.09 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.01 A, kept. Peak 933 (0.88, 7.68, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.316, support = 4.13, residual support = 27.8: QG1 VAL 70 - HD21 ASN 69 3.44 +/- 0.92 88.921% * 94.6109% (0.32 4.15 27.92) = 99.599% kept QD1 LEU 71 - HD21 ASN 69 7.93 +/- 1.87 10.359% * 3.2354% (0.19 0.24 0.02) = 0.397% HB3 LEU 63 - HD21 ASN 69 10.41 +/- 1.14 0.193% * 0.8051% (0.56 0.02 0.02) = 0.002% QD1 LEU 123 - HD21 ASN 69 9.50 +/- 1.37 0.439% * 0.2746% (0.19 0.02 0.02) = 0.001% QG1 VAL 18 - HD21 ASN 69 12.16 +/- 1.05 0.086% * 0.5531% (0.39 0.02 0.02) = 0.001% QG1 VAL 108 - HD21 ASN 69 20.84 +/- 0.77 0.003% * 0.5209% (0.36 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 2 structures by 0.08 A, kept. Peak 934 (4.37, 7.68, 113.30 ppm): 7 chemical-shift based assignments, quality = 0.391, support = 0.0198, residual support = 0.0198: HA LEU 123 - HD21 ASN 69 10.35 +/- 1.19 25.973% * 14.3693% (0.39 0.02 0.02) = 39.430% kept HA LYS+ 99 - HD21 ASN 69 10.26 +/- 1.57 17.745% * 19.7883% (0.53 0.02 0.02) = 37.098% kept HA LEU 40 - HD21 ASN 69 8.72 +/- 1.62 50.987% * 2.8311% (0.08 0.02 0.02) = 15.250% kept HA ASN 35 - HD21 ASN 69 13.93 +/- 1.98 3.140% * 17.4728% (0.47 0.02 0.02) = 5.796% kept HA PHE 59 - HD21 ASN 69 15.95 +/- 1.21 1.676% * 8.6000% (0.23 0.02 0.02) = 1.523% kept HA ILE 56 - HD21 ASN 69 20.46 +/- 0.97 0.332% * 16.7505% (0.45 0.02 0.02) = 0.588% HA ASP- 113 - HD21 ASN 69 23.42 +/- 1.12 0.148% * 20.1881% (0.54 0.02 0.02) = 0.316% Distance limit 4.67 A violated in 20 structures by 2.92 A, eliminated. Peak unassigned. Peak 935 (3.33, 7.59, 115.08 ppm): 12 chemical-shift based assignments, quality = 0.964, support = 4.27, residual support = 16.0: QB PHE 55 - HN ILE 56 3.14 +/- 0.41 87.830% * 97.6876% (0.97 4.28 15.97) = 99.939% kept HB3 CYS 53 - HN ILE 56 4.97 +/- 0.35 6.782% * 0.4569% (0.97 0.02 0.02) = 0.036% HB2 PHE 59 - HN ILE 56 5.86 +/- 0.71 3.202% * 0.3618% (0.76 0.02 17.80) = 0.013% HD2 ARG+ 54 - HN ILE 56 6.73 +/- 0.40 1.300% * 0.4370% (0.92 0.02 0.02) = 0.007% HD3 PRO 93 - HN ILE 56 6.95 +/- 0.60 0.872% * 0.4723% (1.00 0.02 0.02) = 0.005% HD3 PRO 68 - HN ILE 56 19.46 +/- 0.50 0.002% * 0.4692% (0.99 0.02 0.02) = 0.000% HD3 PRO 93 - HZ2 TRP 87 17.50 +/- 0.36 0.004% * 0.0205% (0.04 0.02 0.02) = 0.000% HB3 CYS 53 - HZ2 TRP 87 17.77 +/- 0.74 0.003% * 0.0198% (0.04 0.02 0.02) = 0.000% HB2 PHE 59 - HZ2 TRP 87 17.81 +/- 0.81 0.003% * 0.0157% (0.03 0.02 0.02) = 0.000% QB PHE 55 - HZ2 TRP 87 20.54 +/- 1.04 0.001% * 0.0198% (0.04 0.02 0.02) = 0.000% HD3 PRO 68 - HZ2 TRP 87 21.75 +/- 0.86 0.001% * 0.0204% (0.04 0.02 0.02) = 0.000% HD2 ARG+ 54 - HZ2 TRP 87 25.03 +/- 0.82 0.000% * 0.0190% (0.04 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.11 A, kept. Peak 936 (1.89, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.867, support = 6.02, residual support = 117.1: O HB ILE 56 - HN ILE 56 2.35 +/- 0.14 98.693% * 97.6419% (0.87 6.02 117.13) = 99.999% kept HG2 ARG+ 54 - HN ILE 56 5.63 +/- 0.85 1.065% * 0.0655% (0.18 0.02 0.02) = 0.001% HB3 PRO 58 - HN ILE 56 7.30 +/- 0.38 0.114% * 0.2996% (0.80 0.02 0.02) = 0.000% HB2 MET 92 - HN ILE 56 10.54 +/- 0.75 0.016% * 0.3539% (0.95 0.02 0.02) = 0.000% QB LYS+ 106 - HN ILE 56 13.16 +/- 0.54 0.004% * 0.1677% (0.45 0.02 0.02) = 0.000% HB3 GLN 30 - HZ2 TRP 87 8.86 +/- 0.36 0.037% * 0.0162% (0.04 0.02 0.02) = 0.000% QB LYS+ 106 - HZ2 TRP 87 9.70 +/- 0.47 0.023% * 0.0073% (0.02 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 56 16.60 +/- 0.81 0.001% * 0.1276% (0.34 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 56 18.13 +/- 0.71 0.001% * 0.1538% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HN ILE 56 21.10 +/- 0.59 0.000% * 0.3733% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ILE 56 16.17 +/- 0.57 0.001% * 0.0740% (0.20 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 87 9.90 +/- 0.76 0.023% * 0.0025% (0.01 0.02 0.02) = 0.000% QB LYS+ 81 - HZ2 TRP 87 11.49 +/- 0.25 0.008% * 0.0067% (0.02 0.02 0.02) = 0.000% HB3 GLN 90 - HZ2 TRP 87 12.66 +/- 1.06 0.005% * 0.0055% (0.01 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 87 12.12 +/- 0.44 0.006% * 0.0045% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 38 - HZ2 TRP 87 16.00 +/- 0.59 0.001% * 0.0157% (0.04 0.02 0.02) = 0.000% HB2 MET 92 - HZ2 TRP 87 16.79 +/- 0.20 0.001% * 0.0154% (0.04 0.02 0.02) = 0.000% HB ILE 103 - HN ILE 56 21.13 +/- 0.59 0.000% * 0.0577% (0.15 0.02 0.02) = 0.000% QB LYS+ 33 - HN ILE 56 23.11 +/- 0.56 0.000% * 0.1040% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ILE 56 28.61 +/- 0.49 0.000% * 0.3610% (0.97 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 56 22.02 +/- 0.59 0.000% * 0.0506% (0.14 0.02 0.02) = 0.000% HB ILE 56 - HZ2 TRP 87 18.57 +/- 0.67 0.000% * 0.0141% (0.04 0.02 0.02) = 0.000% HB3 ASP- 105 - HZ2 TRP 87 14.78 +/- 0.62 0.002% * 0.0032% (0.01 0.02 0.02) = 0.000% HB3 PRO 58 - HZ2 TRP 87 22.99 +/- 0.65 0.000% * 0.0130% (0.03 0.02 0.02) = 0.000% HG3 MET 11 - HN ILE 56 32.69 +/- 3.27 0.000% * 0.0577% (0.15 0.02 0.02) = 0.000% HG2 ARG+ 54 - HZ2 TRP 87 23.26 +/- 0.68 0.000% * 0.0028% (0.01 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 87 22.93 +/- 0.98 0.000% * 0.0022% (0.01 0.02 0.02) = 0.000% HG3 MET 11 - HZ2 TRP 87 27.80 +/- 3.32 0.000% * 0.0025% (0.01 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 937 (1.71, 7.59, 115.08 ppm): 18 chemical-shift based assignments, quality = 0.867, support = 5.17, residual support = 117.1: QG1 ILE 56 - HN ILE 56 4.10 +/- 0.08 95.537% * 98.0275% (0.87 5.17 117.13) = 99.997% kept HB3 MET 92 - HN ILE 56 9.06 +/- 0.71 1.021% * 0.1958% (0.45 0.02 0.02) = 0.002% HD2 LYS+ 111 - HN ILE 56 11.31 +/- 0.51 0.230% * 0.1490% (0.34 0.02 2.27) = 0.000% HB2 LEU 73 - HZ2 TRP 87 8.46 +/- 0.56 1.413% * 0.0115% (0.03 0.02 0.02) = 0.000% QD LYS+ 106 - HN ILE 56 15.09 +/- 0.79 0.041% * 0.3498% (0.80 0.02 0.02) = 0.000% HB ILE 89 - HZ2 TRP 87 8.65 +/- 0.18 1.098% * 0.0065% (0.01 0.02 18.00) = 0.000% HB ILE 89 - HN ILE 56 15.07 +/- 0.60 0.041% * 0.1490% (0.34 0.02 0.02) = 0.000% HB2 LEU 73 - HN ILE 56 16.52 +/- 0.55 0.023% * 0.2649% (0.61 0.02 0.02) = 0.000% QD LYS+ 106 - HZ2 TRP 87 10.84 +/- 1.38 0.393% * 0.0152% (0.03 0.02 0.02) = 0.000% QD LYS+ 99 - HN ILE 56 20.56 +/- 0.45 0.006% * 0.3649% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN ILE 56 21.82 +/- 0.73 0.004% * 0.3338% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 99 - HZ2 TRP 87 13.86 +/- 0.61 0.067% * 0.0145% (0.03 0.02 0.02) = 0.000% HB2 LEU 123 - HN ILE 56 18.24 +/- 0.61 0.013% * 0.0674% (0.15 0.02 0.02) = 0.000% QD LYS+ 99 - HZ2 TRP 87 14.63 +/- 0.52 0.048% * 0.0158% (0.04 0.02 0.02) = 0.000% QG1 ILE 56 - HZ2 TRP 87 15.31 +/- 0.49 0.036% * 0.0164% (0.04 0.02 0.02) = 0.000% HB3 MET 92 - HZ2 TRP 87 16.37 +/- 0.29 0.024% * 0.0085% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 111 - HZ2 TRP 87 23.13 +/- 0.61 0.003% * 0.0065% (0.01 0.02 0.02) = 0.000% HB2 LEU 123 - HZ2 TRP 87 23.40 +/- 0.67 0.003% * 0.0029% (0.01 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.29 A, kept. Peak 938 (1.45, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.245, support = 0.869, residual support = 5.74: QB ALA 110 - HN ILE 56 4.06 +/- 0.49 88.370% * 24.5100% (0.20 0.91 6.23) = 92.142% kept HB3 LEU 115 - HN ILE 56 7.24 +/- 0.44 3.129% * 45.5030% (0.92 0.36 0.02) = 6.058% kept HG LEU 115 - HN ILE 56 7.70 +/- 0.94 3.196% * 12.2958% (0.38 0.24 0.02) = 1.672% kept QB ALA 61 - HN ILE 56 7.66 +/- 0.50 2.446% * 1.0165% (0.38 0.02 0.02) = 0.106% QG LYS+ 66 - HN ILE 56 13.68 +/- 1.00 0.089% * 1.9667% (0.73 0.02 0.02) = 0.007% HG LEU 73 - HZ2 TRP 87 9.01 +/- 0.87 0.929% * 0.1054% (0.04 0.02 0.02) = 0.004% QB ALA 120 - HN ILE 56 13.76 +/- 0.40 0.068% * 1.0165% (0.38 0.02 0.02) = 0.003% HG LEU 73 - HN ILE 56 17.74 +/- 0.45 0.015% * 2.4290% (0.90 0.02 0.02) = 0.002% HG LEU 80 - HZ2 TRP 87 8.95 +/- 1.21 1.317% * 0.0262% (0.01 0.02 0.02) = 0.001% HG LEU 67 - HN ILE 56 17.95 +/- 0.98 0.014% * 2.2623% (0.84 0.02 0.02) = 0.001% HG LEU 40 - HN ILE 56 19.41 +/- 0.79 0.008% * 2.5002% (0.92 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 56 18.11 +/- 0.65 0.013% * 1.4250% (0.53 0.02 0.02) = 0.001% HG2 LYS+ 102 - HZ2 TRP 87 13.23 +/- 0.90 0.090% * 0.1134% (0.04 0.02 0.02) = 0.000% HG LEU 40 - HZ2 TRP 87 13.42 +/- 0.94 0.082% * 0.1085% (0.04 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 56 18.78 +/- 1.28 0.012% * 0.6030% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 56 26.29 +/- 1.01 0.001% * 2.6138% (0.97 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 56 19.56 +/- 0.61 0.008% * 0.4179% (0.15 0.02 0.02) = 0.000% HB3 LEU 40 - HN ILE 56 21.21 +/- 0.60 0.005% * 0.5360% (0.20 0.02 0.02) = 0.000% HB3 LEU 115 - HZ2 TRP 87 18.07 +/- 0.51 0.013% * 0.1085% (0.04 0.02 0.02) = 0.000% HB3 LEU 40 - HZ2 TRP 87 14.55 +/- 0.77 0.049% * 0.0233% (0.01 0.02 0.02) = 0.000% HG12 ILE 19 - HZ2 TRP 87 14.43 +/- 0.86 0.055% * 0.0181% (0.01 0.02 0.02) = 0.000% QB ALA 61 - HZ2 TRP 87 16.67 +/- 0.52 0.022% * 0.0441% (0.02 0.02 0.02) = 0.000% HG LEU 67 - HZ2 TRP 87 19.44 +/- 0.78 0.008% * 0.0982% (0.04 0.02 0.02) = 0.000% HB3 LEU 67 - HZ2 TRP 87 18.01 +/- 0.69 0.013% * 0.0618% (0.02 0.02 0.02) = 0.000% QB ALA 110 - HZ2 TRP 87 16.10 +/- 0.37 0.026% * 0.0233% (0.01 0.02 0.02) = 0.000% QG LYS+ 66 - HZ2 TRP 87 20.40 +/- 0.59 0.006% * 0.0854% (0.03 0.02 0.02) = 0.000% QB ALA 120 - HZ2 TRP 87 19.61 +/- 0.45 0.008% * 0.0441% (0.02 0.02 0.02) = 0.000% HG LEU 115 - HZ2 TRP 87 20.72 +/- 0.77 0.006% * 0.0441% (0.02 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.12 A, kept. Peak 939 (1.27, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.36, residual support = 117.1: QG2 ILE 56 - HN ILE 56 2.87 +/- 0.21 99.653% * 98.3842% (1.00 6.36 117.13) = 100.000% kept QB ALA 91 - HN ILE 56 11.62 +/- 0.98 0.033% * 0.2247% (0.73 0.02 0.02) = 0.000% QB ALA 34 - HZ2 TRP 87 8.39 +/- 0.51 0.184% * 0.0127% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ILE 56 11.27 +/- 0.72 0.034% * 0.0612% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HN ILE 56 18.94 +/- 0.47 0.001% * 0.2928% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HN ILE 56 19.53 +/- 0.57 0.001% * 0.2002% (0.65 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 56 19.85 +/- 0.38 0.001% * 0.2247% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HZ2 TRP 87 12.13 +/- 0.67 0.020% * 0.0087% (0.03 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 56 19.44 +/- 0.63 0.001% * 0.1162% (0.38 0.02 0.02) = 0.000% QG2 ILE 56 - HZ2 TRP 87 13.76 +/- 0.52 0.009% * 0.0134% (0.04 0.02 0.02) = 0.000% QB ALA 91 - HZ2 TRP 87 13.12 +/- 0.52 0.012% * 0.0098% (0.03 0.02 0.02) = 0.000% QG2 THR 39 - HZ2 TRP 87 13.67 +/- 0.60 0.009% * 0.0098% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 38 - HZ2 TRP 87 15.96 +/- 1.09 0.004% * 0.0127% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 74 - HZ2 TRP 87 12.41 +/- 0.41 0.016% * 0.0027% (0.01 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 56 21.24 +/- 1.13 0.001% * 0.0542% (0.18 0.02 0.02) = 0.000% HG13 ILE 19 - HZ2 TRP 87 14.85 +/- 0.52 0.006% * 0.0050% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 56 29.84 +/- 0.73 0.000% * 0.2928% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 56 23.66 +/- 0.85 0.000% * 0.0689% (0.22 0.02 0.02) = 0.000% HG LEU 71 - HZ2 TRP 87 13.91 +/- 0.84 0.009% * 0.0024% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 99 - HZ2 TRP 87 15.12 +/- 0.63 0.005% * 0.0030% (0.01 0.02 0.02) = 0.000% Distance limit 2.98 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 = 0.92, support = 5.45, residual support = 71.3: HB3 CYS 53 - HN ARG+ 54 3.87 +/- 0.16 50.401% * 34.3671% (0.94 5.07 30.35) = 56.107% kept HD2 ARG+ 54 - HN ARG+ 54 4.51 +/- 0.37 21.918% * 46.3088% (0.95 6.77 164.33) = 32.878% kept QB PHE 55 - HN ARG+ 54 4.63 +/- 0.29 17.989% * 18.8808% (0.76 3.45 2.29) = 11.002% kept HD3 PRO 93 - HN ARG+ 54 6.67 +/- 0.57 2.344% * 0.1226% (0.85 0.02 0.02) = 0.009% HB2 PHE 59 - HN ASP- 62 5.43 +/- 0.18 6.654% * 0.0135% (0.09 0.02 6.51) = 0.003% HB2 PHE 59 - HN ARG+ 54 9.44 +/- 0.89 0.271% * 0.0719% (0.50 0.02 0.02) = 0.001% QB PHE 55 - HN ASP- 62 10.15 +/- 0.61 0.163% * 0.0205% (0.14 0.02 0.02) = 0.000% HD3 PRO 68 - HN ASP- 62 10.45 +/- 0.33 0.131% * 0.0222% (0.15 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASP- 62 11.72 +/- 0.85 0.071% * 0.0254% (0.18 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASP- 62 13.04 +/- 1.39 0.042% * 0.0256% (0.18 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASP- 62 15.04 +/- 0.30 0.015% * 0.0229% (0.16 0.02 0.02) = 0.000% HD3 PRO 68 - HN ARG+ 54 22.41 +/- 0.61 0.001% * 0.1186% (0.82 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.01 A, kept. Peak 944 (2.03, 7.87, 121.30 ppm): 28 chemical-shift based assignments, quality = 0.263, support = 6.55, residual support = 164.3: O HB2 ARG+ 54 - HN ARG+ 54 3.03 +/- 0.62 99.264% * 91.2673% (0.26 6.55 164.33) = 99.999% kept HB ILE 119 - HN ASP- 62 8.47 +/- 0.43 0.326% * 0.1062% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ARG+ 54 13.13 +/- 0.48 0.023% * 0.8031% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 62 10.13 +/- 0.72 0.123% * 0.1363% (0.13 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 62 12.23 +/- 1.04 0.037% * 0.1860% (0.18 0.02 0.02) = 0.000% HB ILE 119 - HN ARG+ 54 15.40 +/- 0.50 0.010% * 0.5678% (0.54 0.02 0.02) = 0.000% HB VAL 108 - HN ARG+ 54 14.26 +/- 0.74 0.015% * 0.3421% (0.32 0.02 0.02) = 0.000% QB GLU- 114 - HN ARG+ 54 13.42 +/- 0.53 0.022% * 0.2233% (0.21 0.02 0.02) = 0.000% HB2 GLN 17 - HN ARG+ 54 17.99 +/- 1.31 0.004% * 0.7283% (0.69 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 62 13.73 +/- 0.56 0.019% * 0.1363% (0.13 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASP- 62 12.60 +/- 0.80 0.037% * 0.0522% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASP- 62 15.07 +/- 0.54 0.011% * 0.1503% (0.14 0.02 0.02) = 0.000% QB GLU- 114 - HN ASP- 62 13.21 +/- 0.64 0.024% * 0.0418% (0.04 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 62 12.27 +/- 0.85 0.036% * 0.0254% (0.02 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 62 12.91 +/- 0.57 0.026% * 0.0329% (0.03 0.02 0.02) = 0.000% HG3 GLN 30 - HN ARG+ 54 22.79 +/- 0.98 0.001% * 0.8699% (0.82 0.02 0.02) = 0.000% QB GLU- 15 - HN ARG+ 54 22.34 +/- 0.85 0.001% * 0.7283% (0.69 0.02 0.02) = 0.000% HB3 PRO 68 - HN ARG+ 54 23.95 +/- 1.30 0.001% * 0.9940% (0.94 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 62 18.08 +/- 1.07 0.004% * 0.1628% (0.15 0.02 0.02) = 0.000% HB2 GLN 30 - HN ARG+ 54 22.54 +/- 0.65 0.001% * 0.5678% (0.54 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 62 17.12 +/- 0.65 0.005% * 0.1062% (0.10 0.02 0.02) = 0.000% HB ILE 19 - HN ARG+ 54 18.95 +/- 0.66 0.003% * 0.1756% (0.17 0.02 0.02) = 0.000% HB VAL 108 - HN ASP- 62 16.17 +/- 0.64 0.007% * 0.0640% (0.06 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ARG+ 54 26.55 +/- 0.64 0.000% * 0.5276% (0.50 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 62 22.66 +/- 0.58 0.001% * 0.1214% (0.11 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ARG+ 54 30.49 +/- 0.39 0.000% * 0.6488% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HN ARG+ 54 24.12 +/- 0.84 0.001% * 0.1357% (0.13 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 62 25.62 +/- 0.58 0.000% * 0.0987% (0.09 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.21 A, kept. Peak 945 (1.86, 7.87, 121.30 ppm): 26 chemical-shift based assignments, quality = 0.938, support = 6.79, residual support = 164.3: HG2 ARG+ 54 - HN ARG+ 54 2.86 +/- 0.37 94.833% * 97.0811% (0.94 6.79 164.33) = 99.994% kept HB ILE 56 - HN ARG+ 54 5.47 +/- 0.60 2.411% * 0.1405% (0.46 0.02 0.02) = 0.004% HB3 PRO 52 - HN ARG+ 54 5.38 +/- 0.10 2.560% * 0.0891% (0.29 0.02 0.02) = 0.002% HB ILE 56 - HN ASP- 62 9.90 +/- 0.37 0.067% * 0.0263% (0.09 0.02 0.02) = 0.000% QB LYS+ 106 - HN ARG+ 54 15.51 +/- 0.33 0.005% * 0.2589% (0.85 0.02 0.02) = 0.000% HB3 GLN 90 - HN ARG+ 54 16.22 +/- 0.74 0.004% * 0.2786% (0.91 0.02 0.02) = 0.000% HG LEU 123 - HN ASP- 62 10.37 +/- 0.81 0.058% * 0.0167% (0.05 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 62 12.88 +/- 0.57 0.014% * 0.0535% (0.18 0.02 0.02) = 0.000% QB LYS+ 81 - HN ARG+ 54 17.21 +/- 0.79 0.003% * 0.2665% (0.87 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 62 13.04 +/- 0.24 0.013% * 0.0521% (0.17 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASP- 62 13.95 +/- 0.66 0.009% * 0.0539% (0.18 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASP- 62 14.03 +/- 0.34 0.008% * 0.0484% (0.16 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ARG+ 54 19.60 +/- 0.59 0.001% * 0.2880% (0.94 0.02 0.02) = 0.000% HB ILE 103 - HN ARG+ 54 23.74 +/- 0.44 0.000% * 0.2829% (0.93 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 62 18.42 +/- 0.67 0.002% * 0.0535% (0.18 0.02 0.02) = 0.000% QB LYS+ 33 - HN ARG+ 54 24.47 +/- 0.58 0.000% * 0.2861% (0.94 0.02 0.02) = 0.000% HG LEU 123 - HN ARG+ 54 20.22 +/- 0.64 0.001% * 0.0891% (0.29 0.02 0.02) = 0.000% HG3 PRO 68 - HN ARG+ 54 24.90 +/- 0.64 0.000% * 0.2786% (0.91 0.02 0.02) = 0.000% HB3 PRO 52 - HN ASP- 62 15.71 +/- 0.82 0.004% * 0.0167% (0.05 0.02 0.02) = 0.000% HB ILE 103 - HN ASP- 62 20.00 +/- 0.39 0.001% * 0.0529% (0.17 0.02 0.02) = 0.000% HB3 GLN 30 - HN ARG+ 54 22.25 +/- 0.63 0.001% * 0.0571% (0.19 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 62 21.96 +/- 0.64 0.001% * 0.0521% (0.17 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 62 21.95 +/- 0.46 0.001% * 0.0499% (0.16 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 62 17.71 +/- 0.63 0.002% * 0.0107% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ASP- 62 22.94 +/- 0.50 0.000% * 0.0184% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ARG+ 54 31.27 +/- 0.45 0.000% * 0.0985% (0.32 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.02 A, kept. Peak 946 (1.42, 7.87, 121.30 ppm): 24 chemical-shift based assignments, quality = 0.163, support = 2.79, residual support = 8.31: QB ALA 61 - HN ASP- 62 2.69 +/- 0.16 96.826% * 72.1179% (0.16 2.79 8.32) = 99.922% kept QB ALA 110 - HN ARG+ 54 5.50 +/- 0.42 1.572% * 2.9948% (0.95 0.02 0.02) = 0.067% QG LYS+ 66 - HN ASP- 62 5.92 +/- 1.06 1.419% * 0.3399% (0.11 0.02 0.02) = 0.007% QB ALA 61 - HN ARG+ 54 9.23 +/- 0.67 0.065% * 2.7645% (0.87 0.02 0.02) = 0.003% HB3 LEU 67 - HN ASP- 62 9.91 +/- 0.43 0.041% * 0.4487% (0.14 0.02 0.02) = 0.000% QB ALA 110 - HN ASP- 62 11.04 +/- 0.49 0.023% * 0.5604% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ARG+ 54 13.79 +/- 0.75 0.006% * 1.4577% (0.46 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 11.45 +/- 0.88 0.022% * 0.2728% (0.09 0.02 0.02) = 0.000% QG LYS+ 66 - HN ARG+ 54 16.49 +/- 1.03 0.002% * 1.8164% (0.57 0.02 0.02) = 0.000% HG LEU 80 - HN ARG+ 54 18.50 +/- 1.34 0.001% * 2.9882% (0.94 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 14.39 +/- 0.81 0.005% * 0.5554% (0.18 0.02 0.02) = 0.000% HB2 LEU 80 - HN ARG+ 54 18.85 +/- 1.09 0.001% * 2.0572% (0.65 0.02 0.02) = 0.000% HG12 ILE 19 - HN ARG+ 54 20.64 +/- 0.69 0.001% * 2.9683% (0.94 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 13.73 +/- 0.53 0.006% * 0.2304% (0.07 0.02 0.02) = 0.000% HB3 LEU 67 - HN ARG+ 54 21.05 +/- 0.80 0.000% * 2.3980% (0.76 0.02 0.02) = 0.000% HG LEU 73 - HN ARG+ 54 19.43 +/- 0.51 0.001% * 1.2312% (0.39 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 15.61 +/- 1.10 0.003% * 0.2948% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ARG+ 54 21.64 +/- 0.50 0.000% * 1.5756% (0.50 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 15.55 +/- 0.60 0.003% * 0.1397% (0.04 0.02 0.02) = 0.000% QB LEU 98 - HN ARG+ 54 20.59 +/- 0.42 0.001% * 0.7468% (0.24 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 19.94 +/- 1.25 0.001% * 0.5591% (0.18 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 20.67 +/- 1.16 0.001% * 0.3849% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ARG+ 54 29.07 +/- 0.95 0.000% * 0.9243% (0.29 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 23.11 +/- 1.04 0.000% * 0.1730% (0.05 0.02 0.02) = 0.000% Distance limit 4.01 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 = 0.386, support = 3.64, residual support = 14.2: HD2 PRO 52 - HN GLY 51 2.39 +/- 0.09 69.972% * 46.4397% (0.34 3.96 16.18) = 68.872% kept O HA2 GLY 51 - HN GLY 51 2.76 +/- 0.03 29.875% * 49.1582% (0.49 2.94 9.67) = 31.127% kept QB SER 48 - HN GLY 51 6.71 +/- 0.28 0.148% * 0.5258% (0.76 0.02 0.02) = 0.002% HB THR 94 - HN GLY 51 12.56 +/- 0.35 0.003% * 0.4450% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN GLY 51 17.03 +/- 0.60 0.001% * 0.6639% (0.97 0.02 0.02) = 0.000% HA LYS+ 65 - HN GLY 51 22.15 +/- 0.54 0.000% * 0.6351% (0.92 0.02 0.02) = 0.000% HA ALA 88 - HN GLY 51 18.04 +/- 0.81 0.000% * 0.1205% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN GLY 51 19.33 +/- 0.42 0.000% * 0.1715% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HN GLY 51 24.39 +/- 0.49 0.000% * 0.6508% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - HN GLY 51 25.40 +/- 0.84 0.000% * 0.6639% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLY 51 26.42 +/- 0.49 0.000% * 0.3895% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN GLY 51 29.92 +/- 0.59 0.000% * 0.1361% (0.20 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 948 (2.79, 6.60, 121.96 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 1.22, residual support = 7.23: O QB CYS 50 - HN CYS 50 2.86 +/- 0.03 99.568% * 95.3946% (0.69 1.22 7.23) = 99.992% kept HB3 ASP- 78 - HN CYS 50 7.76 +/- 0.87 0.321% * 1.9002% (0.84 0.02 0.02) = 0.006% QE LYS+ 74 - HN CYS 50 9.12 +/- 0.77 0.110% * 1.6520% (0.73 0.02 0.02) = 0.002% HB3 HIS 122 - HN CYS 50 23.31 +/- 0.60 0.000% * 0.3510% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYS 50 29.17 +/- 0.63 0.000% * 0.7022% (0.31 0.02 0.02) = 0.000% Distance limit 3.12 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 = 2.42, residual support = 10.6: QB ALA 47 - HN CYS 50 2.13 +/- 0.07 99.997% * 98.0657% (0.57 2.42 10.57) = 100.000% kept QB ALA 64 - HN CYS 50 15.21 +/- 0.55 0.001% * 1.0407% (0.73 0.02 0.02) = 0.000% QG1 VAL 42 - HN CYS 50 14.42 +/- 0.29 0.001% * 0.6425% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN CYS 50 15.36 +/- 1.10 0.001% * 0.2510% (0.18 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 950 (3.96, 6.63, 116.57 ppm): 12 chemical-shift based assignments, quality = 0.419, support = 3.89, residual support = 14.3: QB SER 48 - HN TRP 49 2.90 +/- 0.42 75.168% * 64.2787% (0.45 3.90 14.35) = 87.145% kept O HA SER 48 - HN TRP 49 3.61 +/- 0.01 22.716% * 31.3385% (0.22 3.83 14.35) = 12.840% kept HD2 PRO 52 - HN TRP 49 5.67 +/- 0.09 1.532% * 0.4760% (0.65 0.02 3.48) = 0.013% HA2 GLY 51 - HN TRP 49 6.69 +/- 0.07 0.565% * 0.1638% (0.22 0.02 0.02) = 0.002% QB SER 85 - HN TRP 49 15.14 +/- 0.66 0.005% * 0.7101% (0.97 0.02 0.02) = 0.000% HB THR 94 - HN TRP 49 12.74 +/- 0.38 0.012% * 0.2510% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN TRP 49 17.01 +/- 0.92 0.002% * 0.3025% (0.41 0.02 0.02) = 0.000% HA LYS+ 65 - HN TRP 49 23.52 +/- 0.58 0.000% * 0.7293% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN TRP 49 26.00 +/- 0.81 0.000% * 0.7101% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN TRP 49 26.96 +/- 0.40 0.000% * 0.5054% (0.69 0.02 0.02) = 0.000% HA GLN 32 - HN TRP 49 28.47 +/- 0.64 0.000% * 0.3299% (0.45 0.02 0.02) = 0.000% HA LYS+ 121 - HN TRP 49 28.65 +/- 0.41 0.000% * 0.2046% (0.28 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 952 (3.15, 6.63, 116.57 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.02, residual support = 73.0: O HB3 TRP 49 - HN TRP 49 2.51 +/- 0.03 99.999% * 99.4840% (0.80 4.02 73.02) = 100.000% kept HB3 PHE 59 - HN TRP 49 16.83 +/- 0.29 0.001% * 0.5160% (0.84 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 954 (3.96, 9.44, 119.76 ppm): 12 chemical-shift based assignments, quality = 0.417, support = 2.61, residual support = 9.77: O QB SER 48 - HN SER 48 2.23 +/- 0.09 75.428% * 62.5678% (0.45 2.61 9.77) = 86.115% kept O HA SER 48 - HN SER 48 2.69 +/- 0.02 24.489% * 31.0702% (0.22 2.61 9.77) = 13.884% kept HD2 PRO 52 - HN SER 48 7.34 +/- 0.17 0.060% * 0.6910% (0.65 0.02 0.02) = 0.001% HA2 GLY 51 - HN SER 48 9.11 +/- 0.08 0.016% * 0.2378% (0.22 0.02 0.02) = 0.000% QB SER 85 - HN SER 48 13.28 +/- 0.65 0.002% * 1.0308% (0.97 0.02 0.02) = 0.000% HB THR 94 - HN SER 48 11.56 +/- 0.37 0.004% * 0.3643% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN SER 48 15.42 +/- 0.88 0.001% * 0.4391% (0.41 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 48 22.98 +/- 0.63 0.000% * 1.0586% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 48 24.98 +/- 0.76 0.000% * 1.0308% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN SER 48 26.86 +/- 0.39 0.000% * 0.7337% (0.69 0.02 0.02) = 0.000% HA GLN 32 - HN SER 48 25.99 +/- 0.68 0.000% * 0.4789% (0.45 0.02 0.02) = 0.000% HA LYS+ 121 - HN SER 48 28.25 +/- 0.42 0.000% * 0.2970% (0.28 0.02 0.02) = 0.000% Distance limit 3.02 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 = 6.26: QB ALA 47 - HN SER 48 2.64 +/- 0.06 99.994% * 99.1198% (0.90 4.08 6.26) = 100.000% kept QG1 VAL 42 - HN SER 48 15.02 +/- 0.31 0.003% * 0.4339% (0.80 0.02 0.02) = 0.000% QB ALA 64 - HN SER 48 16.09 +/- 0.52 0.002% * 0.2034% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN SER 48 18.76 +/- 1.17 0.001% * 0.2429% (0.45 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 957 (3.40, 7.01, 120.97 ppm): 2 chemical-shift based assignments, quality = 0.828, support = 0.02, residual support = 0.02: HB2 PHE 60 - HN ALA 47 10.32 +/- 0.66 89.070% * 52.2208% (0.84 0.02 0.02) = 89.906% kept HB2 TRP 87 - HN ALA 47 14.77 +/- 0.30 10.930% * 47.7792% (0.76 0.02 0.02) = 10.094% kept Distance limit 4.05 A violated in 20 structures by 6.07 A, eliminated. Peak unassigned. Peak 958 (2.79, 7.01, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 2.71, residual support = 10.6: QB CYS 50 - HN ALA 47 2.80 +/- 0.30 98.390% * 98.2446% (0.97 2.71 10.57) = 99.989% kept QE LYS+ 74 - HN ALA 47 6.40 +/- 0.84 1.180% * 0.7364% (0.98 0.02 0.02) = 0.009% HB3 ASP- 78 - HN ALA 47 7.20 +/- 0.75 0.424% * 0.3657% (0.49 0.02 0.02) = 0.002% HB2 PHE 72 - HN ALA 47 14.75 +/- 0.71 0.006% * 0.1673% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ALA 47 26.30 +/- 0.62 0.000% * 0.4860% (0.65 0.02 0.02) = 0.000% Distance limit 3.81 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 3.11 +/- 0.40 99.864% * 97.5692% (0.97 3.20 12.68) = 99.999% kept QG2 VAL 18 - HN ALA 47 10.68 +/- 0.72 0.086% * 0.5660% (0.90 0.02 0.02) = 0.000% QG1 VAL 43 - HN ALA 47 12.54 +/- 0.10 0.030% * 0.4335% (0.69 0.02 0.02) = 0.000% QD1 ILE 19 - HN ALA 47 14.32 +/- 0.65 0.014% * 0.5970% (0.95 0.02 0.02) = 0.000% QG1 VAL 41 - HN ALA 47 16.94 +/- 0.60 0.005% * 0.3072% (0.49 0.02 0.02) = 0.000% QD2 LEU 104 - HN ALA 47 20.36 +/- 0.48 0.002% * 0.5271% (0.84 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.01 A, kept. Peak 960 (0.39, 7.01, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 2.36, residual support = 9.93: O QB ALA 47 - HN ALA 47 2.48 +/- 0.05 99.984% * 98.0236% (0.57 2.36 9.93) = 100.000% kept QG1 VAL 42 - HN ALA 47 11.91 +/- 0.32 0.008% * 0.6566% (0.45 0.02 0.02) = 0.000% QB ALA 64 - HN ALA 47 13.02 +/- 0.55 0.005% * 1.0634% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN ALA 47 14.70 +/- 1.23 0.003% * 0.2565% (0.18 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 961 (3.47, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 3.25, residual support = 34.5: O HB THR 46 - HN THR 46 3.11 +/- 0.21 99.951% * 96.2187% (0.25 3.25 34.52) = 100.000% kept HB2 HIS 22 - HN THR 46 12.04 +/- 1.10 0.040% * 0.8102% (0.34 0.02 0.02) = 0.000% HA LYS+ 112 - HN THR 46 15.71 +/- 0.35 0.006% * 1.8151% (0.76 0.02 0.02) = 0.000% HB2 HIS 122 - HN THR 46 18.91 +/- 0.61 0.002% * 1.1561% (0.49 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 962 (1.32, 8.46, 117.19 ppm): 9 chemical-shift based assignments, quality = 0.606, support = 3.6, residual support = 12.0: QG2 THR 77 - HN THR 46 3.04 +/- 0.28 97.339% * 95.6483% (0.61 3.60 12.00) = 99.993% kept HB3 ASP- 44 - HN THR 46 5.92 +/- 0.51 2.119% * 0.1952% (0.22 0.02 0.02) = 0.004% HB3 LEU 80 - HN THR 46 7.95 +/- 1.08 0.474% * 0.3605% (0.41 0.02 0.02) = 0.002% QB ALA 88 - HN THR 46 11.42 +/- 0.39 0.041% * 0.8294% (0.95 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 46 13.36 +/- 0.62 0.017% * 0.2706% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 46 16.37 +/- 0.44 0.004% * 0.5672% (0.65 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 46 16.29 +/- 0.50 0.005% * 0.4964% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 46 21.85 +/- 0.59 0.001% * 0.7863% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 46 24.69 +/- 0.51 0.000% * 0.8461% (0.97 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 963 (1.03, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.951, support = 0.02, residual support = 0.02: QG2 VAL 108 - HN THR 46 9.79 +/- 0.97 75.229% * 32.0586% (0.99 0.02 0.02) = 80.264% kept QD1 ILE 119 - HN THR 46 12.43 +/- 0.36 19.321% * 25.8997% (0.80 0.02 0.02) = 16.654% kept HB2 LEU 104 - HN THR 46 18.57 +/- 0.22 1.731% * 32.0586% (0.99 0.02 0.02) = 1.846% kept HG3 LYS+ 112 - HN THR 46 16.41 +/- 1.01 3.719% * 9.9831% (0.31 0.02 0.02) = 1.236% kept Distance limit 4.47 A violated in 20 structures by 4.84 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 2.21 +/- 0.21 99.916% * 97.4006% (0.97 3.39 34.52) = 100.000% kept QG2 VAL 18 - HN THR 46 8.92 +/- 0.76 0.027% * 0.5947% (1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HN THR 46 9.09 +/- 0.13 0.024% * 0.5638% (0.95 0.02 0.02) = 0.000% QD1 ILE 19 - HN THR 46 11.37 +/- 0.58 0.007% * 0.4094% (0.69 0.02 0.02) = 0.000% QD2 LEU 73 - HN THR 46 9.65 +/- 0.73 0.021% * 0.0920% (0.15 0.02 0.02) = 0.000% QG1 VAL 41 - HN THR 46 13.56 +/- 0.63 0.002% * 0.4773% (0.80 0.02 0.02) = 0.000% HG LEU 31 - HN THR 46 14.18 +/- 0.58 0.002% * 0.1486% (0.25 0.02 0.02) = 0.000% QD2 LEU 104 - HN THR 46 17.67 +/- 0.52 0.000% * 0.3136% (0.53 0.02 0.02) = 0.000% Distance limit 3.07 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 = 1.94: QG1 VAL 75 - HN THR 46 4.04 +/- 0.31 99.818% * 99.0129% (0.92 1.66 1.94) = 99.998% kept QD1 LEU 115 - HN THR 46 12.08 +/- 1.06 0.182% * 0.9871% (0.76 0.02 0.02) = 0.002% Distance limit 4.32 A violated in 0 structures by 0.01 A, kept. Peak 966 (3.96, 8.74, 125.75 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 3.3, residual support = 27.1: HB THR 94 - HN PHE 45 3.99 +/- 0.31 99.003% * 94.1909% (0.65 3.30 27.14) = 99.995% kept QB SER 85 - HN PHE 45 11.95 +/- 0.38 0.149% * 0.8520% (0.97 0.02 0.02) = 0.001% QB SER 48 - HN PHE 45 11.78 +/- 0.14 0.163% * 0.6747% (0.76 0.02 0.02) = 0.001% HD2 PRO 52 - HN PHE 45 10.51 +/- 0.29 0.318% * 0.3012% (0.34 0.02 0.02) = 0.001% HA2 GLY 51 - HN PHE 45 13.65 +/- 0.29 0.067% * 0.4297% (0.49 0.02 0.02) = 0.000% HA ALA 88 - HN PHE 45 11.65 +/- 0.47 0.181% * 0.1546% (0.18 0.02 0.02) = 0.000% HA LYS+ 65 - HN PHE 45 16.20 +/- 0.35 0.024% * 0.8150% (0.92 0.02 0.02) = 0.000% HA ALA 120 - HN PHE 45 17.49 +/- 0.32 0.015% * 0.8352% (0.95 0.02 0.02) = 0.000% QB SER 117 - HN PHE 45 14.48 +/- 0.31 0.046% * 0.2201% (0.25 0.02 0.02) = 0.000% HA2 GLY 16 - HN PHE 45 18.35 +/- 0.62 0.012% * 0.8520% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 45 18.10 +/- 0.36 0.012% * 0.4998% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN PHE 45 18.91 +/- 0.46 0.009% * 0.1747% (0.20 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 967 (3.06, 8.74, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.68, residual support = 77.3: O HB2 PHE 45 - HN PHE 45 2.42 +/- 0.04 99.971% * 99.2221% (0.99 3.68 77.27) = 100.000% kept HB2 CYS 21 - HN PHE 45 9.63 +/- 0.53 0.026% * 0.2441% (0.45 0.02 0.02) = 0.000% QE LYS+ 111 - HN PHE 45 13.74 +/- 0.32 0.003% * 0.5338% (0.98 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 968 (2.43, 8.74, 125.75 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 4.0, residual support = 77.3: O HB3 PHE 45 - HN PHE 45 3.61 +/- 0.03 99.061% * 98.0719% (0.87 4.00 77.27) = 99.997% kept HB VAL 107 - HN PHE 45 8.18 +/- 0.27 0.749% * 0.2531% (0.45 0.02 0.02) = 0.002% QE LYS+ 112 - HN PHE 45 12.05 +/- 0.73 0.079% * 0.4898% (0.87 0.02 0.02) = 0.000% HB3 ASP- 86 - HN PHE 45 12.21 +/- 0.26 0.067% * 0.4521% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HN PHE 45 13.46 +/- 0.69 0.039% * 0.2119% (0.38 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 45 18.80 +/- 0.54 0.005% * 0.5212% (0.92 0.02 0.02) = 0.000% Distance limit 3.77 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 = 0.477, support = 3.48, residual support = 13.1: HB3 ASP- 44 - HN PHE 45 3.45 +/- 0.35 82.699% * 64.8276% (0.49 3.53 13.34) = 94.608% kept QG2 THR 77 - HN PHE 45 5.00 +/- 0.30 10.108% * 30.1195% (0.31 2.59 8.62) = 5.372% kept HB3 PRO 93 - HN PHE 45 5.71 +/- 0.45 5.297% * 0.1165% (0.15 0.02 0.02) = 0.011% QB ALA 84 - HN PHE 45 7.14 +/- 0.35 1.234% * 0.1322% (0.18 0.02 0.60) = 0.003% HB3 LEU 80 - HN PHE 45 9.63 +/- 1.10 0.220% * 0.5482% (0.73 0.02 0.02) = 0.002% QB ALA 88 - HN PHE 45 9.75 +/- 0.39 0.183% * 0.5186% (0.69 0.02 0.02) = 0.002% HB2 LEU 63 - HN PHE 45 10.42 +/- 0.52 0.121% * 0.4579% (0.61 0.02 0.02) = 0.001% HG2 LYS+ 111 - HN PHE 45 13.52 +/- 0.39 0.025% * 0.6969% (0.92 0.02 0.02) = 0.000% HG LEU 98 - HN PHE 45 10.85 +/- 0.39 0.092% * 0.1883% (0.25 0.02 0.02) = 0.000% HB2 LEU 31 - HN PHE 45 15.10 +/- 0.46 0.012% * 0.6549% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 45 18.14 +/- 0.55 0.004% * 0.7533% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 45 22.07 +/- 0.51 0.001% * 0.7286% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 45 19.04 +/- 0.88 0.004% * 0.2575% (0.34 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 970 (0.08, 8.74, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.805, support = 1.02, residual support = 8.93: QD1 ILE 89 - HN PHE 45 4.24 +/- 0.14 96.526% * 51.2944% (0.80 1.03 9.12) = 97.318% kept QG2 VAL 83 - HN PHE 45 7.72 +/- 0.51 2.849% * 47.6662% (0.98 0.78 2.34) = 2.670% kept QD2 LEU 31 - HN PHE 45 9.89 +/- 0.40 0.624% * 1.0394% (0.84 0.02 0.02) = 0.013% Distance limit 4.18 A violated in 0 structures by 0.08 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 3.13 +/- 0.17 99.927% * 98.4421% (1.00 4.10 12.49) = 100.000% kept HB VAL 107 - HN THR 46 12.32 +/- 0.25 0.028% * 0.3852% (0.80 0.02 0.02) = 0.000% QE LYS+ 112 - HN THR 46 13.92 +/- 0.78 0.014% * 0.4800% (1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HN THR 46 13.26 +/- 0.52 0.019% * 0.2157% (0.45 0.02 0.02) = 0.000% HG2 GLU- 29 - HN THR 46 18.36 +/- 0.57 0.003% * 0.2918% (0.61 0.02 0.02) = 0.000% HB3 ASP- 62 - HN THR 46 15.49 +/- 0.68 0.007% * 0.0651% (0.14 0.02 0.02) = 0.000% QG GLN 32 - HN THR 46 18.58 +/- 1.04 0.002% * 0.1200% (0.25 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 973 (6.59, 8.09, 110.83 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 0.75, residual support = 8.2: HN CYS 50 - HN CYS 53 4.86 +/- 0.08 99.964% * 77.1198% (0.87 1.00 0.75 8.20) = 99.989% kept T HN VAL 83 - HN CYS 53 18.30 +/- 0.54 0.036% * 22.8802% (0.97 10.00 0.02 0.02) = 0.011% Distance limit 4.58 A violated in 0 structures by 0.28 A, kept. Peak 974 (4.53, 8.09, 110.83 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 7.15, residual support = 49.5: O HA PRO 52 - HN CYS 53 3.48 +/- 0.01 99.865% * 99.5421% (0.61 7.15 49.48) = 99.999% kept HA LYS+ 111 - HN CYS 53 10.54 +/- 0.43 0.135% * 0.4579% (1.00 0.02 0.02) = 0.001% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 975 (4.16, 8.09, 110.83 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 4.92, residual support = 43.6: O HA CYS 53 - HN CYS 53 2.75 +/- 0.03 99.995% * 98.8051% (0.90 4.92 43.61) = 100.000% kept HA GLU- 114 - HN CYS 53 15.75 +/- 0.41 0.003% * 0.1843% (0.41 0.02 0.02) = 0.000% HA ILE 19 - HN CYS 53 18.07 +/- 0.60 0.001% * 0.2900% (0.65 0.02 0.02) = 0.000% HA THR 26 - HN CYS 53 23.38 +/- 0.49 0.000% * 0.3426% (0.76 0.02 0.02) = 0.000% HA GLU- 25 - HN CYS 53 24.42 +/- 0.59 0.000% * 0.1843% (0.41 0.02 0.02) = 0.000% HA1 GLY 101 - HN CYS 53 25.53 +/- 1.15 0.000% * 0.1246% (0.28 0.02 0.02) = 0.000% HA ALA 34 - HN CYS 53 25.66 +/- 0.53 0.000% * 0.0692% (0.15 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 976 (3.96, 8.09, 110.83 ppm): 12 chemical-shift based assignments, quality = 0.341, support = 7.2, residual support = 49.5: HD2 PRO 52 - HN CYS 53 2.26 +/- 0.00 98.611% * 94.6889% (0.34 7.20 49.48) = 99.994% kept HA2 GLY 51 - HN CYS 53 4.62 +/- 0.07 1.349% * 0.3754% (0.49 0.02 0.02) = 0.005% QB SER 48 - HN CYS 53 9.05 +/- 0.25 0.024% * 0.5895% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN CYS 53 10.05 +/- 0.40 0.013% * 0.4990% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN CYS 53 16.53 +/- 0.59 0.001% * 0.7444% (0.97 0.02 0.02) = 0.000% HA LYS+ 65 - HN CYS 53 19.31 +/- 0.68 0.000% * 0.7120% (0.92 0.02 0.02) = 0.000% QB SER 117 - HN CYS 53 15.97 +/- 0.41 0.001% * 0.1923% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HN CYS 53 20.52 +/- 0.61 0.000% * 0.7297% (0.95 0.02 0.02) = 0.000% HA ALA 88 - HN CYS 53 16.73 +/- 0.74 0.001% * 0.1351% (0.18 0.02 0.02) = 0.000% HA2 GLY 16 - HN CYS 53 22.88 +/- 0.81 0.000% * 0.7444% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - HN CYS 53 22.52 +/- 0.56 0.000% * 0.4367% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN CYS 53 27.90 +/- 0.55 0.000% * 0.1526% (0.20 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 977 (3.82, 8.09, 110.83 ppm): 6 chemical-shift based assignments, quality = 0.934, support = 5.17, residual support = 44.3: O HB2 CYS 53 - HN CYS 53 2.67 +/- 0.38 84.677% * 58.6811% (0.98 5.05 43.61) = 88.944% kept HD3 PRO 52 - HN CYS 53 3.66 +/- 0.00 15.155% * 40.7535% (0.57 6.08 49.48) = 11.056% kept HD2 PRO 58 - HN CYS 53 7.90 +/- 0.52 0.167% * 0.1533% (0.65 0.02 0.02) = 0.000% HA VAL 83 - HN CYS 53 18.95 +/- 0.49 0.001% * 0.1341% (0.57 0.02 0.02) = 0.000% HA GLN 30 - HN CYS 53 23.84 +/- 0.60 0.000% * 0.1533% (0.65 0.02 0.02) = 0.000% HA GLU- 100 - HN CYS 53 27.68 +/- 0.36 0.000% * 0.1247% (0.53 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 978 (3.33, 8.09, 110.83 ppm): 6 chemical-shift based assignments, quality = 0.966, support = 5.57, residual support = 42.7: O HB3 CYS 53 - HN CYS 53 2.56 +/- 0.57 89.987% * 79.3402% (0.97 5.67 43.61) = 97.832% kept HD3 PRO 93 - HN CYS 53 4.30 +/- 0.51 8.045% * 19.6024% (1.00 1.35 0.02) = 2.161% kept QB PHE 55 - HN CYS 53 5.87 +/- 0.62 1.388% * 0.2801% (0.97 0.02 0.02) = 0.005% HD2 ARG+ 54 - HN CYS 53 6.94 +/- 0.55 0.520% * 0.2679% (0.92 0.02 30.35) = 0.002% HB2 PHE 59 - HN CYS 53 9.71 +/- 1.11 0.060% * 0.2218% (0.76 0.02 0.02) = 0.000% HD3 PRO 68 - HN CYS 53 22.97 +/- 0.68 0.000% * 0.2876% (0.99 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 979 (2.79, 8.09, 110.83 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 2.96, residual support = 8.2: QB CYS 50 - HN CYS 53 4.03 +/- 0.41 98.441% * 98.0456% (0.69 2.96 8.20) = 99.989% kept QE LYS+ 74 - HN CYS 53 8.58 +/- 0.65 1.361% * 0.7010% (0.73 0.02 0.02) = 0.010% HB3 ASP- 78 - HN CYS 53 11.84 +/- 0.86 0.189% * 0.8064% (0.84 0.02 0.02) = 0.002% HB3 HIS 122 - HN CYS 53 19.95 +/- 0.67 0.008% * 0.1490% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYS 53 27.06 +/- 0.74 0.001% * 0.2980% (0.31 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.05 A, kept. Peak 980 (2.30, 8.09, 110.83 ppm): 11 chemical-shift based assignments, quality = 0.249, support = 7.2, residual support = 49.5: HG2 PRO 52 - HN CYS 53 3.08 +/- 0.45 97.497% * 94.9767% (0.25 7.20 49.48) = 99.979% kept HG2 MET 92 - HN CYS 53 5.89 +/- 0.59 2.320% * 0.8088% (0.76 0.02 0.02) = 0.020% QG GLU- 114 - HN CYS 53 11.68 +/- 1.04 0.047% * 0.7270% (0.69 0.02 0.02) = 0.000% HB2 ASP- 44 - HN CYS 53 11.10 +/- 0.58 0.075% * 0.2639% (0.25 0.02 0.02) = 0.000% HB2 GLU- 79 - HN CYS 53 14.98 +/- 0.57 0.012% * 0.6419% (0.61 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 53 11.88 +/- 0.50 0.039% * 0.1432% (0.14 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 53 16.62 +/- 1.04 0.006% * 0.1854% (0.18 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 53 22.38 +/- 0.90 0.001% * 0.3610% (0.34 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 53 22.11 +/- 1.75 0.001% * 0.2356% (0.22 0.02 0.02) = 0.000% QB MET 11 - HN CYS 53 30.21 +/- 3.18 0.000% * 0.8475% (0.80 0.02 0.02) = 0.000% HG3 GLU- 36 - HN CYS 53 31.97 +/- 0.64 0.000% * 0.8088% (0.76 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 981 (2.08, 8.09, 110.83 ppm): 8 chemical-shift based assignments, quality = 0.958, support = 7.05, residual support = 48.5: HG3 PRO 52 - HN CYS 53 3.94 +/- 0.43 51.442% * 88.2786% (0.98 7.20 49.48) = 96.822% kept HB2 ARG+ 54 - HN CYS 53 5.58 +/- 0.73 9.125% * 9.2147% (0.18 4.21 30.35) = 1.793% kept HB2 PRO 93 - HN CYS 53 4.34 +/- 0.61 39.173% * 1.6580% (0.41 0.32 0.02) = 1.385% kept HG2 PRO 58 - HN CYS 53 9.98 +/- 0.51 0.202% * 0.2453% (0.98 0.02 0.02) = 0.001% HB VAL 108 - HN CYS 53 12.39 +/- 0.82 0.057% * 0.0339% (0.14 0.02 0.02) = 0.000% HB2 GLU- 14 - HN CYS 53 25.84 +/- 1.81 0.001% * 0.2497% (1.00 0.02 0.02) = 0.000% HG2 MET 11 - HN CYS 53 33.94 +/- 3.59 0.000% * 0.2503% (1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HN CYS 53 25.70 +/- 0.93 0.001% * 0.0696% (0.28 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 982 (1.85, 8.09, 110.83 ppm): 13 chemical-shift based assignments, quality = 0.704, support = 6.54, residual support = 45.1: O HB3 PRO 52 - HN CYS 53 4.25 +/- 0.03 57.715% * 56.0408% (0.65 7.31 49.48) = 77.044% kept HG2 ARG+ 54 - HN CYS 53 5.03 +/- 0.46 22.739% * 42.3401% (0.90 3.98 30.35) = 22.934% kept HB ILE 56 - HN CYS 53 5.24 +/- 0.69 19.386% * 0.0469% (0.20 0.02 0.02) = 0.022% HB3 GLN 90 - HN CYS 53 13.63 +/- 0.69 0.058% * 0.1628% (0.69 0.02 0.02) = 0.000% QB LYS+ 106 - HN CYS 53 14.08 +/- 0.35 0.044% * 0.1342% (0.57 0.02 0.02) = 0.000% QB LYS+ 81 - HN CYS 53 15.06 +/- 0.75 0.031% * 0.1438% (0.61 0.02 0.02) = 0.000% HB3 ASP- 105 - HN CYS 53 18.77 +/- 0.68 0.008% * 0.2056% (0.87 0.02 0.02) = 0.000% HG LEU 123 - HN CYS 53 20.76 +/- 0.72 0.004% * 0.1534% (0.65 0.02 0.02) = 0.000% HB ILE 103 - HN CYS 53 22.14 +/- 0.42 0.003% * 0.2188% (0.92 0.02 0.02) = 0.000% HG12 ILE 103 - HN CYS 53 20.49 +/- 0.41 0.005% * 0.0890% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - HN CYS 53 23.71 +/- 0.51 0.002% * 0.1812% (0.76 0.02 0.02) = 0.000% HG3 PRO 68 - HN CYS 53 25.43 +/- 0.72 0.001% * 0.2243% (0.95 0.02 0.02) = 0.000% HB VAL 41 - HN CYS 53 21.58 +/- 0.45 0.003% * 0.0591% (0.25 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.02 A, kept. Peak 983 (8.05, 7.85, 118.81 ppm): 8 chemical-shift based assignments, quality = 0.777, support = 5.85, residual support = 44.6: T HN GLN 32 - HN LEU 31 2.76 +/- 0.11 95.979% * 99.2679% (0.78 10.00 5.85 44.56) = 99.999% kept HN ALA 34 - HN LEU 31 4.73 +/- 0.14 3.967% * 0.0183% (0.14 1.00 0.02 5.02) = 0.001% HN THR 94 - HN PHE 55 10.10 +/- 0.69 0.048% * 0.0145% (0.11 1.00 0.02 0.02) = 0.000% HN SER 85 - HN LEU 31 15.47 +/- 0.47 0.003% * 0.1186% (0.93 1.00 0.02 0.02) = 0.000% HN THR 94 - HN LEU 31 17.01 +/- 0.48 0.002% * 0.0296% (0.23 1.00 0.02 0.02) = 0.000% T HN GLN 32 - HN PHE 55 27.74 +/- 0.63 0.000% * 0.4843% (0.38 10.00 0.02 0.02) = 0.000% HN SER 85 - HN PHE 55 20.71 +/- 0.73 0.001% * 0.0578% (0.45 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN PHE 55 26.49 +/- 0.55 0.000% * 0.0089% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 984 (8.29, 7.85, 118.81 ppm): 8 chemical-shift based assignments, quality = 0.531, support = 6.94, residual support = 50.4: T HN GLN 30 - HN LEU 31 2.50 +/- 0.09 96.005% * 78.6977% (0.53 10.00 6.98 51.00) = 98.921% kept HN GLU- 29 - HN LEU 31 4.26 +/- 0.16 3.988% * 20.6606% (0.91 1.00 3.03 0.02) = 1.079% kept HN ASP- 86 - HN LEU 31 14.03 +/- 0.46 0.003% * 0.0899% (0.60 1.00 0.02 0.02) = 0.000% HN VAL 18 - HN LEU 31 14.82 +/- 0.42 0.002% * 0.0386% (0.26 1.00 0.02 0.02) = 0.000% T HN GLN 30 - HN PHE 55 25.00 +/- 0.58 0.000% * 0.3839% (0.26 10.00 0.02 0.02) = 0.000% HN VAL 18 - HN PHE 55 16.59 +/- 0.88 0.001% * 0.0189% (0.13 1.00 0.02 0.02) = 0.000% HN ASP- 86 - HN PHE 55 21.71 +/- 0.68 0.000% * 0.0439% (0.29 1.00 0.02 0.02) = 0.000% HN GLU- 29 - HN PHE 55 26.48 +/- 0.60 0.000% * 0.0665% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 985 (4.47, 7.84, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.482, support = 2.95, residual support = 18.9: O HA PHE 55 - HN PHE 55 2.89 +/- 0.02 94.603% * 94.1495% (0.48 2.95 18.94) = 99.982% kept HA TRP 27 - HN LEU 31 4.82 +/- 0.20 4.540% * 0.1777% (0.13 0.02 12.72) = 0.009% HA ALA 110 - HN PHE 55 6.61 +/- 0.64 0.828% * 0.9451% (0.71 0.02 0.50) = 0.009% HA VAL 107 - HN PHE 55 13.24 +/- 0.45 0.010% * 0.5966% (0.45 0.02 0.02) = 0.000% HA ALA 91 - HN PHE 55 13.48 +/- 0.86 0.010% * 0.4332% (0.33 0.02 0.02) = 0.000% HA GLN 90 - HN PHE 55 15.62 +/- 1.04 0.004% * 0.8438% (0.64 0.02 0.02) = 0.000% HA GLN 90 - HN LEU 31 18.24 +/- 0.82 0.002% * 0.6392% (0.48 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 31 20.57 +/- 0.53 0.001% * 0.4519% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 31 22.73 +/- 0.56 0.000% * 0.7159% (0.54 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 31 21.71 +/- 0.57 0.001% * 0.3282% (0.25 0.02 0.02) = 0.000% HA TRP 27 - HN PHE 55 21.96 +/- 0.55 0.001% * 0.2346% (0.18 0.02 0.02) = 0.000% HA PHE 55 - HN LEU 31 25.83 +/- 0.73 0.000% * 0.4842% (0.37 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 986 (3.33, 7.84, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.787, support = 2.93, residual support = 18.9: O QB PHE 55 - HN PHE 55 2.18 +/- 0.17 98.753% * 94.2326% (0.79 2.93 18.94) = 99.992% kept HD2 ARG+ 54 - HN PHE 55 5.12 +/- 0.33 0.756% * 0.5636% (0.69 0.02 2.29) = 0.005% HB3 CYS 53 - HN PHE 55 5.63 +/- 0.32 0.349% * 0.5998% (0.73 0.02 0.02) = 0.002% HD3 PRO 93 - HN PHE 55 7.37 +/- 0.81 0.086% * 0.6483% (0.79 0.02 0.02) = 0.001% HB2 PHE 59 - HN PHE 55 7.96 +/- 0.74 0.054% * 0.5427% (0.66 0.02 0.02) = 0.000% HD3 PRO 68 - HN LEU 31 19.40 +/- 0.62 0.000% * 0.4922% (0.60 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 55 21.29 +/- 0.62 0.000% * 0.6497% (0.79 0.02 0.02) = 0.000% HB2 PHE 59 - HN LEU 31 20.12 +/- 1.13 0.000% * 0.4111% (0.50 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 31 20.81 +/- 0.67 0.000% * 0.4543% (0.56 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 31 22.40 +/- 0.58 0.000% * 0.4911% (0.60 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 31 23.50 +/- 0.71 0.000% * 0.4878% (0.60 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 31 27.19 +/- 1.19 0.000% * 0.4269% (0.52 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 987 (4.14, 7.84, 118.81 ppm): 16 chemical-shift based assignments, quality = 0.468, support = 3.6, residual support = 16.1: HA ASN 28 - HN LEU 31 3.02 +/- 0.10 72.692% * 66.3422% (0.50 3.66 18.22) = 86.711% kept O HA ARG+ 54 - HN PHE 55 3.59 +/- 0.04 26.041% * 28.3659% (0.25 3.21 2.29) = 13.282% kept HA THR 26 - HN LEU 31 6.43 +/- 0.22 0.792% * 0.2808% (0.39 0.02 0.02) = 0.004% HA ALA 34 - HN LEU 31 7.26 +/- 0.18 0.382% * 0.4189% (0.58 0.02 5.02) = 0.003% HA1 GLY 101 - HN LEU 31 10.51 +/- 1.45 0.053% * 0.4331% (0.60 0.02 0.02) = 0.000% HA LEU 115 - HN PHE 55 11.14 +/- 0.42 0.030% * 0.4971% (0.69 0.02 0.35) = 0.000% HA GLU- 114 - HN PHE 55 13.98 +/- 0.25 0.008% * 0.5421% (0.75 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 31 21.64 +/- 0.60 0.001% * 0.3766% (0.52 0.02 0.02) = 0.000% HA ASN 28 - HN PHE 55 25.39 +/- 0.69 0.000% * 0.4787% (0.66 0.02 0.02) = 0.000% HA1 GLY 101 - HN PHE 55 26.70 +/- 1.18 0.000% * 0.5718% (0.79 0.02 0.02) = 0.000% HA ALA 34 - HN PHE 55 26.57 +/- 0.53 0.000% * 0.5531% (0.77 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 31 25.47 +/- 0.63 0.000% * 0.4106% (0.57 0.02 0.02) = 0.000% HA THR 26 - HN PHE 55 26.02 +/- 0.52 0.000% * 0.3707% (0.51 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 31 24.22 +/- 0.85 0.000% * 0.1340% (0.19 0.02 0.02) = 0.000% HA ALA 124 - HN PHE 55 24.59 +/- 0.91 0.000% * 0.1276% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 31 24.63 +/- 1.27 0.000% * 0.0966% (0.13 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 988 (3.63, 7.85, 118.81 ppm): 2 chemical-shift based assignments, quality = 0.602, support = 7.13, residual support = 232.8: O HA LEU 31 - HN LEU 31 2.77 +/- 0.03 100.000% * 99.8634% (0.60 7.13 232.76) = 100.000% kept HA LEU 31 - HN PHE 55 25.06 +/- 0.57 0.000% * 0.1366% (0.29 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 989 (2.03, 7.84, 118.81 ppm): 24 chemical-shift based assignments, quality = 0.471, support = 5.32, residual support = 34.2: HB2 GLN 30 - HN LEU 31 3.80 +/- 0.25 31.920% * 34.8758% (0.48 6.20 51.00) = 46.330% kept HB2 ARG+ 54 - HN PHE 55 3.44 +/- 0.29 56.329% * 14.7409% (0.39 3.26 2.29) = 34.557% kept HG3 GLN 30 - HN LEU 31 4.82 +/- 0.43 9.507% * 48.2958% (0.60 6.93 51.00) = 19.109% kept HB2 PRO 93 - HN PHE 55 6.62 +/- 0.71 1.965% * 0.0413% (0.18 0.02 0.02) = 0.003% HB3 GLU- 25 - HN LEU 31 9.45 +/- 0.48 0.139% * 0.0434% (0.19 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN PHE 55 11.08 +/- 0.48 0.053% * 0.1050% (0.45 0.02 0.02) = 0.000% HB ILE 119 - HN PHE 55 13.30 +/- 0.50 0.017% * 0.1486% (0.64 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 55 13.71 +/- 0.82 0.016% * 0.1050% (0.45 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LEU 31 13.99 +/- 0.64 0.013% * 0.1219% (0.52 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 31 13.04 +/- 1.49 0.023% * 0.0684% (0.29 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 31 15.68 +/- 0.88 0.006% * 0.0684% (0.29 0.02 0.02) = 0.000% HB2 GLN 17 - HN PHE 55 18.32 +/- 1.20 0.003% * 0.0903% (0.39 0.02 0.02) = 0.000% HB3 PRO 68 - HN LEU 31 19.55 +/- 0.95 0.002% * 0.1219% (0.52 0.02 0.02) = 0.000% HB VAL 108 - HN LEU 31 19.73 +/- 1.07 0.002% * 0.0796% (0.34 0.02 0.02) = 0.000% HB3 PRO 68 - HN PHE 55 23.08 +/- 1.06 0.001% * 0.1609% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HN PHE 55 23.72 +/- 0.92 0.001% * 0.1839% (0.79 0.02 0.02) = 0.000% HB2 GLN 30 - HN PHE 55 23.22 +/- 0.59 0.001% * 0.1486% (0.64 0.02 0.02) = 0.000% HB ILE 119 - HN LEU 31 22.35 +/- 0.61 0.001% * 0.1125% (0.48 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 55 22.36 +/- 0.75 0.001% * 0.0903% (0.39 0.02 0.02) = 0.000% HB2 PRO 93 - HN LEU 31 19.93 +/- 0.53 0.001% * 0.0313% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LEU 31 26.49 +/- 0.65 0.000% * 0.0796% (0.34 0.02 0.02) = 0.000% HB3 GLU- 100 - HN PHE 55 29.94 +/- 0.40 0.000% * 0.1609% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LEU 31 26.56 +/- 0.88 0.000% * 0.0684% (0.29 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 55 28.20 +/- 0.59 0.000% * 0.0573% (0.25 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.01 A, kept. Peak 990 (1.34, 7.85, 118.81 ppm): 24 chemical-shift based assignments, quality = 0.777, support = 7.13, residual support = 232.8: O HB2 LEU 31 - HN LEU 31 2.50 +/- 0.18 99.571% * 96.0021% (0.78 7.13 232.76) = 99.999% kept HB3 PRO 93 - HN PHE 55 6.88 +/- 0.62 0.334% * 0.1142% (0.33 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 31 10.87 +/- 1.06 0.022% * 0.2796% (0.81 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 31 11.37 +/- 0.46 0.014% * 0.3049% (0.88 0.02 0.02) = 0.000% HB3 ASP- 44 - HN PHE 55 11.25 +/- 0.60 0.014% * 0.1569% (0.45 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 31 12.70 +/- 0.38 0.007% * 0.2463% (0.71 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN PHE 55 11.68 +/- 0.57 0.011% * 0.1202% (0.35 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 31 14.01 +/- 0.58 0.004% * 0.3216% (0.93 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 31 11.99 +/- 0.44 0.009% * 0.1210% (0.35 0.02 0.02) = 0.000% HB2 LEU 63 - HN PHE 55 13.30 +/- 0.49 0.005% * 0.1558% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 31 14.76 +/- 0.70 0.003% * 0.1569% (0.45 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 31 17.19 +/- 1.07 0.001% * 0.3195% (0.92 0.02 0.02) = 0.000% QB ALA 84 - HN PHE 55 14.73 +/- 0.62 0.003% * 0.1202% (0.35 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 31 21.08 +/- 1.47 0.000% * 0.3049% (0.88 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 31 19.88 +/- 0.50 0.000% * 0.2340% (0.68 0.02 0.02) = 0.000% HB3 LEU 80 - HN PHE 55 19.56 +/- 1.29 0.001% * 0.1487% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 31 17.70 +/- 0.53 0.001% * 0.0638% (0.18 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 55 20.69 +/- 0.92 0.000% * 0.1487% (0.43 0.02 0.02) = 0.000% HG LEU 98 - HN PHE 55 20.89 +/- 0.73 0.000% * 0.1364% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 31 26.36 +/- 0.62 0.000% * 0.2463% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN PHE 55 18.79 +/- 0.46 0.001% * 0.0311% (0.09 0.02 0.02) = 0.000% HB2 LEU 31 - HN PHE 55 26.27 +/- 0.64 0.000% * 0.1313% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 55 26.21 +/- 0.49 0.000% * 0.0765% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 55 31.89 +/- 0.55 0.000% * 0.0590% (0.17 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 991 (1.13, 7.85, 118.81 ppm): 14 chemical-shift based assignments, quality = 0.834, support = 7.13, residual support = 232.8: O HB3 LEU 31 - HN LEU 31 3.52 +/- 0.02 98.403% * 98.4068% (0.83 7.13 232.76) = 99.999% kept QB ALA 20 - HN LEU 31 10.98 +/- 0.29 0.108% * 0.2760% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN PHE 55 8.63 +/- 0.97 0.618% * 0.0463% (0.14 0.02 2.23) = 0.000% QG2 VAL 107 - HN PHE 55 8.56 +/- 0.32 0.487% * 0.0463% (0.14 0.02 0.02) = 0.000% QG1 VAL 24 - HN LEU 31 9.19 +/- 0.25 0.315% * 0.0685% (0.21 0.02 0.02) = 0.000% HG13 ILE 119 - HN PHE 55 13.48 +/- 0.57 0.032% * 0.1386% (0.42 0.02 0.02) = 0.000% QB ALA 20 - HN PHE 55 14.66 +/- 0.61 0.020% * 0.1346% (0.41 0.02 0.02) = 0.000% HG13 ILE 119 - HN LEU 31 19.77 +/- 0.74 0.003% * 0.2841% (0.86 0.02 0.02) = 0.000% QG2 VAL 107 - HN LEU 31 17.48 +/- 0.49 0.007% * 0.0950% (0.29 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN LEU 31 22.99 +/- 0.82 0.001% * 0.1619% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN PHE 55 21.20 +/- 0.37 0.002% * 0.0790% (0.24 0.02 0.02) = 0.000% HB3 LEU 31 - HN PHE 55 25.98 +/- 0.73 0.001% * 0.1346% (0.41 0.02 0.02) = 0.000% QG1 VAL 24 - HN PHE 55 20.91 +/- 0.84 0.002% * 0.0334% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LEU 31 27.95 +/- 0.81 0.000% * 0.0950% (0.29 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.03 A, kept. Peak 992 (0.79, 7.85, 118.81 ppm): 10 chemical-shift based assignments, quality = 0.639, support = 7.65, residual support = 232.7: HG LEU 31 - HN LEU 31 2.54 +/- 0.50 94.262% * 98.3781% (0.64 7.66 232.76) = 99.987% kept QD2 LEU 73 - HN LEU 31 5.79 +/- 0.50 2.038% * 0.3125% (0.78 0.02 3.23) = 0.007% QD1 ILE 56 - HN PHE 55 4.82 +/- 0.42 2.749% * 0.1809% (0.45 0.02 15.97) = 0.005% QG1 VAL 41 - HN LEU 31 6.05 +/- 0.43 0.946% * 0.0655% (0.16 0.02 0.02) = 0.001% QD1 ILE 56 - HN LEU 31 18.87 +/- 0.50 0.001% * 0.3708% (0.92 0.02 0.02) = 0.000% QD2 LEU 73 - HN PHE 55 16.09 +/- 0.95 0.002% * 0.1525% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 31 22.18 +/- 0.55 0.000% * 0.2570% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN PHE 55 20.93 +/- 0.45 0.000% * 0.1254% (0.31 0.02 0.02) = 0.000% HG LEU 31 - HN PHE 55 24.15 +/- 0.69 0.000% * 0.1254% (0.31 0.02 0.02) = 0.000% QG1 VAL 41 - HN PHE 55 19.44 +/- 0.65 0.001% * 0.0320% (0.08 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.06 A, kept. Peak 993 (0.04, 7.85, 118.81 ppm): 4 chemical-shift based assignments, quality = 0.184, support = 6.89, residual support = 232.8: QD2 LEU 31 - HN LEU 31 2.21 +/- 0.23 99.859% * 97.7465% (0.18 6.89 232.76) = 99.998% kept QG2 VAL 43 - HN LEU 31 6.88 +/- 0.38 0.139% * 1.4215% (0.92 0.02 0.02) = 0.002% QG2 VAL 43 - HN PHE 55 14.35 +/- 0.48 0.002% * 0.6935% (0.45 0.02 0.02) = 0.000% QD2 LEU 31 - HN PHE 55 19.11 +/- 0.57 0.000% * 0.1385% (0.09 0.02 0.02) = 0.000% Distance limit 3.79 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 = 0.602, support = 2.01, residual support = 3.23: QD1 LEU 73 - HN LEU 31 3.72 +/- 0.23 95.992% * 90.8358% (0.60 2.01 3.23) = 99.958% kept QD2 LEU 80 - HN LEU 31 8.06 +/- 0.59 1.120% * 1.3485% (0.90 0.02 0.02) = 0.017% QG1 VAL 83 - HN LEU 31 7.93 +/- 0.64 1.287% * 0.9039% (0.60 0.02 0.02) = 0.013% QD2 LEU 115 - HN PHE 55 7.79 +/- 0.47 1.316% * 0.6448% (0.43 0.02 0.35) = 0.010% QD1 LEU 63 - HN PHE 55 10.84 +/- 0.54 0.179% * 0.4410% (0.29 0.02 0.02) = 0.001% QD1 LEU 104 - HN LEU 31 14.17 +/- 0.81 0.035% * 1.3849% (0.92 0.02 0.02) = 0.001% QD1 LEU 63 - HN LEU 31 14.21 +/- 0.49 0.034% * 0.9039% (0.60 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 31 19.08 +/- 0.56 0.006% * 1.3218% (0.88 0.02 0.02) = 0.000% QD2 LEU 80 - HN PHE 55 17.35 +/- 0.89 0.010% * 0.6578% (0.44 0.02 0.02) = 0.000% QD1 LEU 73 - HN PHE 55 17.50 +/- 0.53 0.010% * 0.4410% (0.29 0.02 0.02) = 0.000% QD1 LEU 104 - HN PHE 55 19.82 +/- 0.53 0.004% * 0.6756% (0.45 0.02 0.02) = 0.000% QG1 VAL 83 - HN PHE 55 18.98 +/- 0.64 0.006% * 0.4410% (0.29 0.02 0.02) = 0.000% Distance limit 4.56 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 = 0.67, support = 7.98, residual support = 50.6: HB3 GLN 30 - HN LEU 31 2.75 +/- 0.18 91.325% * 87.8662% (0.68 8.03 51.00) = 98.918% kept HB ILE 56 - HN PHE 55 4.15 +/- 0.28 8.471% * 10.3580% (0.17 3.75 15.97) = 1.082% kept HB3 PRO 58 - HN PHE 55 8.15 +/- 0.61 0.147% * 0.1441% (0.44 0.02 0.02) = 0.000% HB2 MET 92 - HN PHE 55 11.03 +/- 0.91 0.027% * 0.1275% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 31 13.25 +/- 0.40 0.008% * 0.1586% (0.49 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 31 14.74 +/- 1.85 0.006% * 0.1131% (0.35 0.02 0.02) = 0.000% HB3 MET 96 - HN LEU 31 12.52 +/- 0.53 0.010% * 0.0465% (0.14 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 31 20.73 +/- 3.45 0.002% * 0.1707% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 31 22.77 +/- 0.60 0.000% * 0.2615% (0.81 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 31 23.96 +/- 0.76 0.000% * 0.2955% (0.91 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 55 16.40 +/- 0.54 0.002% * 0.0227% (0.07 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 31 22.19 +/- 0.69 0.000% * 0.1131% (0.35 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 55 23.05 +/- 0.60 0.000% * 0.1068% (0.33 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 55 25.99 +/- 1.75 0.000% * 0.0552% (0.17 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 55 34.25 +/- 3.47 0.000% * 0.0832% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 55 30.86 +/- 0.46 0.000% * 0.0774% (0.24 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 996 (2.72, 7.85, 118.81 ppm): 6 chemical-shift based assignments, quality = 0.527, support = 6.19, residual support = 45.4: HG2 GLN 30 - HN LEU 31 4.53 +/- 0.41 60.395% * 75.9681% (0.49 7.14 51.00) = 83.029% kept HB3 ASN 28 - HN LEU 31 4.87 +/- 0.14 39.576% * 23.6957% (0.71 1.53 18.22) = 16.971% kept QE LYS+ 121 - HN LEU 31 20.28 +/- 2.16 0.010% * 0.0548% (0.13 0.02 0.02) = 0.000% QE LYS+ 121 - HN PHE 55 18.11 +/- 0.72 0.015% * 0.0267% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HN PHE 55 23.73 +/- 0.64 0.003% * 0.1039% (0.24 0.02 0.02) = 0.000% HB3 ASN 28 - HN PHE 55 27.48 +/- 0.73 0.001% * 0.1509% (0.35 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.07 A, kept. Peak 997 (3.85, 7.85, 118.81 ppm): 18 chemical-shift based assignments, quality = 0.639, support = 6.4, residual support = 51.0: O HA GLN 30 - HN LEU 31 3.59 +/- 0.03 89.382% * 96.6670% (0.64 6.40 51.00) = 99.989% kept HB2 CYS 53 - HN PHE 55 5.37 +/- 0.27 8.372% * 0.0597% (0.13 0.02 0.02) = 0.006% HD3 PRO 52 - HN PHE 55 6.92 +/- 0.19 1.762% * 0.1640% (0.35 0.02 0.02) = 0.003% HB3 SER 37 - HN LEU 31 9.77 +/- 0.43 0.230% * 0.2490% (0.53 0.02 0.02) = 0.001% HB THR 39 - HN LEU 31 10.59 +/- 0.69 0.147% * 0.3194% (0.68 0.02 0.02) = 0.001% HB3 SER 82 - HN LEU 31 13.59 +/- 0.99 0.034% * 0.4311% (0.91 0.02 0.02) = 0.000% QB SER 13 - HN LEU 31 16.21 +/- 2.50 0.020% * 0.3361% (0.71 0.02 0.02) = 0.000% HA ILE 89 - HN PHE 55 15.41 +/- 0.83 0.015% * 0.1215% (0.26 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 31 17.28 +/- 0.52 0.007% * 0.2490% (0.53 0.02 0.02) = 0.000% HB THR 118 - HN PHE 55 14.42 +/- 0.34 0.022% * 0.0478% (0.10 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 31 21.26 +/- 0.73 0.002% * 0.1223% (0.26 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 31 25.58 +/- 0.60 0.001% * 0.3361% (0.71 0.02 0.02) = 0.000% HB THR 118 - HN LEU 31 21.58 +/- 0.62 0.002% * 0.0979% (0.21 0.02 0.02) = 0.000% HB3 SER 82 - HN PHE 55 24.55 +/- 0.67 0.001% * 0.2103% (0.44 0.02 0.02) = 0.000% QB SER 13 - HN PHE 55 25.92 +/- 2.20 0.001% * 0.1640% (0.35 0.02 0.02) = 0.000% HA GLN 30 - HN PHE 55 25.60 +/- 0.62 0.001% * 0.1474% (0.31 0.02 0.02) = 0.000% HB THR 39 - HN PHE 55 26.33 +/- 0.51 0.001% * 0.1558% (0.33 0.02 0.02) = 0.000% HB3 SER 37 - HN PHE 55 28.56 +/- 0.57 0.000% * 0.1215% (0.26 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 998 (4.13, 7.87, 121.30 ppm): 18 chemical-shift based assignments, quality = 0.612, support = 6.43, residual support = 164.3: O HA ARG+ 54 - HN ARG+ 54 2.68 +/- 0.02 99.913% * 96.9551% (0.61 6.43 164.33) = 100.000% kept HA LEU 115 - HN ARG+ 54 13.04 +/- 0.42 0.008% * 0.4651% (0.94 0.02 0.02) = 0.000% HA LEU 115 - HN ASP- 62 10.08 +/- 0.59 0.039% * 0.0870% (0.18 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASP- 62 10.68 +/- 0.60 0.027% * 0.0564% (0.11 0.02 0.02) = 0.000% HA GLU- 114 - HN ARG+ 54 16.14 +/- 0.26 0.002% * 0.3015% (0.61 0.02 0.02) = 0.000% HA GLU- 114 - HN ASP- 62 14.43 +/- 0.57 0.004% * 0.0564% (0.11 0.02 0.02) = 0.000% HA ALA 124 - HN ASP- 62 15.81 +/- 1.09 0.003% * 0.0459% (0.09 0.02 0.02) = 0.000% HA LYS+ 81 - HN ARG+ 54 17.49 +/- 0.77 0.001% * 0.0816% (0.17 0.02 0.02) = 0.000% HA ASN 28 - HN ARG+ 54 24.44 +/- 0.70 0.000% * 0.4661% (0.95 0.02 0.02) = 0.000% HA ALA 34 - HN ASP- 62 18.84 +/- 0.55 0.001% * 0.0825% (0.17 0.02 0.02) = 0.000% HA ALA 34 - HN ARG+ 54 26.51 +/- 0.59 0.000% * 0.4409% (0.89 0.02 0.02) = 0.000% HA1 GLY 101 - HN ARG+ 54 26.91 +/- 1.22 0.000% * 0.3732% (0.76 0.02 0.02) = 0.000% HA ASN 28 - HN ASP- 62 21.51 +/- 0.78 0.000% * 0.0872% (0.18 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASP- 62 21.10 +/- 1.23 0.000% * 0.0698% (0.14 0.02 0.02) = 0.000% HA ALA 124 - HN ARG+ 54 26.48 +/- 0.93 0.000% * 0.2452% (0.50 0.02 0.02) = 0.000% HA THR 26 - HN ARG+ 54 24.63 +/- 0.59 0.000% * 0.1439% (0.29 0.02 0.02) = 0.000% HA THR 26 - HN ASP- 62 22.12 +/- 0.53 0.000% * 0.0269% (0.05 0.02 0.02) = 0.000% HA LYS+ 81 - HN ASP- 62 22.17 +/- 0.49 0.000% * 0.0153% (0.03 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1000 (3.68, 6.63, 116.57 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 4.02, residual support = 73.0: O HB2 TRP 49 - HN TRP 49 3.57 +/- 0.01 99.956% * 98.0932% (0.98 4.02 73.02) = 100.000% kept HA ALA 84 - HN TRP 49 14.18 +/- 0.39 0.026% * 0.4932% (0.99 0.02 0.02) = 0.000% HA2 GLY 109 - HN TRP 49 15.52 +/- 0.88 0.016% * 0.4463% (0.90 0.02 0.02) = 0.000% HA ILE 119 - HN TRP 49 22.89 +/- 0.41 0.001% * 0.4707% (0.95 0.02 0.02) = 0.000% HA THR 118 - HN TRP 49 24.49 +/- 0.34 0.001% * 0.4965% (1.00 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1001 (0.37, 11.10, 134.86 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 2.65, residual support = 17.0: QB ALA 47 - HE1 TRP 49 2.06 +/- 0.06 99.998% * 98.6193% (1.00 2.65 16.97) = 100.000% kept QG1 VAL 42 - HE1 TRP 49 14.43 +/- 0.47 0.001% * 0.7203% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 112 - HE1 TRP 49 15.03 +/- 1.06 0.001% * 0.5127% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HE1 TRP 49 16.40 +/- 0.50 0.000% * 0.1477% (0.20 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1002 (0.37, 6.63, 116.57 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.91, residual support = 17.0: QB ALA 47 - HN TRP 49 2.83 +/- 0.06 99.993% * 99.0596% (1.00 3.91 16.97) = 100.000% kept QG1 VAL 42 - HN TRP 49 16.00 +/- 0.31 0.003% * 0.4906% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN TRP 49 17.67 +/- 1.09 0.002% * 0.3492% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN TRP 49 16.82 +/- 0.54 0.002% * 0.1006% (0.20 0.02 0.02) = 0.000% Distance limit 3.82 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 = 0.769, support = 0.0663, residual support = 0.0199: HB2 CYS 53 - HN ALA 47 4.05 +/- 0.56 92.564% * 11.6439% (0.90 0.02 0.02) = 73.920% kept HD3 PRO 52 - HN ALA 47 6.63 +/- 0.35 7.064% * 53.2939% (0.41 0.20 0.02) = 25.819% kept HD2 PRO 58 - HN ALA 47 10.65 +/- 0.82 0.324% * 10.3963% (0.80 0.02 0.02) = 0.231% HA VAL 83 - HN ALA 47 15.34 +/- 0.46 0.040% * 9.4279% (0.73 0.02 0.02) = 0.026% HA GLN 30 - HN ALA 47 20.41 +/- 0.57 0.007% * 6.3197% (0.49 0.02 0.02) = 0.003% HA GLU- 100 - HN ALA 47 26.02 +/- 0.43 0.002% * 8.9184% (0.69 0.02 0.02) = 0.001% Distance limit 4.24 A violated in 0 structures by 0.10 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1004 (2.28, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 3.03, residual support = 35.0: O HB2 ASP- 44 - HN ASP- 44 2.62 +/- 0.17 99.207% * 96.4610% (0.87 3.03 35.04) = 99.995% kept HB3 PHE 72 - HN ASP- 44 6.54 +/- 0.90 0.744% * 0.5611% (0.76 0.02 0.02) = 0.004% QG GLN 90 - HN ASP- 44 11.71 +/- 0.86 0.014% * 0.5043% (0.69 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 44 13.34 +/- 1.21 0.007% * 0.6945% (0.95 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 44 11.29 +/- 0.51 0.017% * 0.2504% (0.34 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 44 14.40 +/- 1.56 0.005% * 0.6132% (0.84 0.02 0.02) = 0.000% HG2 MET 92 - HN ASP- 44 14.14 +/- 0.70 0.004% * 0.1286% (0.18 0.02 0.02) = 0.000% QB MET 11 - HN ASP- 44 21.69 +/- 2.49 0.000% * 0.6584% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 44 19.23 +/- 0.59 0.001% * 0.1286% (0.18 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1005 (1.70, 8.78, 123.55 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 2.71, residual support = 6.73: HB2 LEU 73 - HN ASP- 44 4.53 +/- 0.26 96.099% * 95.6225% (0.87 2.71 6.73) = 99.983% kept QG1 ILE 56 - HN ASP- 44 9.16 +/- 0.39 1.502% * 0.4938% (0.61 0.02 0.02) = 0.008% QD LYS+ 106 - HN ASP- 44 11.52 +/- 0.68 0.391% * 0.7981% (0.98 0.02 0.02) = 0.003% HB ILE 89 - HN ASP- 44 9.65 +/- 0.42 1.110% * 0.1256% (0.15 0.02 0.02) = 0.002% HB3 MET 92 - HN ASP- 44 12.82 +/- 0.44 0.203% * 0.5912% (0.73 0.02 0.02) = 0.001% QD LYS+ 99 - HN ASP- 44 13.89 +/- 0.49 0.124% * 0.8070% (0.99 0.02 0.02) = 0.001% HG3 PRO 93 - HN ASP- 44 11.90 +/- 0.43 0.316% * 0.2513% (0.31 0.02 0.02) = 0.001% HB3 LYS+ 99 - HN ASP- 44 13.64 +/- 0.89 0.149% * 0.3963% (0.49 0.02 0.02) = 0.001% HD2 LYS+ 111 - HN ASP- 44 18.68 +/- 0.39 0.020% * 0.4938% (0.61 0.02 0.02) = 0.000% QD LYS+ 102 - HN ASP- 44 15.81 +/- 0.86 0.059% * 0.1426% (0.18 0.02 0.02) = 0.000% HB2 LEU 123 - HN ASP- 44 17.99 +/- 0.47 0.026% * 0.2777% (0.34 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.23 A, kept. Peak 1006 (1.51, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.586, support = 1.25, residual support = 5.98: HB2 LYS+ 74 - HN ASP- 44 4.93 +/- 0.38 69.703% * 61.9833% (0.65 1.22 5.98) = 83.625% kept HD3 LYS+ 74 - HN ASP- 44 5.90 +/- 0.61 27.702% * 30.4151% (0.28 1.40 5.98) = 16.308% kept QG2 THR 26 - HN ASP- 44 9.01 +/- 0.38 1.895% * 1.4054% (0.90 0.02 0.02) = 0.052% HG2 LYS+ 65 - HN ASP- 44 13.01 +/- 1.06 0.240% * 1.4824% (0.95 0.02 0.02) = 0.007% HD2 LYS+ 121 - HN ASP- 44 15.65 +/- 1.14 0.076% * 1.5361% (0.98 0.02 0.02) = 0.002% QD LYS+ 66 - HN ASP- 44 15.21 +/- 0.69 0.082% * 1.4054% (0.90 0.02 0.02) = 0.002% HG LEU 104 - HN ASP- 44 13.62 +/- 0.48 0.155% * 0.6443% (0.41 0.02 0.02) = 0.002% HB3 LYS+ 121 - HN ASP- 44 15.65 +/- 1.04 0.071% * 0.6443% (0.41 0.02 0.02) = 0.001% HB3 LYS+ 111 - HN ASP- 44 15.33 +/- 0.36 0.076% * 0.4837% (0.31 0.02 0.02) = 0.001% Distance limit 4.50 A violated in 1 structures by 0.16 A, kept. Peak 1007 (1.35, 8.78, 123.55 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 3.36, residual support = 35.0: O HB3 ASP- 44 - HN ASP- 44 3.42 +/- 0.38 98.218% * 95.3591% (0.99 3.36 35.04) = 99.991% kept HB2 LEU 63 - HN ASP- 44 8.90 +/- 0.84 0.467% * 0.5413% (0.95 0.02 0.02) = 0.003% HG LEU 98 - HN ASP- 44 9.08 +/- 0.42 0.360% * 0.5413% (0.95 0.02 0.02) = 0.002% QB ALA 84 - HN ASP- 44 9.06 +/- 0.36 0.312% * 0.4964% (0.87 0.02 0.02) = 0.002% HB3 PRO 93 - HN ASP- 44 9.53 +/- 0.46 0.247% * 0.4780% (0.84 0.02 0.02) = 0.001% HB3 LEU 80 - HN ASP- 44 9.78 +/- 1.00 0.223% * 0.4964% (0.87 0.02 0.02) = 0.001% HB2 LEU 31 - HN ASP- 44 11.94 +/- 0.42 0.067% * 0.4155% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ASP- 44 12.28 +/- 0.37 0.057% * 0.1591% (0.28 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 44 17.45 +/- 1.10 0.007% * 0.5672% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 44 15.30 +/- 0.72 0.016% * 0.2148% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ASP- 44 16.83 +/- 0.37 0.008% * 0.3702% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 44 18.46 +/- 0.41 0.005% * 0.1591% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ASP- 44 17.88 +/- 0.41 0.006% * 0.1132% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 44 17.60 +/- 0.92 0.007% * 0.0883% (0.15 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.14 A, kept. Peak 1008 (0.75, 8.78, 123.55 ppm): 7 chemical-shift based assignments, quality = 0.896, support = 4.17, residual support = 15.3: QG1 VAL 43 - HN ASP- 44 4.29 +/- 0.08 79.396% * 97.7613% (0.90 4.17 15.36) = 99.871% kept QG2 VAL 18 - HN ASP- 44 6.18 +/- 0.68 10.890% * 0.5214% (1.00 0.02 0.02) = 0.073% QG2 THR 46 - HN ASP- 44 6.73 +/- 0.46 5.911% * 0.5180% (0.99 0.02 0.02) = 0.039% QG1 VAL 41 - HN ASP- 44 8.20 +/- 0.60 1.868% * 0.3795% (0.73 0.02 0.02) = 0.009% QD1 ILE 19 - HN ASP- 44 8.59 +/- 0.26 1.243% * 0.3994% (0.76 0.02 0.02) = 0.006% HG LEU 31 - HN ASP- 44 9.92 +/- 0.54 0.573% * 0.1034% (0.20 0.02 0.02) = 0.001% QD2 LEU 104 - HN ASP- 44 12.85 +/- 0.60 0.119% * 0.3170% (0.61 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.19 A, kept. Peak 1009 (0.06, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.71, residual support = 15.4: QG2 VAL 43 - HN ASP- 44 2.75 +/- 0.21 98.557% * 99.0020% (0.65 3.71 15.36) = 99.996% kept QD2 LEU 31 - HN ASP- 44 7.12 +/- 0.38 0.387% * 0.6313% (0.76 0.02 0.02) = 0.003% QD1 ILE 89 - HN ASP- 44 6.29 +/- 0.21 0.760% * 0.1118% (0.14 0.02 0.02) = 0.001% QG2 VAL 83 - HN ASP- 44 7.42 +/- 0.54 0.297% * 0.2550% (0.31 0.02 0.02) = 0.001% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1010 (4.84, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.524, support = 0.02, residual support = 0.02: HA PHE 45 - HN VAL 43 8.38 +/- 0.07 96.429% * 36.5033% (0.53 0.02 0.02) = 97.223% kept HA THR 23 - HN VAL 43 15.56 +/- 0.51 2.406% * 21.4145% (0.31 0.02 0.02) = 1.423% kept HA ASP- 78 - HN VAL 43 17.51 +/- 0.24 1.165% * 42.0822% (0.61 0.02 0.02) = 1.354% kept Distance limit 4.40 A violated in 20 structures by 3.93 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 4.62 +/- 0.14 100.000% *100.0000% (0.53 1.50 16.41) = 100.000% kept Distance limit 4.40 A violated in 1 structures by 0.22 A, kept. Peak 1012 (2.21, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 2.96, residual support = 16.4: HB2 MET 96 - HN VAL 43 2.71 +/- 0.31 99.835% * 97.4132% (0.97 2.96 16.41) = 99.999% kept HB VAL 70 - HN VAL 43 9.48 +/- 0.34 0.071% * 0.6123% (0.90 0.02 0.02) = 0.000% HB2 ASP- 105 - HN VAL 43 9.53 +/- 0.28 0.068% * 0.1898% (0.28 0.02 0.02) = 0.000% QG GLN 17 - HN VAL 43 13.26 +/- 0.67 0.009% * 0.5702% (0.84 0.02 0.02) = 0.000% HG2 GLU- 100 - HN VAL 43 13.37 +/- 0.77 0.009% * 0.3865% (0.57 0.02 0.02) = 0.000% HB3 ASP- 76 - HN VAL 43 14.11 +/- 0.50 0.006% * 0.3323% (0.49 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 43 17.59 +/- 0.44 0.002% * 0.4957% (0.73 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1013 (1.76, 9.16, 125.94 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.22, residual support = 59.8: O HB VAL 43 - HN VAL 43 2.67 +/- 0.12 99.931% * 98.9755% (0.87 4.22 59.78) = 100.000% kept HB2 LYS+ 99 - HN VAL 43 10.04 +/- 0.49 0.039% * 0.4133% (0.76 0.02 0.02) = 0.000% HB ILE 89 - HN VAL 43 10.83 +/- 0.35 0.024% * 0.0947% (0.18 0.02 0.02) = 0.000% QD LYS+ 81 - HN VAL 43 16.95 +/- 0.40 0.002% * 0.4330% (0.80 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 43 14.68 +/- 0.54 0.004% * 0.0834% (0.15 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1014 (1.37, 9.16, 125.94 ppm): 15 chemical-shift based assignments, quality = 0.807, support = 5.15, residual support = 34.6: HB VAL 42 - HN VAL 43 4.32 +/- 0.14 50.467% * 65.7526% (0.84 5.60 38.34) = 89.587% kept HG LEU 98 - HN VAL 43 4.99 +/- 0.44 22.500% * 10.4879% (0.49 1.53 0.12) = 6.371% kept HB3 LEU 73 - HN VAL 43 6.43 +/- 1.17 8.036% * 14.0360% (0.90 1.11 8.33) = 3.045% kept HB3 ASP- 44 - HN VAL 43 6.57 +/- 0.41 4.613% * 7.7999% (0.25 2.22 15.36) = 0.971% QB LEU 98 - HN VAL 43 5.54 +/- 0.51 12.368% * 0.0493% (0.18 0.02 0.12) = 0.016% HG3 LYS+ 106 - HN VAL 43 8.94 +/- 0.30 0.649% * 0.2806% (1.00 0.02 0.02) = 0.005% QB ALA 84 - HN VAL 43 10.50 +/- 0.30 0.248% * 0.1706% (0.61 0.02 0.02) = 0.001% HB2 LEU 63 - HN VAL 43 8.86 +/- 0.69 0.762% * 0.0493% (0.18 0.02 0.02) = 0.001% HB3 PRO 93 - HN VAL 43 11.39 +/- 0.53 0.158% * 0.1819% (0.65 0.02 0.02) = 0.001% HG3 LYS+ 102 - HN VAL 43 13.36 +/- 0.85 0.061% * 0.2596% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN VAL 43 13.31 +/- 0.57 0.062% * 0.2149% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 43 15.06 +/- 0.78 0.028% * 0.2349% (0.84 0.02 0.02) = 0.000% QB ALA 124 - HN VAL 43 15.43 +/- 1.03 0.028% * 0.1056% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 43 18.35 +/- 0.34 0.009% * 0.2714% (0.97 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 43 18.73 +/- 1.96 0.010% * 0.1056% (0.38 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1015 (0.75, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 5.11, residual support = 59.8: QG1 VAL 43 - HN VAL 43 2.22 +/- 0.22 99.457% * 98.1663% (0.90 5.11 59.78) = 99.998% kept QG1 VAL 41 - HN VAL 43 6.06 +/- 0.80 0.429% * 0.3108% (0.73 0.02 1.11) = 0.001% QG2 VAL 18 - HN VAL 43 8.41 +/- 0.58 0.041% * 0.4271% (1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 43 9.19 +/- 0.58 0.023% * 0.2596% (0.61 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 43 10.28 +/- 0.48 0.011% * 0.4243% (0.99 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 43 10.33 +/- 0.34 0.011% * 0.3271% (0.76 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 43 9.26 +/- 0.82 0.027% * 0.0847% (0.20 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1016 (0.56, 9.16, 125.94 ppm): 8 chemical-shift based assignments, quality = 0.709, support = 2.07, residual support = 1.21: QG2 VAL 41 - HN VAL 43 4.52 +/- 0.48 9.632% * 89.0574% (0.73 2.23 1.11) = 92.363% kept QD2 LEU 98 - HN VAL 43 2.98 +/- 0.33 86.260% * 0.5793% (0.53 0.02 0.12) = 5.381% kept QD1 LEU 73 - HN VAL 43 5.59 +/- 0.51 2.553% * 7.8482% (0.45 0.32 8.33) = 2.157% kept QD1 LEU 63 - HN VAL 43 6.39 +/- 0.35 1.087% * 0.4937% (0.45 0.02 0.02) = 0.058% QD2 LEU 63 - HN VAL 43 7.91 +/- 0.73 0.311% * 1.0793% (0.98 0.02 0.02) = 0.036% QD1 LEU 80 - HN VAL 43 11.06 +/- 1.20 0.051% * 0.5793% (0.53 0.02 0.02) = 0.003% QD2 LEU 80 - HN VAL 43 10.36 +/- 0.79 0.063% * 0.1699% (0.15 0.02 0.02) = 0.001% QD2 LEU 115 - HN VAL 43 10.79 +/- 0.32 0.043% * 0.1928% (0.18 0.02 0.02) = 0.001% Distance limit 4.17 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 = 5.09, residual support = 38.3: QG1 VAL 42 - HN VAL 43 2.62 +/- 0.21 99.878% * 99.2388% (0.97 5.09 38.34) = 100.000% kept QB ALA 64 - HN VAL 43 8.27 +/- 0.35 0.114% * 0.0800% (0.20 0.02 0.02) = 0.000% QB ALA 47 - HN VAL 43 13.26 +/- 0.16 0.006% * 0.4035% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 43 17.18 +/- 1.20 0.002% * 0.2778% (0.69 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1018 (0.08, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.841, support = 0.02, residual support = 0.02: QD1 ILE 89 - HN VAL 43 6.55 +/- 0.22 41.321% * 34.1913% (0.90 0.02 0.02) = 44.708% kept QD2 LEU 31 - HN VAL 43 6.43 +/- 0.46 46.921% * 27.6841% (0.73 0.02 0.02) = 41.106% kept QG2 VAL 83 - HN VAL 43 8.16 +/- 0.47 11.758% * 38.1246% (1.00 0.02 0.02) = 14.186% kept Distance limit 3.90 A violated in 20 structures by 1.73 A, eliminated. Peak unassigned. Peak 1019 (1.83, 8.95, 126.35 ppm): 13 chemical-shift based assignments, quality = 0.931, support = 5.31, residual support = 23.7: HB VAL 41 - HN VAL 42 4.28 +/- 0.20 68.051% * 88.2630% (0.97 5.44 24.72) = 95.347% kept HB2 LEU 71 - HN VAL 42 4.95 +/- 0.31 29.633% * 9.8751% (0.22 2.64 2.44) = 4.645% kept HG12 ILE 103 - HN VAL 42 9.30 +/- 0.37 0.693% * 0.3363% (1.00 0.02 0.02) = 0.004% QB LYS+ 66 - HN VAL 42 10.19 +/- 0.43 0.407% * 0.2809% (0.84 0.02 0.02) = 0.002% QB LYS+ 102 - HN VAL 42 11.16 +/- 0.54 0.232% * 0.1147% (0.34 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 42 13.78 +/- 0.88 0.070% * 0.3016% (0.90 0.02 0.02) = 0.000% HB3 ASP- 105 - HN VAL 42 10.28 +/- 0.35 0.368% * 0.0519% (0.15 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 42 11.40 +/- 0.39 0.204% * 0.0839% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 42 12.25 +/- 0.92 0.147% * 0.0749% (0.22 0.02 0.02) = 0.000% HB ILE 103 - HN VAL 42 11.78 +/- 0.31 0.165% * 0.0666% (0.20 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 42 16.62 +/- 0.41 0.021% * 0.1904% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 42 20.99 +/- 0.54 0.005% * 0.3016% (0.90 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 42 20.61 +/- 0.51 0.006% * 0.0589% (0.18 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.02 A, kept. Peak 1020 (1.38, 8.95, 126.35 ppm): 15 chemical-shift based assignments, quality = 0.98, support = 5.5, residual support = 86.8: O HB VAL 42 - HN VAL 42 2.43 +/- 0.16 98.695% * 97.0487% (0.98 5.50 86.76) = 99.997% kept HB3 LEU 73 - HN VAL 42 6.36 +/- 0.78 0.573% * 0.3406% (0.95 0.02 2.26) = 0.002% QB LEU 98 - HN VAL 42 6.05 +/- 0.51 0.498% * 0.2038% (0.57 0.02 0.40) = 0.001% HG LEU 98 - HN VAL 42 7.19 +/- 0.37 0.164% * 0.0487% (0.14 0.02 0.40) = 0.000% HG3 LYS+ 33 - HN VAL 42 10.63 +/- 0.80 0.016% * 0.3592% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN VAL 42 10.02 +/- 0.39 0.023% * 0.1111% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN VAL 42 12.04 +/- 0.25 0.007% * 0.2751% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 42 12.70 +/- 0.82 0.005% * 0.3529% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN VAL 42 13.78 +/- 0.72 0.003% * 0.3323% (0.92 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 42 15.81 +/- 1.93 0.002% * 0.3007% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 42 14.05 +/- 2.04 0.004% * 0.1001% (0.28 0.02 0.02) = 0.000% QB ALA 84 - HN VAL 42 13.75 +/- 0.30 0.003% * 0.0712% (0.20 0.02 0.02) = 0.000% HB3 PRO 93 - HN VAL 42 14.49 +/- 0.47 0.002% * 0.0802% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - HN VAL 42 15.15 +/- 0.73 0.002% * 0.0630% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 42 20.21 +/- 0.45 0.000% * 0.3123% (0.87 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1021 (0.91, 8.95, 126.35 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 1.23, residual support = 1.81: QD1 LEU 40 - HN VAL 42 4.57 +/- 0.07 95.258% * 97.9175% (0.98 1.24 1.81) = 99.935% kept QD2 LEU 67 - HN VAL 42 7.83 +/- 0.75 4.621% * 1.2952% (0.80 0.02 0.02) = 0.064% QG1 VAL 108 - HN VAL 42 13.90 +/- 0.24 0.121% * 0.7873% (0.49 0.02 0.02) = 0.001% Distance limit 4.36 A violated in 0 structures by 0.21 A, kept. Peak 1022 (0.75, 8.95, 126.35 ppm): 7 chemical-shift based assignments, quality = 0.804, support = 4.98, residual support = 30.9: QG1 VAL 41 - HN VAL 42 4.14 +/- 0.28 52.562% * 49.4301% (0.73 5.44 24.72) = 54.496% kept QG1 VAL 43 - HN VAL 42 4.27 +/- 0.18 43.654% * 49.6794% (0.90 4.43 38.34) = 45.489% kept QG2 VAL 18 - HN VAL 42 7.27 +/- 0.48 2.016% * 0.2498% (1.00 0.02 0.02) = 0.011% QD1 ILE 19 - HN VAL 42 8.86 +/- 0.53 0.628% * 0.1913% (0.76 0.02 0.02) = 0.003% QD2 LEU 104 - HN VAL 42 9.32 +/- 0.55 0.461% * 0.1518% (0.61 0.02 0.02) = 0.001% HG LEU 31 - HN VAL 42 9.70 +/- 1.29 0.587% * 0.0495% (0.20 0.02 0.02) = 0.001% QG2 THR 46 - HN VAL 42 12.01 +/- 0.51 0.093% * 0.2481% (0.99 0.02 0.02) = 0.000% Distance limit 3.94 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 = 5.9, residual support = 24.7: QG2 VAL 41 - HN VAL 42 2.81 +/- 0.27 90.933% * 98.5029% (0.73 5.90 24.72) = 99.976% kept QD2 LEU 98 - HN VAL 42 4.79 +/- 0.31 4.544% * 0.2417% (0.53 0.02 0.40) = 0.012% QD1 LEU 73 - HN VAL 42 5.19 +/- 0.39 2.988% * 0.2060% (0.45 0.02 2.26) = 0.007% QD2 LEU 63 - HN VAL 42 6.92 +/- 1.03 0.640% * 0.4503% (0.98 0.02 0.02) = 0.003% QD1 LEU 63 - HN VAL 42 6.32 +/- 0.54 0.843% * 0.2060% (0.45 0.02 0.02) = 0.002% QD1 LEU 80 - HN VAL 42 12.88 +/- 1.23 0.013% * 0.2417% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 42 11.69 +/- 0.57 0.020% * 0.0805% (0.18 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 42 12.10 +/- 0.85 0.019% * 0.0709% (0.15 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1024 (0.36, 8.95, 126.35 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 5.46, residual support = 86.8: QG1 VAL 42 - HN VAL 42 3.72 +/- 0.09 99.977% * 99.2618% (0.87 5.46 86.76) = 100.000% kept QB ALA 47 - HN VAL 42 15.90 +/- 0.18 0.016% * 0.3202% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 42 18.82 +/- 1.23 0.006% * 0.4180% (1.00 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1025 (0.15, 8.95, 126.35 ppm): 3 chemical-shift based assignments, quality = 0.598, support = 5.25, residual support = 85.1: QG2 VAL 42 - HN VAL 42 2.61 +/- 0.30 73.332% * 94.7028% (0.61 5.32 86.76) = 98.107% kept QG2 VAL 70 - HN VAL 42 3.18 +/- 0.40 26.613% * 5.0342% (0.14 1.27 1.25) = 1.893% kept QG2 VAL 75 - HN VAL 42 8.82 +/- 0.31 0.054% * 0.2630% (0.45 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1026 (1.82, 9.02, 128.16 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 4.37, residual support = 73.1: O HB VAL 41 - HN VAL 41 2.86 +/- 0.35 97.070% * 97.1016% (0.90 4.37 73.09) = 99.990% kept HB2 LEU 71 - HN VAL 41 5.66 +/- 0.35 2.220% * 0.3007% (0.61 0.02 2.75) = 0.007% HG12 ILE 103 - HN VAL 41 7.49 +/- 0.39 0.406% * 0.3789% (0.76 0.02 0.02) = 0.002% QB LYS+ 102 - HN VAL 41 7.85 +/- 0.67 0.267% * 0.3789% (0.76 0.02 0.02) = 0.001% QB LYS+ 66 - HN VAL 41 12.38 +/- 0.40 0.018% * 0.4913% (0.99 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 41 14.47 +/- 0.34 0.007% * 0.3207% (0.65 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 41 15.10 +/- 0.81 0.006% * 0.2413% (0.49 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 41 19.43 +/- 0.37 0.001% * 0.4689% (0.95 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 41 15.23 +/- 0.84 0.005% * 0.0765% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 41 24.04 +/- 0.53 0.000% * 0.2413% (0.49 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.18, support = 3.95, residual support = 19.5: HG LEU 40 - HN VAL 41 3.42 +/- 0.60 96.850% * 56.5678% (0.18 3.99 19.68) = 98.787% kept HG LEU 73 - HN VAL 41 6.89 +/- 0.53 2.093% * 31.5368% (0.61 0.64 0.94) = 1.190% kept HB3 LEU 67 - HN VAL 41 8.99 +/- 0.39 0.444% * 1.5308% (0.95 0.02 0.02) = 0.012% HG2 LYS+ 102 - HN VAL 41 9.41 +/- 0.77 0.329% * 0.7877% (0.49 0.02 0.02) = 0.005% HG12 ILE 19 - HN VAL 41 12.00 +/- 0.79 0.084% * 1.4513% (0.90 0.02 0.02) = 0.002% QG LYS+ 66 - HN VAL 41 13.66 +/- 0.90 0.041% * 1.2958% (0.80 0.02 0.02) = 0.001% QB ALA 61 - HN VAL 41 13.93 +/- 0.41 0.032% * 1.6147% (1.00 0.02 0.02) = 0.001% HD3 LYS+ 121 - HN VAL 41 13.70 +/- 2.16 0.050% * 0.5520% (0.34 0.02 0.02) = 0.001% HB3 LYS+ 74 - HN VAL 41 13.79 +/- 0.34 0.033% * 0.4995% (0.31 0.02 0.02) = 0.000% HG LEU 80 - HN VAL 41 16.65 +/- 1.18 0.010% * 1.5617% (0.97 0.02 0.02) = 0.000% QB ALA 110 - HN VAL 41 17.41 +/- 0.46 0.008% * 1.5308% (0.95 0.02 0.02) = 0.000% HB2 LEU 80 - HN VAL 41 16.74 +/- 0.62 0.010% * 0.7877% (0.49 0.02 0.02) = 0.000% HB3 LEU 115 - HN VAL 41 15.84 +/- 0.54 0.015% * 0.2834% (0.18 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 5 structures by 0.22 A, kept. Peak 1028 (1.28, 9.02, 128.16 ppm): 7 chemical-shift based assignments, quality = 0.846, support = 1.41, residual support = 8.46: QB ALA 34 - HN VAL 41 4.27 +/- 0.31 78.212% * 72.8153% (0.90 1.40 9.20) = 91.832% kept QG2 THR 39 - HN VAL 41 5.38 +/- 0.22 21.084% * 24.0038% (0.28 1.49 0.13) = 8.161% kept HG3 LYS+ 38 - HN VAL 41 9.89 +/- 0.69 0.579% * 0.6099% (0.53 0.02 0.02) = 0.006% QG2 ILE 56 - HN VAL 41 14.22 +/- 0.50 0.060% * 0.8417% (0.73 0.02 0.02) = 0.001% QG2 THR 23 - HN VAL 41 17.81 +/- 0.48 0.015% * 1.1489% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN VAL 41 15.29 +/- 0.33 0.038% * 0.2581% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN VAL 41 18.56 +/- 0.76 0.012% * 0.3223% (0.28 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.05 A, kept. Peak 1029 (0.98, 9.02, 128.16 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 4.41, residual support = 19.7: QD2 LEU 40 - HN VAL 41 2.61 +/- 0.64 98.946% * 97.7012% (0.92 4.41 19.68) = 99.996% kept QD1 LEU 67 - HN VAL 41 7.85 +/- 0.77 0.300% * 0.4540% (0.95 0.02 0.02) = 0.001% QD2 LEU 71 - HN VAL 41 7.66 +/- 0.28 0.279% * 0.3105% (0.65 0.02 2.75) = 0.001% QG2 ILE 103 - HN VAL 41 8.47 +/- 0.21 0.157% * 0.4757% (0.99 0.02 0.02) = 0.001% QD1 ILE 103 - HN VAL 41 7.99 +/- 0.57 0.287% * 0.2525% (0.53 0.02 0.02) = 0.001% QG2 ILE 119 - HN VAL 41 12.23 +/- 0.55 0.017% * 0.1637% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN VAL 41 14.95 +/- 0.66 0.005% * 0.4788% (1.00 0.02 0.02) = 0.000% HB VAL 75 - HN VAL 41 13.56 +/- 0.74 0.010% * 0.1637% (0.34 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1030 (0.76, 9.02, 128.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 73.1: QG1 VAL 41 - HN VAL 41 2.56 +/- 0.50 95.997% * 98.2088% (1.00 4.54 73.09) = 99.988% kept QG1 VAL 43 - HN VAL 41 5.30 +/- 0.14 1.980% * 0.4092% (0.95 0.02 1.11) = 0.009% QD2 LEU 73 - HN VAL 41 5.92 +/- 0.65 1.471% * 0.1939% (0.45 0.02 0.94) = 0.003% QD2 LEU 104 - HN VAL 41 6.77 +/- 0.59 0.445% * 0.0856% (0.20 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 41 9.45 +/- 1.34 0.050% * 0.2624% (0.61 0.02 0.02) = 0.000% QG2 VAL 18 - HN VAL 41 10.78 +/- 0.45 0.026% * 0.3306% (0.76 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 41 10.93 +/- 0.58 0.023% * 0.1335% (0.31 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 41 15.03 +/- 0.48 0.004% * 0.2798% (0.65 0.02 0.02) = 0.000% QD1 ILE 56 - HN VAL 41 14.96 +/- 0.53 0.004% * 0.0963% (0.22 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1031 (0.56, 9.02, 128.16 ppm): 8 chemical-shift based assignments, quality = 0.691, support = 3.88, residual support = 62.4: QG2 VAL 41 - HN VAL 41 3.77 +/- 0.11 52.375% * 79.0166% (0.73 4.38 73.09) = 82.615% kept QD2 LEU 98 - HN VAL 41 3.92 +/- 0.48 44.334% * 19.6244% (0.53 1.50 11.87) = 17.368% kept QD1 LEU 73 - HN VAL 41 6.35 +/- 0.30 2.405% * 0.2230% (0.45 0.02 0.94) = 0.011% QD2 LEU 63 - HN VAL 41 8.90 +/- 1.03 0.441% * 0.4875% (0.98 0.02 0.02) = 0.004% QD1 LEU 63 - HN VAL 41 8.74 +/- 0.51 0.380% * 0.2230% (0.45 0.02 0.02) = 0.002% QD1 LEU 80 - HN VAL 41 14.56 +/- 1.11 0.019% * 0.2617% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 41 13.92 +/- 0.57 0.022% * 0.0871% (0.18 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 41 13.60 +/- 0.82 0.025% * 0.0767% (0.15 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1032 (0.21, 9.02, 128.16 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 2.71, residual support = 2.71: QG2 VAL 70 - HN VAL 41 3.96 +/- 0.25 99.561% * 98.4434% (0.18 2.71 2.71) = 99.993% kept QG2 THR 118 - HN VAL 41 9.86 +/- 0.34 0.439% * 1.5566% (0.38 0.02 0.02) = 0.007% Distance limit 4.70 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 = 0.338, support = 1.43, residual support = 29.7: HA VAL 70 - HN LEU 40 4.10 +/- 0.34 93.878% * 36.7593% (0.28 1.50 32.71) = 90.702% kept HB2 SER 37 - HN LEU 40 6.89 +/- 0.72 5.788% * 61.0226% (0.92 0.75 0.02) = 9.283% kept HA1 GLY 16 - HN LEU 40 11.71 +/- 1.80 0.321% * 1.7279% (0.98 0.02 0.02) = 0.015% HA GLN 116 - HN LEU 40 18.18 +/- 0.32 0.013% * 0.4901% (0.28 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1034 (3.84, 8.88, 128.13 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 4.0, residual support = 24.2: HB THR 39 - HN LEU 40 3.84 +/- 0.08 96.051% * 95.0687% (0.41 4.00 24.24) = 99.985% kept HB3 SER 37 - HN LEU 40 6.58 +/- 0.15 3.839% * 0.3218% (0.28 0.02 0.02) = 0.014% HA GLN 30 - HN LEU 40 12.70 +/- 0.45 0.075% * 1.0948% (0.95 0.02 0.02) = 0.001% QB SER 13 - HN LEU 40 16.11 +/- 2.28 0.027% * 0.5189% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN LEU 40 23.82 +/- 0.86 0.002% * 0.8845% (0.76 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 40 23.76 +/- 0.52 0.002% * 0.6552% (0.57 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 40 21.67 +/- 0.35 0.003% * 0.3218% (0.28 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 40 28.55 +/- 0.51 0.001% * 1.1344% (0.98 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1035 (2.99, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 0.865, residual support = 15.7: QE LYS+ 99 - HN LEU 40 3.25 +/- 0.52 99.478% * 87.9647% (0.57 0.86 15.68) = 99.990% kept HB2 PHE 97 - HN LEU 40 10.55 +/- 0.57 0.135% * 3.4675% (0.97 0.02 1.73) = 0.005% QE LYS+ 38 - HN LEU 40 9.34 +/- 0.44 0.279% * 1.1090% (0.31 0.02 0.02) = 0.004% QE LYS+ 102 - HN LEU 40 11.90 +/- 0.59 0.073% * 0.5544% (0.15 0.02 0.02) = 0.000% QE LYS+ 106 - HN LEU 40 15.68 +/- 0.87 0.013% * 2.0342% (0.57 0.02 0.02) = 0.000% HB3 TRP 27 - HN LEU 40 17.08 +/- 0.59 0.007% * 3.5218% (0.98 0.02 0.02) = 0.000% HB3 PHE 60 - HN LEU 40 15.04 +/- 0.63 0.016% * 1.3485% (0.38 0.02 0.02) = 0.000% Distance limit 4.59 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 = 5.1, residual support = 99.2: O HB2 LEU 40 - HN LEU 40 2.24 +/- 0.19 99.995% * 98.9181% (0.97 5.10 99.18) = 100.000% kept HB3 MET 96 - HN LEU 40 14.02 +/- 0.35 0.002% * 0.3714% (0.92 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 40 16.42 +/- 1.59 0.001% * 0.2602% (0.65 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 40 14.70 +/- 1.60 0.002% * 0.0896% (0.22 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 40 20.95 +/- 3.21 0.000% * 0.1804% (0.45 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 40 27.31 +/- 0.47 0.000% * 0.1804% (0.45 0.02 0.02) = 0.000% Distance limit 3.19 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 = 0.645, support = 5.07, residual support = 99.2: O HB3 LEU 40 - HN LEU 40 2.69 +/- 0.23 92.517% * 35.5730% (0.61 4.97 99.18) = 87.950% kept HG LEU 40 - HN LEU 40 4.24 +/- 0.15 7.129% * 63.2426% (0.92 5.81 99.18) = 12.049% kept HG LEU 67 - HN LEU 40 9.53 +/- 1.22 0.082% * 0.2312% (0.98 0.02 0.02) = 0.001% HB3 LEU 67 - HN LEU 40 7.81 +/- 0.58 0.191% * 0.0364% (0.15 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 40 10.02 +/- 0.45 0.038% * 0.1058% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 40 10.76 +/- 0.90 0.027% * 0.1336% (0.57 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 40 14.28 +/- 0.34 0.005% * 0.1971% (0.84 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 40 13.13 +/- 1.07 0.009% * 0.0656% (0.28 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 40 18.31 +/- 0.52 0.001% * 0.2178% (0.92 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 40 20.08 +/- 0.66 0.001% * 0.1971% (0.84 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1038 (1.28, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.278, support = 3.8, residual support = 24.2: QG2 THR 39 - HN LEU 40 2.35 +/- 0.28 99.343% * 93.5463% (0.28 3.80 24.24) = 99.989% kept QB ALA 34 - HN LEU 40 5.78 +/- 0.50 0.600% * 1.5897% (0.90 0.02 0.02) = 0.010% HG3 LYS+ 38 - HN LEU 40 8.59 +/- 0.21 0.054% * 0.9326% (0.53 0.02 0.02) = 0.001% QG2 ILE 56 - HN LEU 40 16.86 +/- 0.52 0.001% * 1.2871% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN LEU 40 20.60 +/- 0.52 0.000% * 1.7569% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN LEU 40 18.79 +/- 0.33 0.001% * 0.3946% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 40 22.16 +/- 0.75 0.000% * 0.4928% (0.28 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1039 (0.85, 8.88, 128.13 ppm): 6 chemical-shift based assignments, quality = 0.846, support = 1.44, residual support = 30.2: QG1 VAL 70 - HN LEU 40 4.13 +/- 0.50 85.799% * 63.0042% (0.84 1.50 32.71) = 92.321% kept QD1 LEU 71 - HN LEU 40 6.72 +/- 1.17 13.162% * 34.1005% (0.98 0.69 0.02) = 7.665% kept HB3 LEU 104 - HN LEU 40 9.94 +/- 0.42 0.424% * 0.9284% (0.92 0.02 0.02) = 0.007% QD1 LEU 123 - HN LEU 40 10.94 +/- 1.02 0.265% * 0.9858% (0.98 0.02 0.02) = 0.004% QG1 VAL 18 - HN LEU 40 12.41 +/- 1.21 0.145% * 0.7303% (0.73 0.02 0.02) = 0.002% HB3 LEU 63 - HN LEU 40 11.23 +/- 0.78 0.205% * 0.2508% (0.25 0.02 0.02) = 0.001% Distance limit 3.96 A violated in 1 structures by 0.08 A, kept. Peak 1040 (0.97, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.521, support = 4.87, residual support = 98.2: QD2 LEU 40 - HN LEU 40 4.20 +/- 0.17 91.919% * 77.4539% (0.53 4.92 99.18) = 99.038% kept QD2 LEU 71 - HN LEU 40 7.45 +/- 0.56 3.323% * 20.3056% (0.98 0.69 0.02) = 0.939% QD1 LEU 67 - HN LEU 40 7.55 +/- 0.94 4.064% * 0.3391% (0.57 0.02 0.02) = 0.019% QD1 ILE 103 - HN LEU 40 11.30 +/- 0.66 0.278% * 0.5528% (0.92 0.02 0.02) = 0.002% QG2 ILE 103 - HN LEU 40 11.18 +/- 0.34 0.276% * 0.4114% (0.69 0.02 0.02) = 0.002% QG2 ILE 119 - HN LEU 40 12.73 +/- 0.45 0.124% * 0.4577% (0.76 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN LEU 40 17.93 +/- 0.80 0.016% * 0.4795% (0.80 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.15 A, kept. Peak 1041 (0.20, 8.88, 128.13 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 6.01, residual support = 32.7: QG2 VAL 70 - HN LEU 40 3.71 +/- 0.36 100.000% *100.0000% (0.57 6.01 32.71) = 100.000% kept Distance limit 4.27 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 = 0.278, support = 1.63, residual support = 3.61: HA ALA 34 - HN THR 39 3.42 +/- 0.40 97.456% * 18.6620% (0.22 1.61 3.98) = 90.362% kept HA GLU- 36 - HN THR 39 6.52 +/- 0.09 2.496% * 77.7191% (0.80 1.86 0.19) = 9.636% kept HA ASN 28 - HN THR 39 12.89 +/- 0.30 0.038% * 0.3908% (0.38 0.02 0.02) = 0.001% HA ALA 124 - HN THR 39 17.37 +/- 1.16 0.007% * 1.0050% (0.97 0.02 0.02) = 0.000% HA LYS+ 81 - HN THR 39 24.50 +/- 0.43 0.001% * 0.9339% (0.90 0.02 0.02) = 0.000% HA LEU 115 - HN THR 39 21.28 +/- 0.35 0.002% * 0.3552% (0.34 0.02 0.02) = 0.000% HA ARG+ 54 - HN THR 39 27.71 +/- 0.59 0.000% * 0.9339% (0.90 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1043 (4.42, 7.75, 114.55 ppm): 8 chemical-shift based assignments, quality = 0.861, support = 2.48, residual support = 6.03: HA SER 37 - HN THR 39 4.09 +/- 0.04 84.946% * 49.5210% (0.90 2.36 2.98) = 85.644% kept HA LEU 40 - HN THR 39 5.49 +/- 0.10 14.595% * 48.3036% (0.65 3.20 24.24) = 14.353% kept HA GLU- 15 - HN THR 39 12.63 +/- 1.60 0.139% * 0.3903% (0.84 0.02 0.02) = 0.001% HA VAL 42 - HN THR 39 10.79 +/- 0.16 0.251% * 0.1594% (0.34 0.02 0.02) = 0.001% HA SER 13 - HN THR 39 16.13 +/- 2.48 0.034% * 0.3903% (0.84 0.02 0.02) = 0.000% HA GLN 17 - HN THR 39 15.62 +/- 0.90 0.029% * 0.4191% (0.90 0.02 0.02) = 0.000% HA PRO 58 - HN THR 39 22.50 +/- 0.43 0.003% * 0.3742% (0.80 0.02 0.02) = 0.000% HA THR 46 - HN THR 39 23.25 +/- 0.34 0.003% * 0.4421% (0.95 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.378, support = 3.07, residual support = 27.7: O HB THR 39 - HN THR 39 2.55 +/- 0.09 53.350% * 69.9130% (0.41 3.45 35.74) = 75.350% kept HB3 SER 37 - HN THR 39 2.62 +/- 0.14 46.633% * 26.1652% (0.28 1.91 2.98) = 24.650% kept HA GLN 30 - HN THR 39 10.13 +/- 0.37 0.014% * 0.9314% (0.95 0.02 0.02) = 0.000% QB SER 13 - HN THR 39 15.22 +/- 2.70 0.002% * 0.4415% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN THR 39 22.75 +/- 0.91 0.000% * 0.7525% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HN THR 39 22.90 +/- 0.41 0.000% * 0.2738% (0.28 0.02 0.02) = 0.000% HB2 CYS 53 - HN THR 39 25.84 +/- 0.53 0.000% * 0.5575% (0.57 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 39 30.67 +/- 0.45 0.000% * 0.9652% (0.98 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1045 (1.27, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.7, support = 3.4, residual support = 22.0: QG2 THR 39 - HN THR 39 3.62 +/- 0.37 60.420% * 19.8468% (0.49 3.32 35.74) = 49.315% kept QB ALA 34 - HN THR 39 4.15 +/- 0.31 30.921% * 24.5210% (1.00 2.00 3.98) = 31.182% kept HG3 LYS+ 38 - HN THR 39 5.07 +/- 0.17 8.619% * 55.0238% (0.76 5.86 16.20) = 19.503% kept HG13 ILE 19 - HN THR 39 13.16 +/- 1.12 0.034% * 0.0486% (0.20 0.02 0.02) = 0.000% QG2 ILE 56 - HN THR 39 19.05 +/- 0.48 0.003% * 0.2269% (0.92 0.02 0.02) = 0.000% QG2 THR 23 - HN THR 39 19.30 +/- 0.33 0.003% * 0.2132% (0.87 0.02 0.02) = 0.000% QB ALA 91 - HN THR 39 23.41 +/- 0.75 0.001% * 0.1196% (0.49 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.08 A, kept. Peak 1046 (3.79, 7.88, 117.58 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.07, residual support = 208.9: O HA LYS+ 38 - HN LYS+ 38 2.22 +/- 0.01 99.187% * 99.2577% (0.80 6.07 208.94) = 99.998% kept HA GLU- 100 - HN LYS+ 38 5.10 +/- 0.55 0.813% * 0.2311% (0.57 0.02 0.02) = 0.002% HA VAL 83 - HN LYS+ 38 19.44 +/- 0.62 0.000% * 0.2147% (0.53 0.02 0.02) = 0.000% HA VAL 24 - HN LYS+ 38 18.18 +/- 0.20 0.000% * 0.1135% (0.28 0.02 0.02) = 0.000% HD2 PRO 58 - HN LYS+ 38 27.17 +/- 0.48 0.000% * 0.1830% (0.45 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1047 (2.18, 7.88, 117.58 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 208.9: O HB2 LYS+ 38 - HN LYS+ 38 3.48 +/- 0.07 99.881% * 99.0693% (1.00 5.07 208.94) = 100.000% kept HG3 GLU- 29 - HN LYS+ 38 15.06 +/- 0.57 0.016% * 0.2837% (0.73 0.02 0.02) = 0.000% HB VAL 70 - HN LYS+ 38 12.21 +/- 0.51 0.057% * 0.0773% (0.20 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 38 13.46 +/- 0.46 0.031% * 0.1333% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HN LYS+ 38 16.39 +/- 1.49 0.012% * 0.0974% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HN LYS+ 38 19.29 +/- 0.50 0.004% * 0.1333% (0.34 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 38 27.77 +/- 0.54 0.000% * 0.2056% (0.53 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1048 (1.89, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.2, residual support = 208.9: O HB3 LYS+ 38 - HN LYS+ 38 3.97 +/- 0.03 95.714% * 97.9175% (0.90 5.20 208.94) = 99.995% kept QB LYS+ 33 - HN LYS+ 38 6.78 +/- 0.32 4.048% * 0.0830% (0.20 0.02 0.02) = 0.004% HB3 GLN 30 - HN LYS+ 38 11.11 +/- 0.34 0.203% * 0.4159% (0.99 0.02 0.02) = 0.001% QB LYS+ 106 - HN LYS+ 38 16.94 +/- 0.51 0.016% * 0.1431% (0.34 0.02 0.02) = 0.000% HG3 MET 11 - HN LYS+ 38 19.88 +/- 3.66 0.012% * 0.0934% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 38 26.81 +/- 0.46 0.001% * 0.3763% (0.90 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 38 26.68 +/- 0.56 0.001% * 0.3207% (0.76 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 38 23.71 +/- 0.51 0.002% * 0.1295% (0.31 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 38 28.87 +/- 0.39 0.001% * 0.4159% (0.99 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 38 26.61 +/- 0.88 0.001% * 0.1046% (0.25 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1049 (1.31, 7.88, 117.58 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.85, residual support = 208.9: HG2 LYS+ 38 - HN LYS+ 38 2.76 +/- 0.16 99.827% * 98.4011% (0.65 5.85 208.94) = 100.000% kept HG2 LYS+ 99 - HN LYS+ 38 8.73 +/- 0.54 0.113% * 0.2737% (0.53 0.02 0.02) = 0.000% HB2 LEU 31 - HN LYS+ 38 9.70 +/- 0.33 0.058% * 0.1158% (0.22 0.02 0.02) = 0.000% QB ALA 88 - HN LYS+ 38 20.20 +/- 0.52 0.001% * 0.4922% (0.95 0.02 0.02) = 0.000% QG2 THR 77 - HN LYS+ 38 20.38 +/- 0.49 0.001% * 0.4922% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HN LYS+ 38 19.20 +/- 0.24 0.001% * 0.0803% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 38 29.32 +/- 0.59 0.000% * 0.1447% (0.28 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1051 (3.87, 7.91, 112.05 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.42, residual support = 25.1: O HB3 SER 37 - HN SER 37 2.46 +/- 0.14 98.638% * 97.1937% (0.99 3.42 25.15) = 99.992% kept HB THR 39 - HN SER 37 5.16 +/- 0.20 1.300% * 0.5676% (0.99 0.02 2.98) = 0.008% HA GLN 30 - HN SER 37 8.56 +/- 0.45 0.058% * 0.1133% (0.20 0.02 0.02) = 0.000% QB SER 13 - HN SER 37 14.90 +/- 2.94 0.004% * 0.5614% (0.98 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 37 22.01 +/- 1.04 0.000% * 0.4377% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HN SER 37 23.89 +/- 0.53 0.000% * 0.5676% (0.99 0.02 0.02) = 0.000% HB THR 118 - HN SER 37 23.02 +/- 0.40 0.000% * 0.4159% (0.73 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 37 32.03 +/- 0.55 0.000% * 0.1428% (0.25 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.15, 7.91, 112.05 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 19.3: QB GLU- 36 - HN SER 37 3.40 +/- 0.23 99.601% * 98.3041% (1.00 3.72 19.30) = 99.999% kept HG3 GLU- 100 - HN SER 37 9.21 +/- 0.73 0.309% * 0.0926% (0.18 0.02 0.02) = 0.000% HB3 GLU- 29 - HN SER 37 11.87 +/- 0.60 0.062% * 0.4587% (0.87 0.02 0.02) = 0.000% HG3 GLU- 29 - HN SER 37 13.62 +/- 0.58 0.027% * 0.2574% (0.49 0.02 0.02) = 0.000% HB3 GLU- 79 - HN SER 37 22.71 +/- 0.94 0.001% * 0.5241% (0.99 0.02 0.02) = 0.000% HB2 GLN 90 - HN SER 37 27.78 +/- 0.70 0.000% * 0.3632% (0.69 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.07 A, kept. Peak 1053 (1.30, 7.91, 112.05 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 4.11, residual support = 8.48: HG2 LYS+ 38 - HN SER 37 4.49 +/- 0.06 99.259% * 97.0564% (0.38 4.11 8.48) = 99.997% kept HG2 LYS+ 99 - HN SER 37 10.36 +/- 0.56 0.695% * 0.3503% (0.28 0.02 0.02) = 0.003% QG2 THR 77 - HN SER 37 20.19 +/- 0.52 0.012% * 1.2487% (0.99 0.02 0.02) = 0.000% QG2 THR 23 - HN SER 37 18.19 +/- 0.21 0.023% * 0.4298% (0.34 0.02 0.02) = 0.000% QB ALA 88 - HN SER 37 20.70 +/- 0.47 0.011% * 0.9149% (0.73 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.11 A, kept. Peak 1054 (2.93, 7.76, 119.36 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.05, residual support = 45.4: HB2 ASN 35 - HN GLU- 36 3.51 +/- 0.07 91.195% * 97.9497% (0.65 6.05 45.42) = 99.957% kept QE LYS+ 33 - HN GLU- 36 5.67 +/- 0.87 8.696% * 0.4340% (0.87 0.02 0.02) = 0.042% HB2 ASN 28 - HN GLU- 36 10.94 +/- 0.25 0.101% * 0.4733% (0.95 0.02 0.02) = 0.001% HB2 ASP- 86 - HN GLU- 36 17.76 +/- 0.57 0.005% * 0.4733% (0.95 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 36 20.69 +/- 1.77 0.003% * 0.4992% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 36 25.84 +/- 0.67 0.001% * 0.1707% (0.34 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.02 A, kept. Peak 1055 (2.47, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.85, residual support = 82.9: HG2 GLU- 36 - HN GLU- 36 3.26 +/- 0.46 99.988% * 99.4352% (0.97 4.85 82.87) = 100.000% kept HG3 MET 96 - HN GLU- 36 15.83 +/- 0.79 0.011% * 0.3400% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HN GLU- 36 24.55 +/- 0.81 0.001% * 0.1593% (0.38 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 36 29.60 +/- 0.50 0.000% * 0.0655% (0.15 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.05 A, kept. Peak 1056 (2.14, 7.76, 119.36 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 7.31, residual support = 82.9: O QB GLU- 36 - HN GLU- 36 2.12 +/- 0.07 99.981% * 99.1708% (0.90 7.31 82.87) = 100.000% kept HB3 GLU- 29 - HN GLU- 36 10.28 +/- 0.45 0.008% * 0.1834% (0.61 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLU- 36 10.65 +/- 0.71 0.007% * 0.1135% (0.38 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 36 11.82 +/- 0.56 0.004% * 0.0754% (0.25 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 36 21.53 +/- 0.94 0.000% * 0.2860% (0.95 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 36 17.55 +/- 0.28 0.000% * 0.0467% (0.15 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 36 26.89 +/- 0.66 0.000% * 0.1243% (0.41 0.02 0.02) = 0.000% Distance limit 2.96 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 = 82.9: HG3 GLU- 36 - HN GLU- 36 3.98 +/- 0.04 99.448% * 97.3236% (0.65 4.85 82.87) = 99.998% kept QG GLU- 15 - HN GLU- 36 11.85 +/- 2.29 0.325% * 0.2779% (0.45 0.02 0.02) = 0.001% QB MET 11 - HN GLU- 36 16.51 +/- 3.68 0.115% * 0.5560% (0.90 0.02 0.02) = 0.001% QG GLU- 14 - HN GLU- 36 14.79 +/- 1.86 0.054% * 0.1913% (0.31 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLU- 36 14.88 +/- 0.41 0.037% * 0.1546% (0.25 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 36 18.17 +/- 0.43 0.011% * 0.2115% (0.34 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 36 22.16 +/- 0.75 0.003% * 0.3018% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN GLU- 36 24.40 +/- 0.95 0.002% * 0.3510% (0.57 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 36 22.45 +/- 1.04 0.003% * 0.1227% (0.20 0.02 0.02) = 0.000% HG2 MET 92 - HN GLU- 36 29.59 +/- 1.03 0.001% * 0.4010% (0.65 0.02 0.02) = 0.000% HG2 PRO 52 - HN GLU- 36 29.89 +/- 0.65 0.001% * 0.1086% (0.18 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.09 A, kept. Peak 1058 (3.55, 6.53, 110.12 ppm): 3 chemical-shift based assignments, quality = 0.218, support = 0.02, residual support = 0.02: HA2 GLY 101 - HD22 ASN 35 6.12 +/- 1.66 98.001% * 14.8773% (0.20 0.02 0.02) = 94.487% kept HB2 TRP 27 - HD22 ASN 35 13.87 +/- 0.54 1.968% * 42.5614% (0.57 0.02 0.02) = 5.428% kept HD2 PRO 93 - HD22 ASN 35 26.99 +/- 0.98 0.031% * 42.5614% (0.57 0.02 0.02) = 0.085% Distance limit 4.67 A violated in 12 structures by 1.44 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 3.61 +/- 0.16 99.522% * 97.2715% (0.76 3.58 54.09) = 99.997% kept QE LYS+ 33 - HD22 ASN 35 10.50 +/- 1.15 0.272% * 0.5434% (0.76 0.02 0.79) = 0.002% HB2 ASN 28 - HD22 ASN 35 10.49 +/- 0.43 0.177% * 0.6168% (0.87 0.02 0.02) = 0.001% HB2 ASP- 86 - HD22 ASN 35 14.34 +/- 1.00 0.027% * 0.7048% (0.99 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 35 24.02 +/- 1.64 0.001% * 0.6862% (0.96 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 35 25.71 +/- 0.91 0.001% * 0.1773% (0.25 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1060 (3.99, 7.37, 110.13 ppm): 10 chemical-shift based assignments, quality = 0.763, support = 1.64, residual support = 6.81: HA GLN 32 - HD21 ASN 35 3.84 +/- 0.25 97.407% * 61.9499% (0.76 1.64 6.87) = 98.965% kept HA LYS+ 33 - HD21 ASN 35 7.43 +/- 0.11 1.931% * 32.4202% (0.69 0.96 0.79) = 1.027% kept HA GLU- 29 - HD21 ASN 35 9.02 +/- 0.48 0.601% * 0.8238% (0.83 0.02 0.02) = 0.008% HA VAL 70 - HD21 ASN 35 14.59 +/- 0.53 0.036% * 0.3702% (0.38 0.02 0.02) = 0.000% HA VAL 18 - HD21 ASN 35 18.17 +/- 0.83 0.010% * 0.8555% (0.87 0.02 0.02) = 0.000% HB2 SER 82 - HD21 ASN 35 18.60 +/- 1.17 0.009% * 0.9104% (0.92 0.02 0.02) = 0.000% HA ALA 88 - HD21 ASN 35 20.62 +/- 1.29 0.005% * 0.7897% (0.80 0.02 0.02) = 0.000% HA SER 48 - HD21 ASN 35 27.94 +/- 1.20 0.001% * 0.9518% (0.96 0.02 0.02) = 0.000% HA GLN 116 - HD21 ASN 35 27.09 +/- 1.08 0.001% * 0.3702% (0.38 0.02 0.02) = 0.000% HD2 PRO 52 - HD21 ASN 35 29.66 +/- 1.16 0.001% * 0.5584% (0.57 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1061 (2.93, 7.37, 110.13 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 3.58, residual support = 54.1: O HB2 ASN 35 - HD21 ASN 35 2.49 +/- 0.34 99.823% * 96.3094% (0.61 3.58 54.09) = 99.999% kept QE LYS+ 33 - HD21 ASN 35 9.28 +/- 1.23 0.128% * 0.7956% (0.90 0.02 0.79) = 0.001% HB2 ASN 28 - HD21 ASN 35 9.25 +/- 0.51 0.045% * 0.8561% (0.96 0.02 0.02) = 0.000% HB2 ASP- 86 - HD21 ASN 35 14.36 +/- 1.24 0.003% * 0.8189% (0.92 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 35 23.34 +/- 1.67 0.000% * 0.8871% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 35 24.90 +/- 1.20 0.000% * 0.3329% (0.38 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1062 (4.00, 8.06, 119.69 ppm): 10 chemical-shift based assignments, quality = 0.669, support = 3.94, residual support = 39.3: O HA GLN 32 - HN GLN 32 2.72 +/- 0.01 83.895% * 35.1647% (0.65 4.12 42.95) = 90.935% kept HA GLU- 29 - HN GLN 32 3.66 +/- 0.17 14.607% * 15.2178% (0.92 1.25 0.11) = 6.851% kept HA LYS+ 33 - HN GLN 32 5.32 +/- 0.03 1.486% * 48.3176% (0.80 4.58 12.17) = 2.214% kept HA VAL 18 - HN GLN 32 14.47 +/- 0.40 0.004% * 0.2493% (0.95 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 32 13.77 +/- 0.53 0.005% * 0.1283% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 32 16.16 +/- 0.88 0.002% * 0.2584% (0.98 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 32 20.12 +/- 0.52 0.001% * 0.1811% (0.69 0.02 0.02) = 0.000% HA SER 48 - HN GLN 32 23.78 +/- 0.82 0.000% * 0.2364% (0.90 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 32 26.37 +/- 0.52 0.000% * 0.1283% (0.49 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 32 26.67 +/- 0.59 0.000% * 0.1182% (0.45 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1063 (4.01, 7.95, 120.58 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 5.81, residual support = 157.6: O HA LYS+ 33 - HN LYS+ 33 2.85 +/- 0.01 96.440% * 98.0723% (0.87 5.81 157.62) = 99.990% kept HA GLU- 29 - HN LYS+ 33 5.06 +/- 0.29 3.307% * 0.2826% (0.73 0.02 0.02) = 0.010% HB2 SER 37 - HN LYS+ 33 8.09 +/- 0.64 0.218% * 0.1894% (0.49 0.02 0.02) = 0.000% HA VAL 70 - HN LYS+ 33 11.95 +/- 0.57 0.019% * 0.3892% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 33 13.37 +/- 0.40 0.009% * 0.2673% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HN LYS+ 33 15.36 +/- 1.75 0.005% * 0.0770% (0.20 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 33 18.58 +/- 0.87 0.001% * 0.2360% (0.61 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 33 25.88 +/- 0.52 0.000% * 0.3892% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 33 24.63 +/- 0.79 0.000% * 0.0970% (0.25 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1064 (4.16, 8.29, 121.00 ppm): 9 chemical-shift based assignments, quality = 0.733, support = 1.95, residual support = 8.36: HA THR 26 - HN GLU- 29 2.98 +/- 0.12 67.715% * 39.2984% (0.95 0.98 2.14) = 72.032% kept O HA ASN 28 - HN GLU- 29 3.61 +/- 0.01 21.449% * 37.8570% (0.18 5.07 31.00) = 21.979% kept HA GLU- 25 - HN GLU- 29 4.11 +/- 0.20 10.785% * 20.5120% (0.22 2.16 0.14) = 5.988% kept HA ALA 34 - HN GLU- 29 11.07 +/- 0.26 0.026% * 0.2629% (0.31 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 29 11.81 +/- 0.44 0.018% * 0.3502% (0.41 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 29 14.32 +/- 1.39 0.006% * 0.4147% (0.49 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 29 22.93 +/- 0.49 0.000% * 0.5852% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HN GLU- 29 28.51 +/- 0.48 0.000% * 0.5511% (0.65 0.02 0.02) = 0.000% HA LEU 115 - HN GLU- 29 24.57 +/- 0.45 0.000% * 0.1686% (0.20 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1065 (2.93, 6.97, 111.81 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.5, residual support = 91.3: O HB2 ASN 28 - HD22 ASN 28 3.43 +/- 0.05 99.244% * 97.7561% (0.95 3.50 91.32) = 99.996% kept HB2 ASP- 86 - HD22 ASN 28 8.73 +/- 0.42 0.392% * 0.5587% (0.95 0.02 0.02) = 0.002% HB2 ASN 35 - HD22 ASN 28 9.57 +/- 0.21 0.212% * 0.3821% (0.65 0.02 0.02) = 0.001% QE LYS+ 33 - HD22 ASN 28 10.87 +/- 1.42 0.137% * 0.5123% (0.87 0.02 0.02) = 0.001% HB2 ASP- 78 - HD22 ASN 28 15.38 +/- 0.62 0.012% * 0.2015% (0.34 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 28 20.91 +/- 1.73 0.002% * 0.5893% (1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1066 (2.72, 7.18, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.52, residual support = 162.4: O HG2 GLN 30 - HE21 GLN 30 3.55 +/- 0.29 99.385% * 99.2675% (0.61 4.52 162.41) = 99.996% kept HB3 ASN 28 - HE21 GLN 30 8.87 +/- 1.52 0.609% * 0.6055% (0.84 0.02 8.13) = 0.004% QE LYS+ 121 - HE21 GLN 30 19.40 +/- 2.22 0.006% * 0.1270% (0.18 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.01 A, kept. Peak 1067 (2.72, 6.64, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 4.18, residual support = 162.4: O HG2 GLN 30 - HE22 GLN 30 3.58 +/- 0.63 99.197% * 99.2097% (0.61 4.18 162.41) = 99.995% kept HB3 ASN 28 - HE22 GLN 30 8.71 +/- 0.65 0.796% * 0.6533% (0.84 0.02 8.13) = 0.005% QE LYS+ 121 - HE22 GLN 30 19.42 +/- 2.25 0.007% * 0.1370% (0.18 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1068 (2.73, 6.97, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 3.22, residual support = 91.3: O HB3 ASN 28 - HD22 ASN 28 3.07 +/- 0.10 99.226% * 98.5676% (0.90 3.22 91.32) = 99.995% kept HG2 GLN 30 - HD22 ASN 28 7.06 +/- 0.56 0.772% * 0.6808% (1.00 0.02 8.13) = 0.005% QE LYS+ 121 - HD22 ASN 28 21.67 +/- 2.04 0.001% * 0.4955% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD22 ASN 28 21.14 +/- 0.76 0.001% * 0.2561% (0.38 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1069 (1.07, 6.97, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 1.3, residual support = 13.2: QG2 VAL 24 - HD22 ASN 28 3.43 +/- 0.12 99.992% * 97.3822% (0.97 1.30 13.16) = 100.000% kept HG LEU 63 - HD22 ASN 28 20.28 +/- 1.01 0.002% * 1.3428% (0.87 0.02 0.02) = 0.000% QG1 VAL 107 - HD22 ASN 28 17.69 +/- 0.53 0.006% * 0.5810% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD22 ASN 28 27.56 +/- 1.12 0.000% * 0.6940% (0.45 0.02 0.02) = 0.000% Distance limit 3.71 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 = 6.17, residual support = 93.2: O HA GLU- 29 - HN GLU- 29 2.70 +/- 0.01 99.680% * 97.9171% (0.84 6.17 93.20) = 100.000% kept HA LYS+ 33 - HN GLU- 29 9.32 +/- 0.30 0.060% * 0.3596% (0.95 0.02 0.02) = 0.000% HA GLN 32 - HN GLU- 29 7.39 +/- 0.14 0.239% * 0.0587% (0.15 0.02 0.11) = 0.000% HB2 SER 82 - HN GLU- 29 13.00 +/- 0.72 0.009% * 0.2760% (0.73 0.02 0.02) = 0.000% HA VAL 18 - HN GLU- 29 14.41 +/- 0.28 0.004% * 0.3044% (0.80 0.02 0.02) = 0.000% HA VAL 70 - HN GLU- 29 16.66 +/- 0.42 0.002% * 0.3726% (0.98 0.02 0.02) = 0.000% HB2 SER 37 - HN GLU- 29 14.60 +/- 0.70 0.004% * 0.1427% (0.38 0.02 0.02) = 0.000% HA SER 48 - HN GLU- 29 20.47 +/- 0.81 0.001% * 0.1297% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN GLU- 29 19.04 +/- 0.30 0.001% * 0.0666% (0.18 0.02 0.02) = 0.000% HA GLN 116 - HN GLU- 29 27.37 +/- 0.42 0.000% * 0.3726% (0.98 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1071 (2.93, 8.29, 121.00 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.74, residual support = 31.0: HB2 ASN 28 - HN GLU- 29 2.65 +/- 0.10 99.759% * 98.6467% (0.97 5.74 31.00) = 99.999% kept QE LYS+ 33 - HN GLU- 29 8.58 +/- 1.61 0.181% * 0.3192% (0.90 0.02 0.02) = 0.001% HB2 ASN 35 - HN GLU- 29 9.42 +/- 0.15 0.051% * 0.2159% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - HN GLU- 29 12.84 +/- 0.34 0.008% * 0.3286% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 29 16.90 +/- 0.62 0.002% * 0.1336% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 29 20.48 +/- 1.84 0.001% * 0.3560% (1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1072 (2.74, 8.29, 121.00 ppm): 4 chemical-shift based assignments, quality = 0.711, support = 5.38, residual support = 29.4: HB3 ASN 28 - HN GLU- 29 3.98 +/- 0.07 72.020% * 48.2100% (0.65 5.73 31.00) = 70.723% kept HG2 GLN 30 - HN GLU- 29 4.84 +/- 0.70 27.976% * 51.3755% (0.87 4.55 25.65) = 29.277% kept QE LYS+ 121 - HN GLU- 29 23.67 +/- 2.16 0.002% * 0.2461% (0.95 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLU- 29 22.58 +/- 0.61 0.002% * 0.1683% (0.65 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.01 A, kept. Peak 1073 (2.42, 8.29, 121.00 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 5.58, residual support = 93.2: HG2 GLU- 29 - HN GLU- 29 3.28 +/- 0.42 92.950% * 97.8283% (0.57 5.58 93.20) = 99.987% kept QG GLN 32 - HN GLU- 29 5.90 +/- 1.14 7.005% * 0.1722% (0.28 0.02 0.11) = 0.013% HB3 ASP- 86 - HN GLU- 29 12.89 +/- 0.35 0.031% * 0.2546% (0.41 0.02 0.02) = 0.000% HB3 PHE 45 - HN GLU- 29 15.35 +/- 0.39 0.011% * 0.6138% (0.99 0.02 0.02) = 0.000% HB VAL 107 - HN GLU- 29 21.86 +/- 0.42 0.001% * 0.5173% (0.84 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLU- 29 25.17 +/- 0.62 0.001% * 0.6138% (0.99 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.04 A, kept. Peak 1075 (4.15, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.653, support = 3.65, residual support = 6.98: HA ASN 28 - HN GLN 30 3.96 +/- 0.08 47.783% * 52.6503% (0.45 4.78 8.13) = 60.299% kept HA THR 26 - HN GLN 30 4.15 +/- 0.17 36.375% * 45.5198% (0.97 1.92 5.23) = 39.687% kept HA1 GLY 101 - HN LYS+ 99 4.85 +/- 0.33 14.887% * 0.0269% (0.05 0.02 1.43) = 0.010% HA ALA 34 - HN GLN 30 8.73 +/- 0.32 0.426% * 0.3176% (0.65 0.02 0.43) = 0.003% HA1 GLY 101 - HN GLN 30 12.94 +/- 1.45 0.046% * 0.4101% (0.84 0.02 0.02) = 0.000% HA ILE 19 - HN GLN 30 9.66 +/- 0.45 0.237% * 0.0758% (0.15 0.02 13.85) = 0.000% HA ALA 34 - HN LYS+ 99 10.08 +/- 0.54 0.187% * 0.0209% (0.04 0.02 0.02) = 0.000% HA ASN 28 - HN LYS+ 99 14.21 +/- 0.59 0.023% * 0.0145% (0.03 0.02 0.02) = 0.000% HA LEU 115 - HN GLN 30 22.65 +/- 0.45 0.001% * 0.2390% (0.49 0.02 0.02) = 0.000% HA CYS 53 - HN GLN 30 21.58 +/- 0.50 0.002% * 0.1675% (0.34 0.02 0.02) = 0.000% HA GLU- 114 - HN GLN 30 26.71 +/- 0.48 0.001% * 0.4644% (0.95 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 99 15.34 +/- 0.34 0.014% * 0.0157% (0.03 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 99 17.41 +/- 0.32 0.007% * 0.0305% (0.06 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 99 19.30 +/- 0.46 0.004% * 0.0311% (0.06 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 99 17.98 +/- 0.39 0.005% * 0.0050% (0.01 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 99 21.44 +/- 0.26 0.002% * 0.0110% (0.02 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1076 (4.00, 8.31, 118.54 ppm): 22 chemical-shift based assignments, quality = 0.998, support = 6.02, residual support = 25.6: O HA GLU- 29 - HN GLN 30 3.57 +/- 0.02 96.382% * 97.8021% (1.00 6.02 25.65) = 99.993% kept HA LYS+ 33 - HN GLN 30 7.69 +/- 0.24 0.991% * 0.3190% (0.98 0.02 0.02) = 0.003% HA GLN 32 - HN GLN 30 6.78 +/- 0.12 2.078% * 0.1222% (0.38 0.02 1.71) = 0.003% HA VAL 18 - HN GLN 30 11.93 +/- 0.29 0.070% * 0.3226% (0.99 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 30 13.91 +/- 0.43 0.028% * 0.2487% (0.76 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 30 14.56 +/- 0.74 0.022% * 0.3141% (0.97 0.02 0.02) = 0.000% HA VAL 70 - HN LYS+ 99 10.06 +/- 0.25 0.196% * 0.0163% (0.05 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 30 12.34 +/- 0.72 0.061% * 0.0502% (0.15 0.02 0.02) = 0.000% HA SER 48 - HN GLN 30 20.16 +/- 0.81 0.003% * 0.2105% (0.65 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 30 19.21 +/- 0.33 0.004% * 0.1338% (0.41 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 99 14.27 +/- 0.49 0.024% * 0.0210% (0.06 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 99 15.77 +/- 0.51 0.013% * 0.0212% (0.07 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 99 13.45 +/- 0.53 0.035% * 0.0080% (0.02 0.02 0.02) = 0.000% HB2 SER 37 - HN LYS+ 99 12.25 +/- 0.81 0.065% * 0.0033% (0.01 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 30 25.16 +/- 0.43 0.001% * 0.2487% (0.76 0.02 0.02) = 0.000% HA GLU- 29 - HN LYS+ 99 17.19 +/- 0.57 0.008% * 0.0213% (0.07 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 99 17.32 +/- 0.35 0.007% * 0.0163% (0.05 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 30 23.70 +/- 0.56 0.001% * 0.0725% (0.22 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 99 18.23 +/- 0.37 0.005% * 0.0088% (0.03 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 99 21.88 +/- 0.40 0.002% * 0.0206% (0.06 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 99 26.57 +/- 0.41 0.001% * 0.0138% (0.04 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 99 25.12 +/- 0.25 0.001% * 0.0048% (0.01 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1077 (3.84, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.923, support = 6.48, residual support = 162.4: O HA GLN 30 - HN GLN 30 2.83 +/- 0.02 99.832% * 98.6284% (0.92 6.48 162.41) = 100.000% kept HB3 SER 37 - HN GLN 30 11.02 +/- 0.57 0.030% * 0.1018% (0.31 0.02 0.02) = 0.000% HB THR 39 - HN GLN 30 11.93 +/- 0.63 0.019% * 0.1479% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN GLN 30 13.73 +/- 0.86 0.008% * 0.2642% (0.80 0.02 0.02) = 0.000% QB SER 13 - HN GLN 30 15.28 +/- 2.56 0.009% * 0.1606% (0.49 0.02 0.02) = 0.000% HB THR 39 - HN LYS+ 99 9.63 +/- 0.36 0.066% * 0.0097% (0.03 0.02 0.02) = 0.000% HB3 SER 37 - HN LYS+ 99 11.35 +/- 0.46 0.025% * 0.0067% (0.02 0.02 0.02) = 0.000% HA ILE 89 - HN GLN 30 18.01 +/- 0.46 0.002% * 0.1018% (0.31 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLN 30 20.92 +/- 0.67 0.001% * 0.1736% (0.53 0.02 0.02) = 0.000% HA GLN 30 - HN LYS+ 99 14.83 +/- 0.57 0.005% * 0.0200% (0.06 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLN 30 25.36 +/- 0.57 0.000% * 0.3184% (0.97 0.02 0.02) = 0.000% HA ILE 89 - HN LYS+ 99 17.36 +/- 0.28 0.002% * 0.0067% (0.02 0.02 0.02) = 0.000% HB3 SER 82 - HN LYS+ 99 20.43 +/- 0.61 0.001% * 0.0174% (0.05 0.02 0.02) = 0.000% QB SER 13 - HN LYS+ 99 21.35 +/- 2.24 0.001% * 0.0106% (0.03 0.02 0.02) = 0.000% HB2 CYS 53 - HN LYS+ 99 22.81 +/- 0.37 0.000% * 0.0114% (0.03 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 99 26.51 +/- 0.29 0.000% * 0.0209% (0.06 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1078 (2.73, 8.31, 118.54 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 7.45, residual support = 162.4: HG2 GLN 30 - HN GLN 30 2.60 +/- 0.62 97.590% * 99.4129% (1.00 7.45 162.41) = 99.995% kept HB3 ASN 28 - HN GLN 30 5.50 +/- 0.09 2.084% * 0.2399% (0.90 0.02 8.13) = 0.005% QE LYS+ 121 - HN LYS+ 99 10.46 +/- 2.39 0.265% * 0.0128% (0.05 0.02 0.02) = 0.000% HB3 HIS 122 - HN LYS+ 99 10.18 +/- 1.38 0.051% * 0.0066% (0.02 0.02 0.02) = 0.000% QE LYS+ 121 - HN GLN 30 21.79 +/- 2.21 0.001% * 0.1942% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLN 30 20.12 +/- 0.58 0.001% * 0.1004% (0.38 0.02 0.02) = 0.000% HB3 ASN 28 - HN LYS+ 99 15.69 +/- 0.73 0.004% * 0.0158% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HN LYS+ 99 16.04 +/- 0.59 0.004% * 0.0175% (0.07 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.06 A, kept. Peak 1079 (1.87, 8.31, 118.54 ppm): 26 chemical-shift based assignments, quality = 0.687, support = 6.94, residual support = 162.4: O HB3 GLN 30 - HN GLN 30 2.50 +/- 0.18 98.009% * 96.4533% (0.69 6.94 162.41) = 99.996% kept QB LYS+ 33 - HN GLN 30 5.47 +/- 0.58 1.211% * 0.2940% (0.73 0.02 0.02) = 0.004% HB ILE 103 - HN LYS+ 99 6.02 +/- 0.17 0.569% * 0.0140% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 99 8.67 +/- 0.69 0.066% * 0.0231% (0.06 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 99 8.39 +/- 0.30 0.076% * 0.0161% (0.04 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 99 9.02 +/- 0.19 0.048% * 0.0239% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 30 15.26 +/- 0.30 0.002% * 0.3512% (0.87 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 30 15.34 +/- 0.48 0.002% * 0.3512% (0.87 0.02 0.02) = 0.000% QB LYS+ 106 - HN GLN 30 16.35 +/- 0.49 0.001% * 0.3632% (0.90 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 30 17.21 +/- 0.60 0.001% * 0.2130% (0.53 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 30 19.47 +/- 1.47 0.001% * 0.3242% (0.80 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 99 12.97 +/- 0.46 0.006% * 0.0193% (0.05 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 30 20.06 +/- 0.53 0.000% * 0.2456% (0.61 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 30 22.46 +/- 0.57 0.000% * 0.3908% (0.97 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 99 13.58 +/- 0.55 0.004% * 0.0183% (0.05 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 30 20.50 +/- 0.39 0.000% * 0.1971% (0.49 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 30 23.17 +/- 0.57 0.000% * 0.2130% (0.53 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 30 25.33 +/- 1.06 0.000% * 0.2293% (0.57 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 99 16.41 +/- 1.83 0.002% * 0.0129% (0.03 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 30 23.93 +/- 0.74 0.000% * 0.1381% (0.34 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 99 20.30 +/- 0.64 0.000% * 0.0257% (0.06 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 99 21.10 +/- 0.25 0.000% * 0.0231% (0.06 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 99 21.26 +/- 0.37 0.000% * 0.0213% (0.05 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 99 21.99 +/- 0.37 0.000% * 0.0140% (0.03 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 99 22.21 +/- 0.57 0.000% * 0.0091% (0.02 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 99 26.63 +/- 0.59 0.000% * 0.0151% (0.04 0.02 0.02) = 0.000% Distance limit 3.15 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 = 0.804, support = 5.79, residual support = 49.9: HG LEU 31 - HN GLN 30 4.44 +/- 0.62 67.793% * 88.8935% (0.80 5.92 51.00) = 97.659% kept QD2 LEU 73 - HN GLN 30 6.17 +/- 0.90 13.936% * 10.3388% (0.92 0.60 4.75) = 2.335% kept QG1 VAL 41 - HN GLN 30 7.54 +/- 0.31 2.464% * 0.0936% (0.25 0.02 0.02) = 0.004% QG1 VAL 41 - HN LYS+ 99 5.96 +/- 0.79 14.551% * 0.0061% (0.02 0.02 0.02) = 0.001% QD2 LEU 73 - HN LYS+ 99 9.54 +/- 0.90 0.648% * 0.0228% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LYS+ 99 10.74 +/- 0.77 0.339% * 0.0140% (0.04 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 99 12.00 +/- 1.32 0.228% * 0.0197% (0.05 0.02 0.02) = 0.000% QD1 ILE 56 - HN GLN 30 19.28 +/- 0.46 0.009% * 0.3745% (1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HN LYS+ 99 15.88 +/- 0.56 0.029% * 0.0246% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN GLN 30 23.95 +/- 0.58 0.002% * 0.2125% (0.57 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.18 A, kept. Peak 1081 (1.49, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 5.23: QG2 THR 26 - HN GLN 30 4.11 +/- 0.12 82.156% * 94.2903% (0.73 2.00 5.23) = 99.983% kept HB3 LEU 40 - HN LYS+ 99 5.82 +/- 1.14 17.278% * 0.0619% (0.05 0.02 15.68) = 0.014% HB2 LYS+ 74 - HN GLN 30 11.51 +/- 0.31 0.175% * 1.2283% (0.95 0.02 0.02) = 0.003% HB3 LEU 40 - HN GLN 30 15.24 +/- 0.62 0.034% * 0.9429% (0.73 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 99 11.87 +/- 1.59 0.202% * 0.0483% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLN 30 19.49 +/- 1.39 0.008% * 0.8400% (0.65 0.02 0.02) = 0.000% QB ALA 120 - HN LYS+ 99 13.76 +/- 0.37 0.059% * 0.0415% (0.03 0.02 0.02) = 0.000% QB ALA 120 - HN GLN 30 22.56 +/- 0.38 0.003% * 0.6320% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN GLN 30 23.81 +/- 1.46 0.002% * 0.7352% (0.57 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 99 15.81 +/- 0.38 0.026% * 0.0619% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 99 17.05 +/- 0.78 0.017% * 0.0807% (0.06 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLN 30 21.22 +/- 0.74 0.005% * 0.2891% (0.22 0.02 0.02) = 0.000% HG LEU 115 - HN GLN 30 24.80 +/- 0.80 0.002% * 0.6320% (0.49 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 99 18.66 +/- 0.64 0.010% * 0.0415% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 99 19.83 +/- 0.78 0.007% * 0.0552% (0.04 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 99 17.15 +/- 0.90 0.017% * 0.0190% (0.01 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.12 A, kept. Peak 1082 (2.06, 8.31, 118.54 ppm): 22 chemical-shift based assignments, quality = 0.312, support = 6.49, residual support = 162.4: O HB2 GLN 30 - HN GLN 30 3.55 +/- 0.04 35.592% * 69.2537% (0.41 6.64 162.41) = 58.152% kept HG3 GLN 30 - HN GLN 30 3.11 +/- 0.66 63.397% * 27.9785% (0.18 6.29 162.41) = 41.848% kept HB3 GLU- 100 - HN LYS+ 99 6.49 +/- 0.16 0.959% * 0.0114% (0.02 0.02 40.37) = 0.000% HB2 GLU- 14 - HN GLN 30 13.79 +/- 1.39 0.012% * 0.2671% (0.53 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLN 30 16.22 +/- 0.63 0.004% * 0.1732% (0.34 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLN 30 20.11 +/- 0.56 0.001% * 0.4900% (0.97 0.02 0.02) = 0.000% HG2 MET 11 - HN GLN 30 20.03 +/- 3.13 0.001% * 0.2874% (0.57 0.02 0.02) = 0.000% HB VAL 108 - HN GLN 30 20.87 +/- 1.09 0.001% * 0.3284% (0.65 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 99 13.52 +/- 0.61 0.012% * 0.0137% (0.03 0.02 0.02) = 0.000% HB VAL 108 - HN LYS+ 99 15.34 +/- 0.24 0.006% * 0.0216% (0.04 0.02 0.02) = 0.000% HB ILE 119 - HN GLN 30 23.34 +/- 0.50 0.000% * 0.2087% (0.41 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLN 30 24.27 +/- 0.69 0.000% * 0.2276% (0.45 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLN 30 26.21 +/- 0.83 0.000% * 0.3687% (0.73 0.02 0.02) = 0.000% HB ILE 119 - HN LYS+ 99 15.33 +/- 0.41 0.005% * 0.0137% (0.03 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLN 30 24.88 +/- 1.03 0.000% * 0.2276% (0.45 0.02 0.02) = 0.000% HB2 PRO 93 - HN LYS+ 99 19.64 +/- 0.22 0.001% * 0.0322% (0.06 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 99 15.93 +/- 0.59 0.005% * 0.0058% (0.01 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 99 22.04 +/- 1.22 0.001% * 0.0175% (0.03 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 99 21.60 +/- 0.49 0.001% * 0.0150% (0.03 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LYS+ 99 26.85 +/- 0.45 0.000% * 0.0242% (0.05 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 99 24.98 +/- 0.61 0.000% * 0.0150% (0.03 0.02 0.02) = 0.000% HG2 MET 11 - HN LYS+ 99 26.88 +/- 2.99 0.000% * 0.0189% (0.04 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.92, support = 5.13, residual support = 25.7: HB3 GLU- 29 - HN GLN 30 3.57 +/- 0.22 77.510% * 42.2371% (0.90 4.81 25.65) = 72.309% kept HG3 GLU- 29 - HN GLN 30 4.58 +/- 0.61 21.929% * 57.1689% (0.98 5.96 25.65) = 27.690% kept QB GLU- 36 - HN GLN 30 9.16 +/- 0.24 0.285% * 0.1188% (0.61 0.02 0.02) = 0.001% HB3 GLU- 79 - HN GLN 30 12.70 +/- 0.83 0.043% * 0.1030% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 30 15.21 +/- 0.21 0.013% * 0.1188% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LYS+ 99 10.05 +/- 0.61 0.175% * 0.0078% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLN 30 20.29 +/- 1.01 0.002% * 0.1941% (0.99 0.02 0.02) = 0.000% QB GLU- 36 - HN LYS+ 99 13.14 +/- 0.45 0.033% * 0.0078% (0.04 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 99 18.43 +/- 0.58 0.004% * 0.0115% (0.06 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LYS+ 99 19.43 +/- 0.76 0.003% * 0.0126% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 99 22.52 +/- 0.39 0.001% * 0.0128% (0.07 0.02 0.02) = 0.000% HB3 GLU- 79 - HN LYS+ 99 22.60 +/- 0.88 0.001% * 0.0068% (0.03 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.17 A, kept. Peak 1084 (2.24, 8.29, 121.00 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.8, residual support = 93.2: O HB2 GLU- 29 - HN GLU- 29 2.55 +/- 0.44 99.984% * 98.0635% (0.76 5.80 93.20) = 100.000% kept HB3 ASP- 76 - HN GLU- 29 14.55 +/- 0.78 0.004% * 0.3836% (0.87 0.02 0.02) = 0.000% HB2 MET 96 - HN GLU- 29 14.14 +/- 0.44 0.006% * 0.1509% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLU- 29 18.56 +/- 0.74 0.001% * 0.3542% (0.80 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 29 16.34 +/- 1.83 0.003% * 0.0599% (0.14 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 29 22.81 +/- 0.48 0.000% * 0.4384% (0.99 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 29 25.11 +/- 1.41 0.000% * 0.3836% (0.87 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 29 23.38 +/- 0.68 0.000% * 0.1660% (0.38 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.06 A, kept. Peak 1085 (2.17, 8.29, 121.00 ppm): 7 chemical-shift based assignments, quality = 0.904, support = 6.37, residual support = 93.2: HG3 GLU- 29 - HN GLU- 29 2.69 +/- 0.22 71.236% * 62.1833% (0.97 6.50 93.20) = 80.938% kept O HB3 GLU- 29 - HN GLU- 29 3.25 +/- 0.55 27.946% * 37.3299% (0.65 5.82 93.20) = 19.061% kept HB2 GLU- 25 - HN GLU- 29 5.68 +/- 0.43 0.786% * 0.0268% (0.14 0.02 0.14) = 0.000% QB GLU- 36 - HN GLU- 29 10.30 +/- 0.28 0.021% * 0.0676% (0.34 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 29 12.03 +/- 0.80 0.009% * 0.0551% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 29 17.10 +/- 0.22 0.001% * 0.1719% (0.87 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 29 20.01 +/- 1.00 0.000% * 0.1655% (0.84 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1086 (2.03, 7.18, 111.61 ppm): 12 chemical-shift based assignments, quality = 0.869, support = 3.82, residual support = 162.4: HB2 GLN 30 - HE21 GLN 30 3.00 +/- 0.59 67.403% * 45.6060% (0.80 3.91 162.41) = 64.273% kept O HG3 GLN 30 - HE21 GLN 30 3.43 +/- 0.59 32.395% * 52.7446% (0.99 3.65 162.41) = 35.726% kept QB GLU- 15 - HE21 GLN 30 10.82 +/- 1.57 0.086% * 0.1419% (0.49 0.02 0.02) = 0.000% HB2 GLN 17 - HE21 GLN 30 11.44 +/- 1.45 0.046% * 0.1419% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HE21 GLN 30 10.78 +/- 1.31 0.053% * 0.0900% (0.31 0.02 0.02) = 0.000% HB3 PRO 68 - HE21 GLN 30 16.78 +/- 1.82 0.004% * 0.2528% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HE21 GLN 30 16.18 +/- 1.03 0.004% * 0.2528% (0.87 0.02 0.02) = 0.000% HB VAL 108 - HE21 GLN 30 18.49 +/- 1.35 0.002% * 0.1650% (0.57 0.02 0.02) = 0.000% HB ILE 119 - HE21 GLN 30 19.77 +/- 0.71 0.001% * 0.2334% (0.80 0.02 0.02) = 0.000% HB2 PRO 93 - HE21 GLN 30 16.95 +/- 1.22 0.004% * 0.0649% (0.22 0.02 0.02) = 0.000% HB2 ARG+ 54 - HE21 GLN 30 22.67 +/- 1.10 0.001% * 0.1419% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 111 - HE21 GLN 30 24.27 +/- 0.85 0.000% * 0.1650% (0.57 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1087 (0.72, 7.18, 111.61 ppm): 5 chemical-shift based assignments, quality = 0.261, support = 1.78, residual support = 13.8: QG2 ILE 19 - HE21 GLN 30 2.75 +/- 0.75 85.784% * 21.5135% (0.18 1.50 13.85) = 63.393% kept QD1 ILE 19 - HE21 GLN 30 3.93 +/- 0.58 14.050% * 75.8375% (0.41 2.25 13.85) = 36.601% kept QD1 LEU 98 - HE21 GLN 30 9.90 +/- 0.88 0.110% * 1.4689% (0.90 0.02 0.02) = 0.006% QG2 THR 46 - HE21 GLN 30 10.66 +/- 1.09 0.047% * 0.2527% (0.15 0.02 0.02) = 0.000% QD2 LEU 104 - HE21 GLN 30 14.71 +/- 0.73 0.008% * 0.9273% (0.57 0.02 0.02) = 0.000% Distance limit 4.45 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 = 0.223, support = 2.14, residual support = 13.9: QG2 ILE 19 - HE22 GLN 30 2.79 +/- 0.38 90.186% * 28.9306% (0.18 2.13 13.85) = 79.702% kept QD1 ILE 19 - HE22 GLN 30 4.15 +/- 0.18 9.689% * 68.5664% (0.41 2.16 13.85) = 20.295% kept QD1 LEU 98 - HE22 GLN 30 9.86 +/- 0.48 0.062% * 1.3880% (0.90 0.02 0.02) = 0.003% QG2 THR 46 - HE22 GLN 30 10.04 +/- 1.02 0.056% * 0.2388% (0.15 0.02 0.02) = 0.000% QD2 LEU 104 - HE22 GLN 30 14.86 +/- 0.83 0.006% * 0.8762% (0.57 0.02 0.02) = 0.000% Distance limit 4.60 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 = 5.92, residual support = 44.6: O HA LEU 31 - HN GLN 32 3.60 +/- 0.03 99.994% * 99.9387% (0.97 5.92 44.56) = 100.000% kept HA THR 77 - HN GLN 32 18.07 +/- 0.52 0.006% * 0.0613% (0.18 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1090 (2.40, 8.06, 119.69 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 4.36, residual support = 42.9: QG GLN 32 - HN GLN 32 3.11 +/- 0.77 99.953% * 98.8933% (0.99 4.36 42.95) = 100.000% kept QG GLU- 79 - HN GLN 32 14.93 +/- 0.93 0.016% * 0.3661% (0.80 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLN 32 14.07 +/- 0.49 0.021% * 0.1018% (0.22 0.02 0.02) = 0.000% HB3 PHE 45 - HN GLN 32 17.24 +/- 0.54 0.007% * 0.1271% (0.28 0.02 0.02) = 0.000% HB VAL 107 - HN GLN 32 21.26 +/- 0.50 0.002% * 0.3141% (0.69 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLN 32 25.26 +/- 0.65 0.001% * 0.1271% (0.28 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLN 32 28.76 +/- 0.53 0.000% * 0.0705% (0.15 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.09 A, kept. Peak 1091 (2.12, 8.06, 119.69 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 4.18, residual support = 42.9: O QB GLN 32 - HN GLN 32 2.23 +/- 0.16 99.992% * 98.5436% (0.90 4.18 42.95) = 100.000% kept HB VAL 24 - HN GLN 32 11.74 +/- 0.30 0.005% * 0.4978% (0.95 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLN 32 14.23 +/- 0.79 0.002% * 0.5159% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLN 32 19.97 +/- 0.76 0.000% * 0.3615% (0.69 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLN 32 16.09 +/- 0.91 0.001% * 0.0812% (0.15 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1092 (1.89, 8.06, 119.69 ppm): 10 chemical-shift based assignments, quality = 0.723, support = 3.07, residual support = 5.25: HB3 GLN 30 - HN GLN 32 5.14 +/- 0.16 37.255% * 74.5583% (0.99 2.60 1.71) = 66.165% kept QB LYS+ 33 - HN GLN 32 4.70 +/- 0.32 62.455% * 22.7416% (0.20 3.98 12.17) = 33.832% kept HB3 LYS+ 38 - HN GLN 32 12.36 +/- 0.32 0.187% * 0.5184% (0.90 0.02 0.02) = 0.002% QB LYS+ 106 - HN GLN 32 16.66 +/- 0.56 0.031% * 0.1972% (0.34 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 32 17.36 +/- 0.62 0.025% * 0.1784% (0.31 0.02 0.02) = 0.000% HG3 MET 11 - HN GLN 32 20.41 +/- 3.77 0.033% * 0.1287% (0.22 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 32 25.30 +/- 0.58 0.003% * 0.5730% (0.99 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 32 24.83 +/- 0.66 0.003% * 0.4418% (0.76 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 32 21.35 +/- 1.32 0.007% * 0.1441% (0.25 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 32 26.41 +/- 0.73 0.002% * 0.5184% (0.90 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.08 A, kept. Peak 1093 (1.34, 8.06, 119.69 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.92, residual support = 44.6: HB2 LEU 31 - HN GLN 32 2.72 +/- 0.17 99.936% * 97.3675% (0.98 5.92 44.56) = 100.000% kept HG2 LYS+ 38 - HN GLN 32 10.62 +/- 0.37 0.031% * 0.2036% (0.61 0.02 0.02) = 0.000% HG LEU 98 - HN GLN 32 12.34 +/- 1.04 0.013% * 0.2172% (0.65 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLN 32 13.63 +/- 0.45 0.007% * 0.3350% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN GLN 32 15.06 +/- 0.70 0.004% * 0.2438% (0.73 0.02 0.02) = 0.000% QB ALA 84 - HN GLN 32 14.59 +/- 0.41 0.004% * 0.1767% (0.53 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLN 32 16.66 +/- 0.56 0.002% * 0.3011% (0.90 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLN 32 19.35 +/- 1.06 0.001% * 0.3240% (0.97 0.02 0.02) = 0.000% QB ALA 88 - HN GLN 32 17.37 +/- 0.43 0.002% * 0.0934% (0.28 0.02 0.02) = 0.000% QB ALA 124 - HN GLN 32 21.94 +/- 1.52 0.000% * 0.2566% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HN GLN 32 22.53 +/- 0.47 0.000% * 0.1634% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLN 32 28.70 +/- 0.59 0.000% * 0.3176% (0.95 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1094 (1.12, 8.06, 119.69 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 5.92, residual support = 44.6: HB3 LEU 31 - HN GLN 32 3.75 +/- 0.18 99.681% * 98.9114% (0.98 5.92 44.56) = 99.999% kept QG1 VAL 24 - HN GLN 32 10.30 +/- 0.35 0.242% * 0.1931% (0.57 0.02 0.02) = 0.000% QB ALA 20 - HN GLN 32 12.85 +/- 0.38 0.066% * 0.1795% (0.53 0.02 0.02) = 0.000% HG13 ILE 119 - HN GLN 32 21.83 +/- 0.73 0.003% * 0.3292% (0.97 0.02 0.02) = 0.000% QG1 VAL 107 - HN GLN 32 19.09 +/- 0.42 0.006% * 0.0850% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN GLN 32 24.35 +/- 0.91 0.001% * 0.0675% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN GLN 32 30.39 +/- 0.83 0.000% * 0.2343% (0.69 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.03 A, kept. Peak 1096 (2.40, 7.95, 120.58 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 4.32, residual support = 12.2: QG GLN 32 - HN LYS+ 33 3.88 +/- 0.49 99.959% * 98.6316% (0.84 4.32 12.17) = 100.000% kept QG GLU- 79 - HN LYS+ 33 16.29 +/- 0.97 0.024% * 0.2878% (0.53 0.02 0.02) = 0.000% HB3 PHE 45 - HN LYS+ 33 18.38 +/- 0.52 0.011% * 0.2878% (0.53 0.02 0.02) = 0.000% HB VAL 107 - HN LYS+ 33 21.46 +/- 0.47 0.004% * 0.5050% (0.92 0.02 0.02) = 0.000% QE LYS+ 112 - HN LYS+ 33 25.06 +/- 0.84 0.002% * 0.2878% (0.53 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.05 A, kept. Peak 1097 (2.11, 7.95, 120.58 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.02, residual support = 12.2: QB GLN 32 - HN LYS+ 33 2.84 +/- 0.11 99.968% * 98.4022% (1.00 4.02 12.17) = 100.000% kept HG3 GLU- 100 - HN LYS+ 33 13.35 +/- 0.78 0.010% * 0.3918% (0.80 0.02 0.02) = 0.000% HB VAL 24 - HN LYS+ 33 13.98 +/- 0.30 0.007% * 0.4850% (0.99 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 33 13.72 +/- 1.68 0.012% * 0.0755% (0.15 0.02 0.02) = 0.000% HB2 PRO 68 - HN LYS+ 33 17.75 +/- 0.83 0.002% * 0.4517% (0.92 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 33 26.19 +/- 0.72 0.000% * 0.0968% (0.20 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 33 28.40 +/- 0.98 0.000% * 0.0968% (0.20 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1098 (1.87, 7.95, 120.58 ppm): 15 chemical-shift based assignments, quality = 0.965, support = 5.74, residual support = 157.6: O QB LYS+ 33 - HN LYS+ 33 2.26 +/- 0.31 99.254% * 96.9399% (0.97 5.74 157.62) = 99.999% kept HB3 GLN 30 - HN LYS+ 33 5.36 +/- 0.19 0.734% * 0.1313% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN LYS+ 33 11.18 +/- 0.26 0.009% * 0.1980% (0.57 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 33 17.33 +/- 0.57 0.001% * 0.3489% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 33 16.89 +/- 0.71 0.001% * 0.2921% (0.84 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 33 19.25 +/- 0.60 0.000% * 0.3497% (1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 33 18.81 +/- 0.63 0.000% * 0.2800% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 33 19.92 +/- 0.51 0.000% * 0.3136% (0.90 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 33 23.19 +/- 1.35 0.000% * 0.3466% (0.99 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 33 25.07 +/- 0.62 0.000% * 0.2540% (0.73 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 33 28.65 +/- 0.96 0.000% * 0.3034% (0.87 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 33 24.31 +/- 0.82 0.000% * 0.0540% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 33 26.48 +/- 0.52 0.000% * 0.0872% (0.25 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 33 25.75 +/- 0.69 0.000% * 0.0473% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 33 29.30 +/- 0.56 0.000% * 0.0540% (0.15 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1099 (1.56, 7.95, 120.58 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.33, residual support = 157.6: HG2 LYS+ 33 - HN LYS+ 33 3.58 +/- 0.35 99.992% * 98.5825% (0.61 4.33 157.62) = 100.000% kept QG LYS+ 81 - HN LYS+ 33 18.85 +/- 0.62 0.005% * 0.6930% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 106 - HN LYS+ 33 20.82 +/- 1.04 0.003% * 0.7245% (0.97 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.15 A, kept. Peak 1100 (1.36, 7.95, 120.58 ppm): 16 chemical-shift based assignments, quality = 0.372, support = 5.43, residual support = 153.5: HG3 LYS+ 33 - HN LYS+ 33 3.34 +/- 1.13 82.541% * 82.3617% (0.38 5.55 157.62) = 97.380% kept HB2 LEU 31 - HN LYS+ 33 5.01 +/- 0.15 16.872% * 10.8257% (0.25 1.10 0.02) = 2.616% kept HB3 LEU 73 - HN LYS+ 33 9.38 +/- 0.59 0.390% * 0.4163% (0.53 0.02 0.02) = 0.002% HG LEU 98 - HN LYS+ 33 12.91 +/- 1.00 0.071% * 0.6864% (0.87 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 33 13.39 +/- 0.42 0.044% * 0.3548% (0.45 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 33 16.12 +/- 0.42 0.015% * 0.7485% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 33 16.28 +/- 1.35 0.017% * 0.4480% (0.57 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 33 15.43 +/- 0.49 0.019% * 0.2970% (0.38 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LYS+ 33 16.83 +/- 0.60 0.011% * 0.4800% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 33 20.00 +/- 0.54 0.004% * 0.6047% (0.76 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 33 20.65 +/- 1.65 0.004% * 0.6047% (0.76 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 33 18.52 +/- 1.04 0.006% * 0.3852% (0.49 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 33 23.08 +/- 0.55 0.002% * 0.7637% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 33 20.48 +/- 0.99 0.003% * 0.3548% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 33 30.75 +/- 0.57 0.000% * 0.5119% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 33 29.27 +/- 0.58 0.000% * 0.1566% (0.20 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1101 (0.08, 7.95, 120.58 ppm): 3 chemical-shift based assignments, quality = 0.65, support = 0.02, residual support = 0.02: QD2 LEU 31 - HN LYS+ 33 5.11 +/- 0.20 98.861% * 25.0349% (0.65 0.02 0.02) = 98.276% kept QG2 VAL 83 - HN LYS+ 33 11.16 +/- 0.54 0.976% * 38.3570% (0.99 0.02 0.02) = 1.487% kept QD1 ILE 89 - HN LYS+ 33 14.92 +/- 0.39 0.163% * 36.6081% (0.95 0.02 0.02) = 0.237% Distance limit 4.45 A violated in 11 structures by 0.65 A, eliminated. Peak unassigned. Peak 1114 (4.00, 8.36, 120.50 ppm): 11 chemical-shift based assignments, quality = 0.731, support = 1.67, residual support = 3.3: HA LYS+ 33 - HN ASN 35 3.91 +/- 0.04 35.490% * 67.8767% (0.98 1.64 0.79) = 58.751% kept HA GLN 32 - HN ASN 35 3.55 +/- 0.07 62.334% * 27.1213% (0.38 1.71 6.87) = 41.232% kept HA GLU- 29 - HN ASN 35 8.02 +/- 0.18 0.479% * 0.8434% (1.00 0.02 0.02) = 0.010% HB2 SER 37 - HN ASN 35 6.64 +/- 0.41 1.595% * 0.1304% (0.15 0.02 0.02) = 0.005% HA VAL 70 - HN ASN 35 10.80 +/- 0.51 0.083% * 0.6460% (0.76 0.02 0.02) = 0.001% HA VAL 18 - HN ASN 35 14.48 +/- 0.41 0.014% * 0.8378% (0.99 0.02 0.02) = 0.000% HB2 SER 82 - HN ASN 35 19.68 +/- 0.83 0.002% * 0.8158% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN ASN 35 21.65 +/- 0.51 0.001% * 0.3475% (0.41 0.02 0.02) = 0.000% HA GLN 116 - HN ASN 35 24.83 +/- 0.51 0.001% * 0.6460% (0.76 0.02 0.02) = 0.000% HA SER 48 - HN ASN 35 26.33 +/- 0.80 0.000% * 0.5468% (0.65 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASN 35 28.12 +/- 0.56 0.000% * 0.1882% (0.22 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1115 (4.10, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.956, support = 0.02, residual support = 44.9: HA GLU- 36 - HN ASN 35 4.93 +/- 0.02 94.742% * 25.2403% (0.97 0.02 45.42) = 98.852% kept HA ASN 28 - HN ASN 35 8.00 +/- 0.18 5.217% * 5.1758% (0.20 0.02 0.02) = 1.116% kept HA LYS+ 81 - HN ASN 35 21.03 +/- 0.52 0.016% * 26.0958% (1.00 0.02 0.02) = 0.017% HA ALA 124 - HN ASN 35 22.22 +/- 1.27 0.012% * 20.9424% (0.80 0.02 0.02) = 0.011% HA ARG+ 54 - HN ASN 35 27.79 +/- 0.79 0.003% * 17.9653% (0.69 0.02 0.02) = 0.002% HA LEU 115 - HN ASN 35 22.85 +/- 0.50 0.010% * 4.5804% (0.18 0.02 0.02) = 0.002% Distance limit 3.94 A violated in 20 structures by 0.95 A, eliminated. Peak unassigned. Peak 1116 (2.92, 8.36, 120.50 ppm): 8 chemical-shift based assignments, quality = 0.309, support = 5.52, residual support = 54.1: O HB2 ASN 35 - HN ASN 35 2.17 +/- 0.06 99.643% * 94.8877% (0.31 5.52 54.09) = 99.996% kept QE LYS+ 33 - HN ASN 35 6.01 +/- 0.70 0.340% * 1.1117% (1.00 0.02 0.79) = 0.004% HB2 ASN 28 - HN ASN 35 9.57 +/- 0.18 0.014% * 1.0752% (0.97 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 35 15.53 +/- 0.56 0.001% * 0.7207% (0.65 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASN 35 14.03 +/- 1.23 0.002% * 0.1951% (0.18 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 35 19.83 +/- 1.72 0.000% * 0.9664% (0.87 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 35 23.86 +/- 0.64 0.000% * 0.7653% (0.69 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ASN 35 20.43 +/- 0.61 0.000% * 0.2778% (0.25 0.02 0.02) = 0.000% Distance limit 3.06 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 = 3.3, residual support = 18.6: QB ALA 34 - HN ASN 35 2.91 +/- 0.05 98.853% * 97.9866% (0.92 3.30 18.62) = 99.996% kept HG3 LYS+ 38 - HN ASN 35 6.66 +/- 0.44 0.770% * 0.3647% (0.57 0.02 0.02) = 0.003% QG2 THR 39 - HN ASN 35 7.67 +/- 0.59 0.370% * 0.1988% (0.31 0.02 0.02) = 0.001% QG2 THR 23 - HN ASN 35 15.72 +/- 0.19 0.004% * 0.6314% (0.98 0.02 0.02) = 0.000% QG2 ILE 56 - HN ASN 35 19.13 +/- 0.56 0.001% * 0.4923% (0.76 0.02 0.02) = 0.000% QG2 THR 77 - HN ASN 35 17.81 +/- 0.52 0.002% * 0.1275% (0.20 0.02 0.02) = 0.000% QB ALA 91 - HN ASN 35 21.89 +/- 0.67 0.001% * 0.1988% (0.31 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1118 (2.93, 7.61, 111.81 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.5, residual support = 91.3: O HB2 ASN 28 - HD21 ASN 28 4.08 +/- 0.03 97.878% * 97.7981% (0.97 3.50 91.32) = 99.989% kept HB2 ASP- 86 - HD21 ASN 28 8.18 +/- 0.48 1.647% * 0.5346% (0.92 0.02 0.02) = 0.009% QE LYS+ 33 - HD21 ASN 28 12.28 +/- 1.46 0.176% * 0.5194% (0.90 0.02 0.02) = 0.001% HB2 ASN 35 - HD21 ASN 28 11.09 +/- 0.24 0.245% * 0.3513% (0.61 0.02 0.02) = 0.001% HB2 ASP- 78 - HD21 ASN 28 14.57 +/- 0.62 0.049% * 0.2174% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 28 21.87 +/- 1.74 0.005% * 0.5792% (1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 4 structures by 0.57 A, kept. Peak 1119 (2.73, 7.61, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 3.22, residual support = 91.3: O HB3 ASN 28 - HD21 ASN 28 3.89 +/- 0.05 98.902% * 98.5676% (0.90 3.22 91.32) = 99.992% kept HG2 GLN 30 - HD21 ASN 28 8.36 +/- 0.58 1.093% * 0.6808% (1.00 0.02 8.13) = 0.008% QE LYS+ 121 - HD21 ASN 28 22.54 +/- 1.99 0.003% * 0.4955% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD21 ASN 28 22.36 +/- 0.74 0.003% * 0.2561% (0.38 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.20 A, kept. Peak 1120 (1.06, 7.61, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 1.98, residual support = 13.2: QG2 VAL 24 - HD21 ASN 28 1.96 +/- 0.10 99.999% * 97.0981% (0.76 1.98 13.16) = 100.000% kept QG2 VAL 108 - HD21 ASN 28 15.04 +/- 0.88 0.001% * 0.3194% (0.25 0.02 0.02) = 0.000% HG LEU 63 - HD21 ASN 28 21.35 +/- 1.01 0.000% * 1.1487% (0.90 0.02 0.02) = 0.000% HB2 LEU 104 - HD21 ASN 28 19.41 +/- 0.69 0.000% * 0.1976% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD21 ASN 28 27.96 +/- 1.19 0.000% * 1.2361% (0.97 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1121 (4.49, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.03, residual support = 43.8: O HA TRP 27 - HN ASN 28 3.63 +/- 0.01 99.993% * 99.1136% (1.00 5.03 43.79) = 100.000% kept HA ALA 91 - HN ASN 28 19.82 +/- 0.55 0.004% * 0.3637% (0.92 0.02 0.02) = 0.000% HA VAL 107 - HN ASN 28 21.74 +/- 0.50 0.002% * 0.3155% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN ASN 28 25.45 +/- 0.55 0.001% * 0.2073% (0.53 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1122 (3.76, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.6, residual support = 13.2: HA VAL 24 - HN ASN 28 4.02 +/- 0.12 99.955% * 99.4498% (0.92 5.60 13.16) = 100.000% kept HA LYS+ 38 - HN ASN 28 15.30 +/- 0.39 0.033% * 0.1583% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN ASN 28 19.31 +/- 0.68 0.008% * 0.1583% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASN 28 22.55 +/- 0.95 0.003% * 0.2336% (0.61 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.01 A, kept. Peak 1124 (3.57, 8.80, 115.33 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.29, residual support = 43.8: HB2 TRP 27 - HN ASN 28 2.83 +/- 0.11 99.988% * 99.2339% (0.80 5.29 43.79) = 100.000% kept HA THR 77 - HN ASN 28 13.00 +/- 0.42 0.011% * 0.3911% (0.84 0.02 0.02) = 0.000% HD2 PRO 93 - HN ASN 28 21.72 +/- 0.63 0.001% * 0.3750% (0.80 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1125 (2.93, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.35, residual support = 91.3: O HB2 ASN 28 - HN ASN 28 2.81 +/- 0.06 99.847% * 98.7741% (0.97 6.35 91.32) = 100.000% kept QE LYS+ 33 - HN ASN 28 10.23 +/- 1.49 0.065% * 0.2892% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 28 10.51 +/- 0.35 0.038% * 0.2977% (0.92 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASN 28 10.16 +/- 0.15 0.045% * 0.1956% (0.61 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 28 15.15 +/- 0.62 0.004% * 0.1210% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 28 20.59 +/- 1.80 0.001% * 0.3225% (1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1126 (2.73, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.888, support = 6.02, residual support = 90.4: O HB3 ASN 28 - HN ASN 28 3.52 +/- 0.02 94.930% * 84.1075% (0.90 6.08 91.32) = 99.023% kept HG2 GLN 30 - HN ASN 28 5.90 +/- 0.61 5.067% * 15.5526% (1.00 1.01 8.13) = 0.977% QE LYS+ 121 - HN ASN 28 22.82 +/- 2.10 0.002% * 0.2241% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HN ASN 28 22.03 +/- 0.61 0.002% * 0.1158% (0.38 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.01 A, kept. Peak 1127 (2.19, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.397, support = 3.04, residual support = 23.3: HG3 GLU- 29 - HN ASN 28 4.68 +/- 0.21 74.983% * 43.9413% (0.20 3.84 31.00) = 71.466% kept HB2 GLU- 25 - HN ASN 28 5.65 +/- 0.14 24.709% * 53.2333% (0.90 1.03 3.99) = 28.530% kept HB2 MET 96 - HN ASN 28 12.63 +/- 0.51 0.206% * 0.3571% (0.31 0.02 0.02) = 0.002% QG GLN 17 - HN ASN 28 16.19 +/- 1.51 0.055% * 0.9264% (0.80 0.02 0.02) = 0.001% HB VAL 70 - HN ASN 28 18.07 +/- 0.41 0.023% * 0.8401% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ASN 28 17.97 +/- 0.24 0.024% * 0.7017% (0.61 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.06 A, kept. Peak 1128 (1.09, 8.80, 115.33 ppm): 5 chemical-shift based assignments, quality = 0.463, support = 2.83, residual support = 13.2: QG2 VAL 24 - HN ASN 28 3.76 +/- 0.16 88.545% * 55.3706% (0.45 2.94 13.16) = 90.842% kept QG1 VAL 24 - HN ASN 28 5.33 +/- 0.25 11.445% * 43.1869% (0.61 1.70 13.16) = 9.158% kept QG1 VAL 107 - HN ASN 28 18.70 +/- 0.42 0.006% * 0.7748% (0.92 0.02 0.02) = 0.000% HG LEU 63 - HN ASN 28 20.85 +/- 1.01 0.003% * 0.2591% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ASN 28 29.11 +/- 0.78 0.000% * 0.4086% (0.49 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1129 (0.61, 8.80, 115.33 ppm): 7 chemical-shift based assignments, quality = 0.661, support = 2.0, residual support = 1.07: QD2 LEU 80 - HN ASN 28 5.04 +/- 0.49 43.490% * 52.4204% (0.45 2.76 1.58) = 57.666% kept QG1 VAL 83 - HN ASN 28 5.11 +/- 0.31 38.787% * 40.7902% (1.00 0.97 0.39) = 40.020% kept QD1 LEU 73 - HN ASN 28 6.01 +/- 0.50 17.400% * 5.2489% (0.15 0.80 0.02) = 2.310% kept QG2 ILE 89 - HN ASN 28 11.92 +/- 0.38 0.243% * 0.4796% (0.57 0.02 0.02) = 0.003% QD1 LEU 104 - HN ASN 28 17.22 +/- 0.79 0.029% * 0.5819% (0.69 0.02 0.02) = 0.000% QD1 LEU 63 - HN ASN 28 16.16 +/- 0.50 0.041% * 0.1307% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN ASN 28 20.43 +/- 0.50 0.010% * 0.3483% (0.41 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.01 A, kept. Peak 1130 (3.77, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.15, residual support = 25.7: HA VAL 24 - HN TRP 27 3.21 +/- 0.07 99.979% * 99.0590% (0.99 3.15 25.72) = 100.000% kept HA LYS+ 38 - HN TRP 27 17.09 +/- 0.36 0.004% * 0.4611% (0.73 0.02 0.02) = 0.000% HA VAL 24 - HN ALA 91 15.16 +/- 0.73 0.010% * 0.0778% (0.12 0.02 0.02) = 0.000% HA ALA 61 - HN TRP 27 17.97 +/- 0.61 0.003% * 0.1112% (0.18 0.02 0.02) = 0.000% HD2 PRO 68 - HN TRP 27 22.45 +/- 0.79 0.001% * 0.1960% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HN ALA 91 19.42 +/- 0.72 0.002% * 0.0137% (0.02 0.02 0.02) = 0.000% HA LYS+ 38 - HN ALA 91 25.80 +/- 0.68 0.000% * 0.0570% (0.09 0.02 0.02) = 0.000% HD2 PRO 68 - HN ALA 91 27.10 +/- 1.22 0.000% * 0.0242% (0.04 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1131 (3.56, 7.73, 123.24 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.18, residual support = 95.5: O HB2 TRP 27 - HN TRP 27 2.13 +/- 0.05 99.781% * 99.2932% (0.99 5.18 95.49) = 100.000% kept HD2 PRO 93 - HN ALA 91 7.25 +/- 0.81 0.107% * 0.0474% (0.12 0.02 0.02) = 0.000% HA THR 77 - HN ALA 91 7.06 +/- 1.06 0.107% * 0.0251% (0.07 0.02 0.02) = 0.000% HA THR 77 - HN TRP 27 11.59 +/- 0.31 0.004% * 0.2035% (0.53 0.02 0.02) = 0.000% HD2 PRO 93 - HN TRP 27 20.70 +/- 0.52 0.000% * 0.3834% (0.99 0.02 0.02) = 0.000% HB2 TRP 27 - HN ALA 91 15.58 +/- 0.73 0.001% * 0.0474% (0.12 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1132 (2.99, 7.73, 123.24 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 5.43, residual support = 95.5: O HB3 TRP 27 - HN TRP 27 2.86 +/- 0.09 99.917% * 98.7441% (0.99 5.43 95.49) = 100.000% kept QE LYS+ 106 - HN ALA 91 11.08 +/- 1.63 0.058% * 0.0275% (0.07 0.02 0.02) = 0.000% HB3 PHE 60 - HN TRP 27 16.11 +/- 0.64 0.003% * 0.1509% (0.41 0.02 0.02) = 0.000% HB2 PHE 97 - HN TRP 27 18.57 +/- 0.40 0.001% * 0.3597% (0.98 0.02 0.02) = 0.000% QE LYS+ 106 - HN TRP 27 18.52 +/- 1.00 0.001% * 0.2226% (0.61 0.02 0.02) = 0.000% QE LYS+ 99 - HN TRP 27 18.59 +/- 0.58 0.001% * 0.1931% (0.53 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 91 14.86 +/- 0.78 0.005% * 0.0449% (0.12 0.02 0.02) = 0.000% QE LYS+ 38 - HN TRP 27 18.53 +/- 0.59 0.001% * 0.1020% (0.28 0.02 0.02) = 0.000% HB2 PHE 97 - HN ALA 91 16.30 +/- 0.75 0.003% * 0.0444% (0.12 0.02 0.02) = 0.000% HB3 PHE 60 - HN ALA 91 14.99 +/- 0.94 0.005% * 0.0186% (0.05 0.02 0.02) = 0.000% QE LYS+ 102 - HN TRP 27 19.30 +/- 1.09 0.001% * 0.0497% (0.14 0.02 0.02) = 0.000% QE LYS+ 99 - HN ALA 91 21.85 +/- 0.68 0.001% * 0.0239% (0.07 0.02 0.02) = 0.000% QE LYS+ 102 - HN ALA 91 19.70 +/- 1.22 0.001% * 0.0061% (0.02 0.02 0.02) = 0.000% QE LYS+ 38 - HN ALA 91 27.05 +/- 0.80 0.000% * 0.0126% (0.03 0.02 0.02) = 0.000% Distance limit 3.13 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 3.57 +/- 0.29 99.900% * 96.3539% (0.53 0.75 1.50) = 99.999% kept HG2 MET 96 - HN TRP 27 14.39 +/- 0.81 0.027% * 2.9625% (0.61 0.02 0.02) = 0.001% HG2 MET 96 - HN ALA 91 12.70 +/- 0.69 0.058% * 0.3661% (0.07 0.02 0.02) = 0.000% HB3 CYS 21 - HN ALA 91 16.08 +/- 1.01 0.015% * 0.3175% (0.07 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1135 (1.50, 7.73, 123.24 ppm): 20 chemical-shift based assignments, quality = 0.98, support = 4.42, residual support = 22.1: QG2 THR 26 - HN TRP 27 2.70 +/- 0.21 99.936% * 97.5706% (0.98 4.42 22.08) = 100.000% kept HB2 LYS+ 74 - HN TRP 27 10.77 +/- 0.48 0.027% * 0.3611% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN TRP 27 13.13 +/- 0.44 0.008% * 0.0790% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN TRP 27 20.72 +/- 1.50 0.001% * 0.4499% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 91 15.13 +/- 0.83 0.004% * 0.0446% (0.10 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 91 15.75 +/- 0.82 0.003% * 0.0546% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN ALA 91 13.35 +/- 1.18 0.010% * 0.0110% (0.02 0.02 0.02) = 0.000% QD LYS+ 66 - HN TRP 27 23.04 +/- 0.52 0.000% * 0.3446% (0.76 0.02 0.02) = 0.000% HB3 LEU 40 - HN TRP 27 18.59 +/- 0.67 0.001% * 0.0892% (0.20 0.02 0.02) = 0.000% HG LEU 104 - HN TRP 27 20.24 +/- 0.73 0.001% * 0.1254% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN TRP 27 25.34 +/- 1.43 0.000% * 0.4499% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ALA 91 13.86 +/- 1.00 0.006% * 0.0098% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN ALA 91 20.59 +/- 0.90 0.001% * 0.0556% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN TRP 27 25.04 +/- 1.15 0.000% * 0.1254% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN TRP 27 25.28 +/- 0.45 0.000% * 0.0892% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 91 23.46 +/- 1.04 0.000% * 0.0556% (0.12 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 91 24.00 +/- 0.80 0.000% * 0.0426% (0.09 0.02 0.02) = 0.000% HG LEU 104 - HN ALA 91 20.88 +/- 0.71 0.001% * 0.0155% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN ALA 91 21.38 +/- 1.06 0.000% * 0.0155% (0.03 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 91 22.99 +/- 0.62 0.000% * 0.0110% (0.02 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1136 (0.58, 7.73, 123.24 ppm): 16 chemical-shift based assignments, quality = 0.764, support = 2.52, residual support = 8.83: QD2 LEU 80 - HN TRP 27 3.69 +/- 0.37 84.617% * 61.7091% (0.76 2.59 8.90) = 96.201% kept QD1 LEU 73 - HN TRP 27 6.13 +/- 0.55 5.090% * 30.6478% (1.00 0.99 9.20) = 2.874% kept QG1 VAL 83 - HN TRP 27 5.38 +/- 0.33 9.375% * 5.3470% (0.15 1.11 3.96) = 0.924% QG2 VAL 41 - HN TRP 27 8.98 +/- 0.51 0.475% * 0.0844% (0.14 0.02 0.02) = 0.001% QD1 LEU 63 - HN TRP 27 15.80 +/- 0.47 0.015% * 0.6222% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 91 11.14 +/- 0.64 0.130% * 0.0589% (0.09 0.02 0.02) = 0.000% QD2 LEU 63 - HN TRP 27 17.35 +/- 0.71 0.009% * 0.3782% (0.61 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 18.14 +/- 0.70 0.007% * 0.3281% (0.53 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 91 14.30 +/- 0.58 0.028% * 0.0769% (0.12 0.02 0.02) = 0.000% QD1 LEU 73 - HN ALA 91 14.54 +/- 0.79 0.026% * 0.0769% (0.12 0.02 0.02) = 0.000% QD2 LEU 115 - HN TRP 27 19.83 +/- 0.41 0.004% * 0.4993% (0.80 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 91 10.75 +/- 0.51 0.158% * 0.0119% (0.02 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 91 14.38 +/- 0.70 0.028% * 0.0617% (0.10 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 91 16.57 +/- 0.75 0.012% * 0.0467% (0.07 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 18.71 +/- 0.66 0.006% * 0.0405% (0.07 0.02 0.02) = 0.000% QG2 VAL 41 - HN ALA 91 15.44 +/- 0.79 0.018% * 0.0104% (0.02 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.04 A, kept. Peak 1137 (0.14, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 0.753, residual support = 3.4: QG2 VAL 75 - HN TRP 27 4.79 +/- 0.08 98.621% * 96.6424% (0.95 0.75 3.40) = 99.990% kept QG2 VAL 42 - HN TRP 27 13.40 +/- 0.80 0.229% * 2.7062% (1.00 0.02 0.02) = 0.007% QG2 VAL 75 - HN ALA 91 10.42 +/- 0.68 1.034% * 0.3170% (0.12 0.02 0.02) = 0.003% QG2 VAL 42 - HN ALA 91 14.89 +/- 0.62 0.115% * 0.3344% (0.12 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 1 structures by 0.47 A, kept. Peak 1139 (0.59, 10.20, 129.00 ppm): 7 chemical-shift based assignments, quality = 0.516, support = 0.961, residual support = 4.9: QG1 VAL 83 - HE1 TRP 27 2.97 +/- 0.71 92.879% * 15.1853% (0.41 0.90 3.96) = 81.233% kept QD2 LEU 80 - HE1 TRP 27 5.35 +/- 0.83 4.898% * 53.7741% (0.99 1.32 8.90) = 15.171% kept QD1 LEU 73 - HE1 TRP 27 6.27 +/- 0.45 2.184% * 28.5712% (0.87 0.80 9.20) = 3.595% kept QD1 LEU 63 - HE1 TRP 27 14.23 +/- 0.53 0.015% * 0.7115% (0.87 0.02 0.02) = 0.001% QD1 LEU 104 - HE1 TRP 27 14.79 +/- 0.82 0.012% * 0.7115% (0.87 0.02 0.02) = 0.000% QD2 LEU 115 - HE1 TRP 27 18.04 +/- 0.52 0.003% * 0.8184% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HE1 TRP 27 15.86 +/- 0.79 0.008% * 0.2281% (0.28 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1140 (0.05, 10.20, 129.00 ppm): 2 chemical-shift based assignments, quality = 0.658, support = 1.02, residual support = 10.6: QG2 VAL 43 - HE1 TRP 27 5.05 +/- 0.46 35.496% * 65.5796% (0.99 0.76 8.49) = 51.183% kept QD2 LEU 31 - HE1 TRP 27 4.48 +/- 0.53 64.504% * 34.4204% (0.31 1.29 12.72) = 48.817% kept Distance limit 3.74 A violated in 1 structures by 0.37 A, kept. Peak 1141 (2.19, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.43, residual support = 28.1: HB2 GLU- 25 - HN THR 26 2.73 +/- 0.15 92.332% * 98.9275% (0.90 5.43 28.14) = 99.993% kept HG3 GLU- 29 - HN THR 26 4.27 +/- 0.38 7.662% * 0.0804% (0.20 0.02 2.14) = 0.007% QG GLN 17 - HN THR 26 16.02 +/- 1.46 0.003% * 0.3253% (0.80 0.02 0.02) = 0.000% HB2 MET 96 - HN THR 26 15.65 +/- 0.40 0.003% * 0.1254% (0.31 0.02 0.02) = 0.000% HB VAL 70 - HN THR 26 20.25 +/- 0.47 0.001% * 0.2950% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN THR 26 21.26 +/- 0.23 0.000% * 0.2464% (0.61 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1142 (2.02, 8.12, 116.43 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 5.26, residual support = 28.1: HB3 GLU- 25 - HN THR 26 3.08 +/- 0.21 99.072% * 95.5004% (0.57 5.26 28.14) = 99.995% kept HG3 GLN 30 - HN THR 26 7.36 +/- 0.71 0.693% * 0.5358% (0.84 0.02 5.23) = 0.004% HB2 GLN 30 - HN THR 26 9.02 +/- 0.26 0.180% * 0.3375% (0.53 0.02 5.23) = 0.001% HB ILE 19 - HN THR 26 11.31 +/- 0.29 0.044% * 0.1269% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 26 16.61 +/- 0.68 0.004% * 0.4902% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 26 17.32 +/- 0.52 0.003% * 0.4902% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 26 21.99 +/- 0.67 0.001% * 0.3890% (0.61 0.02 0.02) = 0.000% HB3 PRO 68 - HN THR 26 24.52 +/- 1.67 0.000% * 0.6400% (1.00 0.02 0.02) = 0.000% HB VAL 108 - HN THR 26 22.35 +/- 1.17 0.001% * 0.1980% (0.31 0.02 0.02) = 0.000% HB ILE 119 - HN THR 26 26.76 +/- 0.44 0.000% * 0.3375% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN THR 26 29.27 +/- 0.53 0.000% * 0.5358% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HN THR 26 25.15 +/- 0.58 0.000% * 0.1599% (0.25 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN THR 26 26.08 +/- 1.03 0.000% * 0.1599% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - HN THR 26 25.45 +/- 0.51 0.000% * 0.0990% (0.15 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1143 (1.50, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 4.46, residual support = 35.4: QG2 THR 26 - HN THR 26 3.32 +/- 0.11 99.961% * 98.0840% (0.95 4.46 35.39) = 100.000% kept HB2 LYS+ 74 - HN THR 26 12.61 +/- 0.57 0.035% * 0.4611% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN THR 26 22.39 +/- 1.52 0.001% * 0.4172% (0.90 0.02 0.02) = 0.000% HB3 LEU 40 - HN THR 26 20.82 +/- 0.67 0.002% * 0.2086% (0.45 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 26 24.79 +/- 0.51 0.001% * 0.2086% (0.45 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 26 27.92 +/- 1.44 0.000% * 0.3886% (0.84 0.02 0.02) = 0.000% QB ALA 120 - HN THR 26 25.91 +/- 0.27 0.000% * 0.1160% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HN THR 26 27.16 +/- 0.82 0.000% * 0.1160% (0.25 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1144 (1.32, 8.12, 116.43 ppm): 10 chemical-shift based assignments, quality = 0.583, support = 0.0196, residual support = 0.0196: HB3 LEU 80 - HN THR 26 8.53 +/- 0.68 57.208% * 8.4695% (0.53 0.02 0.02) = 51.840% kept HB2 LEU 31 - HN THR 26 9.31 +/- 0.34 34.071% * 11.0578% (0.69 0.02 0.02) = 40.310% kept QG2 THR 77 - HN THR 26 12.75 +/- 0.38 5.352% * 7.8357% (0.49 0.02 0.02) = 4.487% kept QB ALA 88 - HN THR 26 17.09 +/- 0.23 0.901% * 13.9639% (0.87 0.02 0.02) = 1.346% kept HB3 ASP- 44 - HN THR 26 15.86 +/- 1.04 1.555% * 4.9686% (0.31 0.02 0.02) = 0.826% HG2 LYS+ 38 - HN THR 26 19.78 +/- 0.40 0.376% * 16.0623% (1.00 0.02 0.02) = 0.646% HG2 LYS+ 99 - HN THR 26 22.50 +/- 0.63 0.174% * 15.5357% (0.97 0.02 0.02) = 0.289% HB2 LEU 63 - HN THR 26 21.23 +/- 0.84 0.255% * 6.6181% (0.41 0.02 0.02) = 0.181% HG2 LYS+ 111 - HN THR 26 28.86 +/- 0.54 0.039% * 12.3026% (0.76 0.02 0.02) = 0.051% QB ALA 124 - HN THR 26 26.42 +/- 1.43 0.070% * 3.1858% (0.20 0.02 0.02) = 0.024% Distance limit 4.39 A violated in 20 structures by 3.38 A, eliminated. Peak unassigned. Peak 1145 (3.76, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.61, residual support = 37.1: O HA VAL 24 - HN GLU- 25 3.61 +/- 0.02 99.994% * 99.4509% (0.92 5.61 37.08) = 100.000% kept HA LYS+ 38 - HN GLU- 25 20.02 +/- 0.43 0.003% * 0.1580% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN GLU- 25 21.73 +/- 0.60 0.002% * 0.1580% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN GLU- 25 26.49 +/- 0.80 0.001% * 0.2331% (0.61 0.02 0.02) = 0.000% Distance limit 4.07 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 = 6.11, residual support = 126.7: O HB2 GLU- 25 - HN GLU- 25 2.39 +/- 0.43 99.156% * 98.5772% (0.61 6.11 126.68) = 99.998% kept HG3 GLU- 29 - HN GLU- 25 6.00 +/- 0.54 0.600% * 0.2384% (0.45 0.02 0.14) = 0.001% HB3 GLU- 29 - HN GLU- 25 7.99 +/- 0.81 0.242% * 0.0821% (0.15 0.02 0.14) = 0.000% QG GLN 17 - HN GLU- 25 18.34 +/- 1.42 0.001% * 0.2589% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 25 17.14 +/- 1.24 0.001% * 0.1479% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 25 22.65 +/- 0.27 0.000% * 0.4769% (0.90 0.02 0.02) = 0.000% HB VAL 70 - HN GLU- 25 22.17 +/- 0.42 0.000% * 0.2186% (0.41 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.01 A, kept. Peak 1147 (2.02, 8.78, 120.28 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 5.95, residual support = 126.7: O HB3 GLU- 25 - HN GLU- 25 3.01 +/- 0.62 99.764% * 96.0034% (0.57 5.95 126.68) = 99.999% kept HG3 GLN 30 - HN GLU- 25 9.85 +/- 0.73 0.154% * 0.4759% (0.84 0.02 0.02) = 0.001% HB2 GLN 30 - HN GLU- 25 11.16 +/- 0.25 0.057% * 0.2997% (0.53 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 25 13.69 +/- 0.27 0.017% * 0.1127% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 25 18.99 +/- 0.75 0.003% * 0.4354% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLU- 25 19.83 +/- 0.46 0.002% * 0.4354% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLU- 25 22.92 +/- 0.69 0.001% * 0.3456% (0.61 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 25 22.13 +/- 1.24 0.001% * 0.1758% (0.31 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 25 26.88 +/- 1.54 0.000% * 0.5685% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLU- 25 29.54 +/- 0.67 0.000% * 0.4759% (0.84 0.02 0.02) = 0.000% HB ILE 119 - HN GLU- 25 27.90 +/- 0.55 0.000% * 0.2997% (0.53 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 25 25.42 +/- 0.67 0.000% * 0.1421% (0.25 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 25 26.89 +/- 1.20 0.000% * 0.1421% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLU- 25 27.70 +/- 0.45 0.000% * 0.0879% (0.15 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.05 A, kept. Peak 1148 (1.29, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 3.22, residual support = 6.2: QG2 THR 23 - HN GLU- 25 4.22 +/- 0.07 99.639% * 98.5965% (0.73 3.22 6.20) = 99.998% kept QG2 THR 77 - HN GLU- 25 12.45 +/- 0.48 0.157% * 0.6120% (0.73 0.02 0.02) = 0.001% QB ALA 34 - HN GLU- 25 12.45 +/- 0.29 0.155% * 0.3163% (0.38 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 25 16.10 +/- 0.29 0.033% * 0.2875% (0.34 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 25 18.12 +/- 0.50 0.016% * 0.1876% (0.22 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.06 A, kept. Peak 1149 (1.07, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.78, residual support = 37.1: QG2 VAL 24 - HN GLU- 25 3.42 +/- 0.22 99.997% * 99.2715% (0.97 4.78 37.08) = 100.000% kept HG LEU 63 - HN GLU- 25 24.17 +/- 0.99 0.001% * 0.3737% (0.87 0.02 0.02) = 0.000% QG1 VAL 107 - HN GLU- 25 21.24 +/- 0.41 0.002% * 0.1617% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN GLU- 25 30.27 +/- 1.14 0.000% * 0.1931% (0.45 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.03 A, kept. Peak 1150 (2.52, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.37, residual support = 126.7: HG2 GLU- 25 - HN GLU- 25 3.67 +/- 0.24 99.977% * 99.4410% (0.97 5.37 126.68) = 100.000% kept HB3 TRP 87 - HN GLU- 25 15.45 +/- 0.41 0.020% * 0.1185% (0.31 0.02 0.02) = 0.000% HB3 PHE 95 - HN GLU- 25 20.72 +/- 0.45 0.003% * 0.1869% (0.49 0.02 0.02) = 0.000% HG2 GLN 116 - HN GLU- 25 30.51 +/- 0.65 0.000% * 0.1579% (0.41 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 25 31.79 +/- 0.63 0.000% * 0.0957% (0.25 0.02 0.02) = 0.000% Distance limit 4.39 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 = 4.35, residual support = 65.6: O HA VAL 24 - HN VAL 24 2.80 +/- 0.03 99.999% * 99.2928% (0.92 4.35 65.65) = 100.000% kept HA ALA 61 - HN VAL 24 20.76 +/- 0.60 0.001% * 0.2035% (0.41 0.02 0.02) = 0.000% HA LYS+ 38 - HN VAL 24 21.12 +/- 0.40 0.001% * 0.2035% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 24 26.52 +/- 0.77 0.000% * 0.3002% (0.61 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1152 (2.12, 9.21, 123.27 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 4.69, residual support = 65.6: O HB VAL 24 - HN VAL 24 2.58 +/- 0.16 98.899% * 98.7890% (0.95 4.69 65.65) = 99.999% kept HB3 GLU- 79 - HN VAL 24 5.72 +/- 0.78 1.090% * 0.0687% (0.15 0.02 0.02) = 0.001% QB GLN 32 - HN VAL 24 11.98 +/- 0.34 0.011% * 0.3995% (0.90 0.02 0.02) = 0.000% HG3 GLU- 100 - HN VAL 24 23.91 +/- 0.63 0.000% * 0.4367% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN VAL 24 27.00 +/- 1.17 0.000% * 0.3060% (0.69 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1153 (1.29, 9.21, 123.27 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 5.44, residual support = 25.0: QG2 THR 23 - HN VAL 24 3.35 +/- 0.14 99.839% * 99.1635% (0.73 5.44 24.99) = 100.000% kept QG2 THR 77 - HN VAL 24 10.51 +/- 0.47 0.111% * 0.3648% (0.73 0.02 0.02) = 0.000% QB ALA 34 - HN VAL 24 13.16 +/- 0.30 0.029% * 0.1885% (0.38 0.02 0.02) = 0.000% QB ALA 88 - HN VAL 24 14.80 +/- 0.29 0.014% * 0.1714% (0.34 0.02 0.02) = 0.000% QG2 ILE 56 - HN VAL 24 16.59 +/- 0.51 0.007% * 0.1118% (0.22 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1154 (1.10, 9.21, 123.27 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 4.09, residual support = 65.6: QG1 VAL 24 - HN VAL 24 1.94 +/- 0.15 97.714% * 98.7041% (0.90 4.09 65.65) = 99.997% kept QG2 VAL 24 - HN VAL 24 3.68 +/- 0.03 2.284% * 0.1064% (0.20 0.02 65.65) = 0.003% HB3 LEU 31 - HN VAL 24 12.56 +/- 0.29 0.001% * 0.1197% (0.22 0.02 0.02) = 0.000% QG1 VAL 107 - HN VAL 24 20.18 +/- 0.42 0.000% * 0.5329% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 24 29.62 +/- 0.98 0.000% * 0.4305% (0.80 0.02 0.02) = 0.000% HG13 ILE 119 - HN VAL 24 24.63 +/- 0.64 0.000% * 0.1064% (0.20 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1155 (0.58, 9.21, 123.27 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 3.15, residual support = 11.5: QD2 LEU 80 - HN VAL 24 2.96 +/- 0.34 91.155% * 96.6143% (0.76 3.15 11.52) = 99.987% kept QG1 VAL 83 - HN VAL 24 4.65 +/- 0.51 8.721% * 0.1238% (0.15 0.02 0.78) = 0.012% QD1 LEU 73 - HN VAL 24 9.58 +/- 0.49 0.097% * 0.8008% (1.00 0.02 0.02) = 0.001% QG2 VAL 41 - HN VAL 24 12.32 +/- 0.56 0.022% * 0.1086% (0.14 0.02 0.02) = 0.000% QD1 LEU 63 - HN VAL 24 18.15 +/- 0.49 0.002% * 0.8008% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HN VAL 24 19.96 +/- 0.67 0.001% * 0.4868% (0.61 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 24 21.51 +/- 0.52 0.001% * 0.6426% (0.80 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 24 20.93 +/- 0.75 0.001% * 0.4222% (0.53 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1156 (3.49, 7.33, 104.59 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 5.1, residual support = 23.9: HB2 HIS 22 - HN THR 23 4.18 +/- 0.48 99.984% * 99.6173% (0.99 5.10 23.88) = 100.000% kept HA LEU 63 - HN THR 23 21.58 +/- 0.62 0.007% * 0.3293% (0.84 0.02 0.02) = 0.000% HA2 GLY 101 - HN THR 23 20.27 +/- 1.22 0.009% * 0.0534% (0.14 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.08 A, kept. Peak 1157 (3.23, 7.33, 104.59 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 5.72, residual support = 23.9: HB3 HIS 22 - HN THR 23 3.86 +/- 0.33 99.988% * 99.7220% (0.76 5.72 23.88) = 100.000% kept HB2 PHE 95 - HN THR 23 18.78 +/- 0.48 0.009% * 0.0903% (0.20 0.02 0.02) = 0.000% HD3 ARG+ 54 - HN THR 23 22.82 +/- 1.37 0.003% * 0.1877% (0.41 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.02 A, kept. Peak 1158 (2.58, 7.33, 104.59 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 1.99, residual support = 4.49: HB3 CYS 21 - HN THR 23 2.99 +/- 0.43 100.000% *100.0000% (1.00 1.99 4.49) = 100.000% kept Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1159 (1.49, 7.33, 104.59 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 2.12, residual support = 14.1: QG2 THR 26 - HN THR 23 2.73 +/- 0.27 99.939% * 94.9618% (0.73 2.12 14.13) = 99.999% kept HB2 LYS+ 74 - HN THR 23 9.80 +/- 0.77 0.058% * 1.1677% (0.95 0.02 0.02) = 0.001% HG2 LYS+ 65 - HN THR 23 20.17 +/- 1.53 0.001% * 0.7986% (0.65 0.02 0.02) = 0.000% HB3 LEU 40 - HN THR 23 20.77 +/- 0.72 0.001% * 0.8964% (0.73 0.02 0.02) = 0.000% QB ALA 120 - HN THR 23 24.48 +/- 0.35 0.000% * 0.6009% (0.49 0.02 0.02) = 0.000% HG LEU 115 - HN THR 23 24.57 +/- 0.99 0.000% * 0.6009% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 23 26.59 +/- 1.32 0.000% * 0.6989% (0.57 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 23 23.21 +/- 0.56 0.000% * 0.2748% (0.22 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1160 (1.30, 7.33, 104.59 ppm): 6 chemical-shift based assignments, quality = 0.411, support = 4.8, residual support = 19.3: QG2 THR 23 - HN THR 23 3.65 +/- 0.09 99.681% * 97.7227% (0.41 4.80 19.31) = 99.998% kept QG2 THR 77 - HN THR 23 10.22 +/- 0.42 0.220% * 0.9566% (0.97 0.02 0.02) = 0.002% QB ALA 34 - HN THR 23 11.98 +/- 0.31 0.081% * 0.1529% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HN THR 23 16.03 +/- 0.46 0.014% * 0.6412% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 23 21.61 +/- 0.41 0.002% * 0.3059% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 23 22.90 +/- 0.63 0.002% * 0.2207% (0.22 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.01 A, kept. Peak 1161 (0.57, 7.33, 104.59 ppm): 8 chemical-shift based assignments, quality = 0.296, support = 2.41, residual support = 9.56: QD2 LEU 80 - HN THR 23 3.33 +/- 0.74 64.774% * 43.3421% (0.20 2.96 9.56) = 60.902% kept QD1 LEU 80 - HN THR 23 3.74 +/- 0.54 34.870% * 51.6790% (0.45 1.56 9.56) = 39.092% kept QD1 LEU 73 - HN THR 23 7.93 +/- 0.49 0.286% * 0.7778% (0.53 0.02 0.02) = 0.005% QG2 VAL 41 - HN THR 23 10.86 +/- 0.46 0.044% * 0.9563% (0.65 0.02 0.02) = 0.001% QD2 LEU 98 - HN THR 23 12.51 +/- 0.50 0.019% * 0.6628% (0.45 0.02 0.02) = 0.000% QD2 LEU 63 - HN THR 23 17.91 +/- 0.62 0.002% * 1.4751% (1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HN THR 23 16.19 +/- 0.47 0.004% * 0.7778% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN THR 23 19.70 +/- 0.59 0.001% * 0.3291% (0.22 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1162 (3.23, 9.10, 120.75 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.44, residual support = 33.0: O HB3 HIS 22 - HN HIS 22 2.98 +/- 0.45 99.999% * 99.5715% (0.98 3.44 32.97) = 100.000% kept HD3 ARG+ 54 - HN HIS 22 22.28 +/- 1.41 0.001% * 0.4285% (0.73 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1163 (1.62, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.262, support = 6.55, residual support = 163.9: HG3 ARG+ 54 - HN ARG+ 54 3.57 +/- 0.39 74.008% * 95.0389% (0.26 6.57 164.33) = 99.741% kept QB ALA 57 - HN ARG+ 54 4.46 +/- 0.38 22.299% * 0.7950% (0.72 0.02 0.02) = 0.251% QB ALA 57 - HN ASP- 62 6.12 +/- 0.23 3.193% * 0.1487% (0.14 0.02 0.02) = 0.007% HD2 LYS+ 74 - HN ARG+ 54 11.45 +/- 0.77 0.086% * 0.4664% (0.42 0.02 0.02) = 0.001% HD2 LYS+ 74 - HN ASP- 62 9.42 +/- 1.00 0.299% * 0.0873% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ARG+ 54 14.64 +/- 0.42 0.017% * 0.8329% (0.76 0.02 0.02) = 0.000% HB3 LEU 123 - HN ASP- 62 12.50 +/- 0.66 0.048% * 0.1908% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 54 - HN ASP- 62 13.42 +/- 1.09 0.038% * 0.0541% (0.05 0.02 0.02) = 0.000% HB3 LEU 123 - HN ARG+ 54 22.50 +/- 0.79 0.001% * 1.0196% (0.93 0.02 0.02) = 0.000% QD LYS+ 33 - HN ASP- 62 18.36 +/- 1.49 0.005% * 0.1908% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ASP- 62 17.82 +/- 0.54 0.005% * 0.1559% (0.14 0.02 0.02) = 0.000% QD LYS+ 33 - HN ARG+ 54 24.76 +/- 1.09 0.001% * 1.0196% (0.93 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1165 (3.08, 7.93, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 3.42, residual support = 28.1: O HB2 CYS 21 - HN CYS 21 2.57 +/- 0.26 99.944% * 99.4030% (0.90 3.42 28.09) = 100.000% kept HB2 PHE 45 - HN CYS 21 10.37 +/- 0.30 0.030% * 0.1136% (0.18 0.02 0.02) = 0.000% QE LYS+ 111 - HN ILE 119 10.98 +/- 0.93 0.022% * 0.0633% (0.10 0.02 0.02) = 0.000% HB2 PHE 45 - HN ILE 119 14.86 +/- 0.32 0.003% * 0.0359% (0.06 0.02 0.02) = 0.000% HB2 CYS 21 - HN ILE 119 20.97 +/- 0.43 0.000% * 0.1839% (0.28 0.02 0.02) = 0.000% QE LYS+ 111 - HN CYS 21 21.89 +/- 0.34 0.000% * 0.2003% (0.31 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.01 A, kept. Peak 1166 (2.60, 7.93, 121.01 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 3.34, residual support = 28.1: O HB3 CYS 21 - HN CYS 21 3.56 +/- 0.12 99.926% * 98.9131% (0.53 3.34 28.09) = 100.000% kept HG2 MET 96 - HN CYS 21 14.13 +/- 0.68 0.027% * 0.6836% (0.61 0.02 0.02) = 0.000% HG2 MET 96 - HN ILE 119 13.00 +/- 0.71 0.046% * 0.2160% (0.19 0.02 0.02) = 0.000% HB3 CYS 21 - HN ILE 119 22.14 +/- 0.44 0.002% * 0.1874% (0.17 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1167 (1.84, 7.93, 121.01 ppm): 26 chemical-shift based assignments, quality = 0.263, support = 0.019, residual support = 0.178: HG LEU 123 - HN ILE 119 6.68 +/- 0.59 41.378% * 3.5886% (0.32 0.02 0.28) = 62.299% kept HB3 ASP- 105 - HN ILE 119 6.55 +/- 0.34 45.150% * 1.1101% (0.10 0.02 0.02) = 21.028% kept QB LYS+ 66 - HN ILE 119 9.11 +/- 0.54 6.665% * 2.1815% (0.19 0.02 0.02) = 6.100% kept HB VAL 41 - HN CYS 21 12.40 +/- 0.59 1.005% * 9.1141% (0.80 0.02 0.02) = 3.843% kept QB LYS+ 33 - HN CYS 21 11.50 +/- 0.38 1.527% * 2.5341% (0.22 0.02 0.02) = 1.623% kept HG12 ILE 103 - HN ILE 119 13.74 +/- 0.37 0.528% * 3.3201% (0.29 0.02 0.02) = 0.736% HG12 ILE 103 - HN CYS 21 16.68 +/- 0.47 0.166% * 10.5070% (0.92 0.02 0.02) = 0.732% QB LYS+ 66 - HN CYS 21 16.66 +/- 0.44 0.168% * 6.9036% (0.61 0.02 0.02) = 0.487% HG2 PRO 93 - HN ILE 119 12.60 +/- 0.41 0.902% * 1.2268% (0.11 0.02 0.02) = 0.464% HB3 PRO 52 - HN CYS 21 19.22 +/- 0.48 0.071% * 11.3569% (1.00 0.02 0.02) = 0.340% HG2 PRO 93 - HN CYS 21 16.46 +/- 0.52 0.182% * 3.8825% (0.34 0.02 0.02) = 0.296% HB3 PRO 52 - HN ILE 119 16.42 +/- 0.86 0.188% * 3.5886% (0.32 0.02 0.02) = 0.283% HB VAL 41 - HN ILE 119 15.99 +/- 0.45 0.216% * 2.8799% (0.25 0.02 0.02) = 0.261% HG2 ARG+ 54 - HN CYS 21 17.38 +/- 1.06 0.133% * 3.8825% (0.34 0.02 0.02) = 0.217% HB ILE 103 - HN ILE 119 14.60 +/- 0.34 0.364% * 1.3499% (0.12 0.02 0.02) = 0.206% HB3 GLN 90 - HN CYS 21 16.05 +/- 1.68 0.240% * 1.9934% (0.18 0.02 0.02) = 0.200% HG3 PRO 68 - HN ILE 119 15.92 +/- 1.78 0.282% * 1.4786% (0.13 0.02 0.02) = 0.175% HG LEU 123 - HN CYS 21 22.48 +/- 0.83 0.028% * 11.3569% (1.00 0.02 0.02) = 0.135% HB ILE 103 - HN CYS 21 19.25 +/- 0.54 0.071% * 4.2718% (0.38 0.02 0.02) = 0.126% HG3 PRO 68 - HN CYS 21 20.08 +/- 0.67 0.056% * 4.6793% (0.41 0.02 0.02) = 0.110% HB3 ASP- 105 - HN CYS 21 19.36 +/- 0.59 0.068% * 3.5131% (0.31 0.02 0.02) = 0.100% QB LYS+ 102 - HN ILE 119 14.87 +/- 0.39 0.332% * 0.6299% (0.06 0.02 0.02) = 0.088% HG2 ARG+ 54 - HN ILE 119 17.64 +/- 1.03 0.132% * 1.2268% (0.11 0.02 0.02) = 0.068% QB LYS+ 102 - HN CYS 21 19.38 +/- 0.52 0.067% * 1.9934% (0.18 0.02 0.02) = 0.056% QB LYS+ 33 - HN ILE 119 21.10 +/- 0.67 0.041% * 0.8007% (0.07 0.02 0.02) = 0.014% HB3 GLN 90 - HN ILE 119 21.27 +/- 0.83 0.039% * 0.6299% (0.06 0.02 0.02) = 0.010% Distance limit 3.48 A violated in 20 structures by 2.26 A, eliminated. Peak unassigned. Peak 1168 (1.13, 7.93, 121.01 ppm): 14 chemical-shift based assignments, quality = 0.681, support = 4.62, residual support = 73.3: QB ALA 20 - HN CYS 21 3.51 +/- 0.02 63.139% * 58.0274% (0.80 3.86 16.59) = 75.583% kept HG13 ILE 119 - HN ILE 119 4.00 +/- 0.16 29.316% * 40.3649% (0.31 6.95 248.82) = 24.412% kept QG2 VAL 107 - HN ILE 119 5.17 +/- 0.18 6.303% * 0.0264% (0.07 0.02 0.23) = 0.003% HG2 LYS+ 121 - HN ILE 119 7.29 +/- 0.23 0.803% * 0.0487% (0.13 0.02 1.13) = 0.001% QG1 VAL 24 - HN CYS 21 9.24 +/- 0.43 0.199% * 0.1158% (0.31 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 12.64 +/- 0.41 0.030% * 0.3621% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ILE 119 9.63 +/- 1.19 0.189% * 0.0487% (0.13 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 17.43 +/- 0.43 0.004% * 0.3678% (0.98 0.02 0.02) = 0.000% QG2 VAL 107 - HN CYS 21 14.82 +/- 0.30 0.011% * 0.0835% (0.22 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 17.85 +/- 0.49 0.004% * 0.0949% (0.25 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 21.42 +/- 0.78 0.001% * 0.1144% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 22.86 +/- 0.78 0.001% * 0.1543% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 24.13 +/- 0.98 0.001% * 0.1543% (0.41 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 22.61 +/- 0.88 0.001% * 0.0366% (0.10 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1169 (0.76, 7.93, 121.01 ppm): 16 chemical-shift based assignments, quality = 0.42, support = 1.17, residual support = 0.973: QD2 LEU 73 - HN CYS 21 6.24 +/- 0.71 17.163% * 66.9965% (0.57 1.44 1.37) = 55.038% kept QD1 ILE 19 - HN CYS 21 4.96 +/- 0.43 53.018% * 16.4863% (0.22 0.90 0.52) = 41.838% kept QG2 VAL 18 - HN CYS 21 7.29 +/- 0.60 5.749% * 8.4016% (0.65 0.16 0.02) = 2.312% kept QG2 THR 46 - HN CYS 21 6.46 +/- 0.48 10.735% * 0.8645% (0.53 0.02 0.02) = 0.444% QG1 VAL 43 - HN CYS 21 8.03 +/- 0.45 3.020% * 1.4253% (0.87 0.02 0.02) = 0.206% QD1 ILE 56 - HN ILE 119 6.74 +/- 0.38 8.160% * 0.1602% (0.10 0.02 0.02) = 0.063% QG1 VAL 41 - HN CYS 21 10.68 +/- 0.50 0.533% * 1.6105% (0.98 0.02 0.02) = 0.041% HG LEU 31 - HN CYS 21 10.22 +/- 0.57 0.716% * 1.1931% (0.73 0.02 0.02) = 0.041% QG1 VAL 43 - HN ILE 119 12.30 +/- 0.33 0.217% * 0.4504% (0.27 0.02 0.02) = 0.005% QG2 VAL 18 - HN ILE 119 12.04 +/- 0.55 0.257% * 0.3359% (0.20 0.02 0.02) = 0.004% QG1 VAL 41 - HN ILE 119 13.86 +/- 0.51 0.107% * 0.5089% (0.31 0.02 0.02) = 0.003% QD2 LEU 73 - HN ILE 119 13.46 +/- 1.21 0.152% * 0.2939% (0.18 0.02 0.02) = 0.002% QD1 ILE 56 - HN CYS 21 14.60 +/- 0.35 0.078% * 0.5071% (0.31 0.02 0.02) = 0.002% QG2 THR 46 - HN ILE 119 15.09 +/- 0.54 0.064% * 0.2732% (0.17 0.02 0.02) = 0.001% HG LEU 31 - HN ILE 119 20.98 +/- 1.11 0.009% * 0.3770% (0.23 0.02 0.02) = 0.000% QD1 ILE 19 - HN ILE 119 18.23 +/- 0.48 0.021% * 0.1156% (0.07 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 1 structures by 0.33 A, kept. Peak 1170 (0.57, 7.93, 121.01 ppm): 16 chemical-shift based assignments, quality = 0.272, support = 2.43, residual support = 3.41: QD2 LEU 115 - HN ILE 119 4.10 +/- 0.78 48.397% * 5.8781% (0.07 2.78 4.92) = 32.610% kept QD1 LEU 73 - HN CYS 21 6.13 +/- 0.44 4.054% * 50.4584% (0.53 3.19 1.37) = 23.447% kept QD1 LEU 80 - HN CYS 21 6.02 +/- 1.16 8.327% * 18.7741% (0.45 1.39 2.72) = 17.921% kept QD1 LEU 63 - HN ILE 119 4.87 +/- 0.27 14.171% * 10.2552% (0.17 2.05 4.53) = 16.659% kept QD2 LEU 80 - HN CYS 21 5.83 +/- 0.83 6.341% * 12.3053% (0.20 2.07 2.72) = 8.944% kept QD2 LEU 63 - HN ILE 119 4.91 +/- 0.66 17.847% * 0.1895% (0.32 0.02 4.53) = 0.388% QG2 VAL 41 - HN CYS 21 8.60 +/- 0.35 0.491% * 0.3889% (0.65 0.02 0.02) = 0.022% QD2 LEU 98 - HN CYS 21 10.70 +/- 0.45 0.134% * 0.2695% (0.45 0.02 0.02) = 0.004% QD1 LEU 63 - HN CYS 21 12.14 +/- 0.40 0.060% * 0.3163% (0.53 0.02 0.02) = 0.002% QD2 LEU 63 - HN CYS 21 13.82 +/- 0.56 0.029% * 0.5999% (1.00 0.02 0.02) = 0.002% QD2 LEU 98 - HN ILE 119 11.69 +/- 0.41 0.078% * 0.0852% (0.14 0.02 0.02) = 0.001% QG2 VAL 41 - HN ILE 119 13.33 +/- 0.46 0.034% * 0.1229% (0.20 0.02 0.02) = 0.000% QD2 LEU 115 - HN CYS 21 15.69 +/- 0.54 0.013% * 0.1338% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HN ILE 119 15.07 +/- 0.59 0.016% * 0.0999% (0.17 0.02 0.02) = 0.000% QD1 LEU 80 - HN ILE 119 19.63 +/- 1.16 0.004% * 0.0852% (0.14 0.02 0.02) = 0.000% QD2 LEU 80 - HN ILE 119 19.28 +/- 0.81 0.004% * 0.0376% (0.06 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1172 (8.16, 7.92, 121.27 ppm): 10 chemical-shift based assignments, quality = 0.288, support = 5.25, residual support = 37.0: HN THR 118 - HN ILE 119 2.62 +/- 0.08 95.587% * 51.1001% (0.28 5.36 37.92) = 96.177% kept HN GLN 116 - HN ILE 119 4.44 +/- 0.12 4.138% * 46.8946% (0.53 2.60 14.46) = 3.821% kept HN GLU- 114 - HN ILE 119 7.36 +/- 0.25 0.203% * 0.6492% (0.95 0.02 0.02) = 0.003% HN PHE 60 - HN ILE 119 9.09 +/- 0.26 0.057% * 0.0929% (0.14 0.02 0.02) = 0.000% HN LEU 71 - HN ILE 119 15.46 +/- 0.51 0.002% * 0.6492% (0.95 0.02 0.02) = 0.000% HN LEU 71 - HN CYS 21 13.45 +/- 0.50 0.006% * 0.2051% (0.30 0.02 0.02) = 0.000% HN PHE 60 - HN CYS 21 13.10 +/- 0.52 0.006% * 0.0293% (0.04 0.02 0.02) = 0.000% HN GLU- 114 - HN CYS 21 23.03 +/- 0.33 0.000% * 0.2051% (0.30 0.02 0.02) = 0.000% HN GLN 116 - HN CYS 21 21.61 +/- 0.34 0.000% * 0.1141% (0.17 0.02 0.02) = 0.000% HN THR 118 - HN CYS 21 21.65 +/- 0.31 0.000% * 0.0603% (0.09 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1173 (7.23, 7.92, 121.27 ppm): 8 chemical-shift based assignments, quality = 0.363, support = 2.61, residual support = 12.9: QE PHE 59 - HN ILE 119 3.29 +/- 0.41 91.882% * 27.1442% (0.22 2.82 13.11) = 81.948% kept HN HIS 122 - HN ILE 119 5.11 +/- 0.18 7.764% * 70.7453% (1.00 1.64 12.11) = 18.047% kept HN PHE 59 - HN ILE 119 8.85 +/- 0.15 0.284% * 0.4889% (0.57 0.02 13.11) = 0.005% HH2 TRP 87 - HN CYS 21 13.80 +/- 0.58 0.021% * 0.2723% (0.32 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 119 18.60 +/- 0.59 0.003% * 0.8617% (1.00 0.02 0.02) = 0.000% QE PHE 59 - HN CYS 21 13.27 +/- 1.58 0.035% * 0.0608% (0.07 0.02 0.02) = 0.000% HN PHE 59 - HN CYS 21 15.72 +/- 0.51 0.009% * 0.1545% (0.18 0.02 0.02) = 0.000% HN HIS 122 - HN CYS 21 20.90 +/- 0.54 0.002% * 0.2723% (0.32 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1174 (8.71, 7.93, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.05, residual support = 16.6: HN ALA 20 - HN CYS 21 4.21 +/- 0.04 99.993% * 99.7935% (0.95 3.05 16.59) = 100.000% kept HN ALA 20 - HN ILE 119 20.96 +/- 0.40 0.007% * 0.2065% (0.30 0.02 0.02) = 0.000% Distance limit 4.25 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 = 0.998, support = 5.91, residual support = 48.7: T HN ALA 120 - HN ILE 119 2.76 +/- 0.11 95.852% * 94.3717% (1.00 10.00 5.92 48.84) = 99.769% kept HE21 GLN 116 - HN ILE 119 4.80 +/- 0.52 4.069% * 5.1387% (0.80 1.00 1.36 14.46) = 0.231% HN ALA 57 - HN ILE 119 12.00 +/- 0.69 0.017% * 0.0685% (0.73 1.00 0.02 0.02) = 0.000% HN ALA 124 - HN ILE 119 10.66 +/- 0.36 0.032% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% HE21 GLN 17 - HN CYS 21 12.41 +/- 1.97 0.022% * 0.0052% (0.06 1.00 0.02 0.02) = 0.000% T HN ALA 120 - HN CYS 21 22.20 +/- 0.35 0.000% * 0.2982% (0.32 10.00 0.02 0.02) = 0.000% HN ALA 57 - HN CYS 21 15.21 +/- 0.51 0.004% * 0.0217% (0.23 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HN CYS 21 16.54 +/- 2.57 0.003% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HN ILE 119 22.43 +/- 2.62 0.001% * 0.0187% (0.20 1.00 0.02 0.02) = 0.000% HE21 GLN 17 - HN ILE 119 20.93 +/- 1.15 0.001% * 0.0165% (0.18 1.00 0.02 0.02) = 0.000% HE21 GLN 116 - HN CYS 21 23.09 +/- 1.02 0.000% * 0.0239% (0.25 1.00 0.02 0.02) = 0.000% HN ALA 124 - HN CYS 21 24.12 +/- 1.02 0.000% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1176 (3.87, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.26, residual support = 37.9: HB THR 118 - HN ILE 119 3.31 +/- 0.17 99.921% * 98.0337% (0.98 5.26 37.92) = 100.000% kept HA ILE 89 - HN ILE 119 17.00 +/- 0.47 0.006% * 0.3409% (0.90 0.02 0.02) = 0.000% QB SER 13 - HN CYS 21 15.69 +/- 2.20 0.020% * 0.0872% (0.23 0.02 0.02) = 0.000% HA ILE 89 - HN CYS 21 14.84 +/- 0.76 0.013% * 0.1077% (0.28 0.02 0.02) = 0.000% HB THR 39 - HN ILE 119 18.56 +/- 0.48 0.003% * 0.2905% (0.76 0.02 0.02) = 0.000% HB3 SER 82 - HN CYS 21 14.28 +/- 0.72 0.017% * 0.0494% (0.13 0.02 0.02) = 0.000% HB THR 39 - HN CYS 21 16.02 +/- 0.75 0.008% * 0.0918% (0.24 0.02 0.02) = 0.000% HB3 SER 37 - HN CYS 21 16.55 +/- 0.54 0.007% * 0.1077% (0.28 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 119 21.41 +/- 0.40 0.001% * 0.3409% (0.90 0.02 0.02) = 0.000% HB THR 118 - HN CYS 21 20.25 +/- 0.36 0.002% * 0.1177% (0.31 0.02 0.02) = 0.000% QB SER 13 - HN ILE 119 24.16 +/- 1.37 0.001% * 0.2760% (0.73 0.02 0.02) = 0.000% HB3 SER 82 - HN ILE 119 26.04 +/- 0.33 0.000% * 0.1563% (0.41 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.08 A, kept. Peak 1178 (2.26, 7.92, 121.27 ppm): 20 chemical-shift based assignments, quality = 0.897, support = 7.58, residual support = 248.8: HG12 ILE 119 - HN ILE 119 3.10 +/- 0.23 97.477% * 97.6539% (0.90 7.58 248.82) = 99.999% kept HB2 ASP- 105 - HN ILE 119 6.20 +/- 0.28 1.674% * 0.0389% (0.14 0.02 0.02) = 0.001% HB2 ASP- 44 - HN CYS 21 8.06 +/- 0.48 0.351% * 0.0814% (0.28 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 21 9.10 +/- 0.69 0.178% * 0.0876% (0.30 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ILE 119 12.34 +/- 0.47 0.027% * 0.2576% (0.90 0.02 0.02) = 0.000% HB2 GLU- 29 - HN CYS 21 9.62 +/- 0.82 0.136% * 0.0478% (0.17 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 21 11.43 +/- 1.64 0.070% * 0.0838% (0.29 0.02 0.02) = 0.000% HB3 PHE 72 - HN ILE 119 13.83 +/- 0.77 0.014% * 0.2772% (0.97 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 21 13.26 +/- 2.13 0.027% * 0.0900% (0.31 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 21 12.70 +/- 1.04 0.025% * 0.0727% (0.25 0.02 0.02) = 0.000% QG GLN 90 - HN ILE 119 18.95 +/- 1.38 0.002% * 0.2847% (0.99 0.02 0.02) = 0.000% QG GLU- 15 - HN ILE 119 18.90 +/- 1.14 0.002% * 0.2300% (0.80 0.02 0.02) = 0.000% HG3 MET 92 - HN ILE 119 17.69 +/- 0.49 0.003% * 0.1181% (0.41 0.02 0.02) = 0.000% QG GLU- 14 - HN ILE 119 21.94 +/- 1.28 0.001% * 0.2652% (0.92 0.02 0.02) = 0.000% HG12 ILE 119 - HN CYS 21 17.62 +/- 0.44 0.003% * 0.0814% (0.28 0.02 0.02) = 0.000% QB MET 11 - HN CYS 21 19.35 +/- 2.92 0.004% * 0.0310% (0.11 0.02 0.02) = 0.000% HG3 MET 92 - HN CYS 21 18.56 +/- 1.46 0.003% * 0.0373% (0.13 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ILE 119 26.03 +/- 0.61 0.000% * 0.1511% (0.53 0.02 0.02) = 0.000% QB MET 11 - HN ILE 119 27.76 +/- 2.39 0.000% * 0.0980% (0.34 0.02 0.02) = 0.000% HB2 ASP- 105 - HN CYS 21 19.82 +/- 0.53 0.002% * 0.0123% (0.04 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 1 structures by 0.09 A, kept. Peak 1179 (2.04, 7.92, 121.27 ppm): 24 chemical-shift based assignments, quality = 0.923, support = 7.53, residual support = 248.8: O HB ILE 119 - HN ILE 119 2.05 +/- 0.04 99.879% * 97.4794% (0.92 7.53 248.82) = 100.000% kept HG3 GLN 30 - HN CYS 21 7.25 +/- 0.65 0.060% * 0.0878% (0.31 0.02 0.02) = 0.000% HB2 GLN 30 - HN CYS 21 8.08 +/- 0.53 0.030% * 0.0818% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 119 9.26 +/- 0.56 0.012% * 0.1152% (0.41 0.02 0.02) = 0.000% HB VAL 108 - HN ILE 119 11.63 +/- 0.24 0.003% * 0.2036% (0.73 0.02 0.02) = 0.000% HB2 GLN 17 - HN CYS 21 10.51 +/- 0.31 0.006% * 0.0302% (0.11 0.02 0.02) = 0.000% HB2 PRO 93 - HN ILE 119 13.18 +/- 0.70 0.002% * 0.0956% (0.34 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 119 16.61 +/- 1.08 0.000% * 0.2036% (0.73 0.02 0.02) = 0.000% HB3 GLU- 25 - HN CYS 21 11.39 +/- 0.25 0.003% * 0.0175% (0.06 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ILE 119 17.16 +/- 0.48 0.000% * 0.1814% (0.65 0.02 0.02) = 0.000% QB GLU- 15 - HN CYS 21 13.15 +/- 0.39 0.001% * 0.0302% (0.11 0.02 0.02) = 0.000% HB2 PRO 93 - HN CYS 21 13.79 +/- 0.75 0.001% * 0.0302% (0.11 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ILE 119 19.79 +/- 0.34 0.000% * 0.2705% (0.97 0.02 0.02) = 0.000% HB2 GLN 30 - HN ILE 119 20.55 +/- 0.56 0.000% * 0.2588% (0.92 0.02 0.02) = 0.000% HB2 GLN 17 - HN ILE 119 18.60 +/- 0.57 0.000% * 0.0956% (0.34 0.02 0.02) = 0.000% HG3 GLN 30 - HN ILE 119 22.33 +/- 0.85 0.000% * 0.2779% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - HN ILE 119 18.93 +/- 1.01 0.000% * 0.0956% (0.34 0.02 0.02) = 0.000% HB VAL 108 - HN CYS 21 17.80 +/- 1.12 0.000% * 0.0643% (0.23 0.02 0.02) = 0.000% HB3 PRO 68 - HN CYS 21 18.84 +/- 1.93 0.000% * 0.0643% (0.23 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN CYS 21 18.40 +/- 0.90 0.000% * 0.0573% (0.20 0.02 0.02) = 0.000% HB ILE 119 - HN CYS 21 19.89 +/- 0.39 0.000% * 0.0818% (0.29 0.02 0.02) = 0.000% HB3 GLU- 100 - HN CYS 21 21.46 +/- 0.68 0.000% * 0.0855% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN CYS 21 22.96 +/- 0.39 0.000% * 0.0364% (0.13 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 119 29.26 +/- 0.44 0.000% * 0.0555% (0.20 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 1180 (1.12, 7.92, 121.27 ppm): 14 chemical-shift based assignments, quality = 0.775, support = 5.94, residual support = 184.2: HG13 ILE 119 - HN ILE 119 4.00 +/- 0.16 18.598% * 84.4681% (0.99 6.95 248.82) = 72.908% kept QB ALA 20 - HN CYS 21 3.51 +/- 0.02 39.691% * 9.0824% (0.19 3.86 16.59) = 16.731% kept QG1 VAL 107 - HN ILE 119 3.50 +/- 0.18 40.932% * 5.4528% (0.20 2.25 0.23) = 10.359% kept HG2 LYS+ 121 - HN ILE 119 7.29 +/- 0.23 0.508% * 0.0612% (0.25 0.02 1.13) = 0.001% HD3 LYS+ 112 - HN ILE 119 9.63 +/- 1.19 0.116% * 0.1488% (0.61 0.02 0.02) = 0.001% QG1 VAL 24 - HN CYS 21 9.24 +/- 0.43 0.125% * 0.0377% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 12.64 +/- 0.41 0.019% * 0.0774% (0.32 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 17.85 +/- 0.49 0.002% * 0.1488% (0.61 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 17.43 +/- 0.43 0.003% * 0.0768% (0.31 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 21.42 +/- 0.78 0.001% * 0.2448% (1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HN CYS 21 15.84 +/- 0.31 0.005% * 0.0153% (0.06 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 22.61 +/- 0.88 0.001% * 0.1194% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 22.86 +/- 0.78 0.001% * 0.0470% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 24.13 +/- 0.98 0.000% * 0.0193% (0.08 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1181 (0.99, 7.92, 121.27 ppm): 14 chemical-shift based assignments, quality = 0.421, support = 0.0197, residual support = 5.2: HG3 LYS+ 74 - HN CYS 21 5.22 +/- 0.66 61.321% * 3.7747% (0.23 0.02 9.63) = 48.253% kept HB VAL 75 - HN CYS 21 6.01 +/- 0.31 26.559% * 3.9726% (0.24 0.02 2.49) = 21.995% kept QD1 LEU 67 - HN ILE 119 9.08 +/- 2.23 6.076% * 15.1858% (0.92 0.02 0.02) = 19.234% kept QD2 LEU 40 - HN ILE 119 9.49 +/- 0.41 1.792% * 15.5616% (0.95 0.02 0.02) = 5.814% kept QG2 ILE 103 - HN ILE 119 10.39 +/- 0.39 1.033% * 13.7407% (0.84 0.02 0.02) = 2.958% kept QD2 LEU 71 - HN CYS 21 9.48 +/- 0.59 1.877% * 1.2962% (0.08 0.02 0.02) = 0.507% QD1 LEU 67 - HN CYS 21 12.93 +/- 1.70 0.341% * 4.7985% (0.29 0.02 0.02) = 0.341% QD2 LEU 40 - HN CYS 21 13.53 +/- 0.69 0.225% * 4.9173% (0.30 0.02 0.02) = 0.231% QD1 ILE 103 - HN ILE 119 12.35 +/- 0.75 0.362% * 2.8810% (0.18 0.02 0.02) = 0.218% HG3 LYS+ 74 - HN ILE 119 16.76 +/- 1.03 0.073% * 11.9456% (0.73 0.02 0.02) = 0.183% HB VAL 75 - HN ILE 119 17.96 +/- 0.69 0.038% * 12.5720% (0.76 0.02 0.02) = 0.100% QD2 LEU 71 - HN ILE 119 15.63 +/- 0.53 0.092% * 4.1020% (0.25 0.02 0.02) = 0.078% QG2 ILE 103 - HN CYS 21 16.25 +/- 0.33 0.068% * 4.3419% (0.26 0.02 0.02) = 0.062% QD1 ILE 103 - HN CYS 21 14.36 +/- 0.50 0.143% * 0.9104% (0.06 0.02 0.02) = 0.027% Distance limit 3.41 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 = 6.45, residual support = 37.9: QG2 THR 118 - HN ILE 119 2.52 +/- 0.27 99.998% * 99.9022% (0.57 6.45 37.92) = 100.000% kept QG2 THR 118 - HN CYS 21 15.23 +/- 0.31 0.002% * 0.0978% (0.18 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1183 (1.46, 7.92, 121.27 ppm): 20 chemical-shift based assignments, quality = 0.808, support = 3.41, residual support = 44.3: QB ALA 120 - HN ILE 119 4.24 +/- 0.12 65.919% * 62.9282% (0.80 3.71 48.84) = 89.780% kept HB3 LEU 115 - HN ILE 119 5.33 +/- 0.37 17.851% * 15.5831% (0.95 0.78 4.92) = 6.021% kept HG LEU 115 - HN ILE 119 5.78 +/- 0.71 12.918% * 14.2653% (0.80 0.84 4.92) = 3.988% kept HG LEU 73 - HN CYS 21 7.73 +/- 0.54 2.028% * 4.6731% (0.15 1.43 1.37) = 0.205% HG LEU 67 - HN ILE 119 12.04 +/- 2.08 0.200% * 0.4198% (0.99 0.02 0.02) = 0.002% QG LYS+ 66 - HN ILE 119 9.34 +/- 0.61 0.618% * 0.1307% (0.31 0.02 0.02) = 0.002% HG LEU 40 - HN ILE 119 12.05 +/- 0.34 0.125% * 0.4007% (0.95 0.02 0.02) = 0.001% HB3 LEU 40 - HN ILE 119 13.44 +/- 0.35 0.065% * 0.2398% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 119 12.32 +/- 0.72 0.118% * 0.0742% (0.18 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 16.49 +/- 0.50 0.019% * 0.2062% (0.49 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 16.08 +/- 1.40 0.026% * 0.1266% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 18.32 +/- 1.20 0.011% * 0.2569% (0.61 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 16.99 +/- 1.51 0.019% * 0.1327% (0.31 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 17.74 +/- 0.38 0.012% * 0.1266% (0.30 0.02 0.02) = 0.000% HB3 LEU 40 - HN CYS 21 17.38 +/- 0.83 0.015% * 0.0758% (0.18 0.02 0.02) = 0.000% HG LEU 115 - HN CYS 21 19.96 +/- 0.88 0.006% * 0.1072% (0.25 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 17.13 +/- 0.75 0.016% * 0.0413% (0.10 0.02 0.02) = 0.000% HB3 LEU 67 - HN CYS 21 15.95 +/- 1.02 0.026% * 0.0234% (0.06 0.02 0.02) = 0.000% QB ALA 120 - HN CYS 21 20.55 +/- 0.30 0.005% * 0.1072% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 22.04 +/- 0.77 0.003% * 0.0812% (0.19 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.18 A, kept. Peak 1184 (0.13, 7.93, 121.01 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 1.74, residual support = 2.49: QG2 VAL 75 - HN CYS 21 3.86 +/- 0.34 98.224% * 98.2386% (1.00 1.74 2.49) = 99.992% kept QG2 VAL 42 - HN ILE 119 7.97 +/- 0.64 1.529% * 0.3375% (0.30 0.02 0.02) = 0.005% QG2 VAL 42 - HN CYS 21 11.08 +/- 1.11 0.225% * 1.0680% (0.95 0.02 0.02) = 0.002% QG2 VAL 75 - HN ILE 119 15.98 +/- 0.37 0.022% * 0.3559% (0.32 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.01 A, kept. Peak 1185 (1.15, 8.71, 131.46 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 3.74, residual support = 15.2: O QB ALA 20 - HN ALA 20 2.27 +/- 0.06 99.997% * 98.1183% (0.84 3.74 15.24) = 100.000% kept QG2 VAL 107 - HN ALA 20 16.36 +/- 0.36 0.001% * 0.5639% (0.90 0.02 0.02) = 0.000% HB3 LEU 31 - HN ALA 20 14.10 +/- 0.43 0.002% * 0.1941% (0.31 0.02 0.02) = 0.000% HG13 ILE 119 - HN ALA 20 17.63 +/- 0.46 0.000% * 0.2145% (0.34 0.02 0.02) = 0.000% HG13 ILE 103 - HN ALA 20 19.09 +/- 0.39 0.000% * 0.2819% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN ALA 20 24.74 +/- 1.09 0.000% * 0.6274% (1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1186 (0.69, 8.71, 131.46 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.69, residual support = 25.5: QG2 ILE 19 - HN ALA 20 2.80 +/- 0.26 99.994% * 99.7552% (0.99 3.69 25.51) = 100.000% kept QD1 LEU 98 - HN ALA 20 14.44 +/- 0.35 0.006% * 0.2448% (0.45 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1187 (2.00, 8.93, 131.32 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 5.78, residual support = 170.0: O HB ILE 19 - HN ILE 19 2.13 +/- 0.09 99.731% * 97.9712% (0.97 5.78 169.98) = 99.999% kept HB2 GLN 17 - HN ILE 19 5.93 +/- 0.38 0.235% * 0.2549% (0.73 0.02 0.02) = 0.001% QB GLU- 15 - HN ILE 19 8.48 +/- 0.49 0.027% * 0.2549% (0.73 0.02 0.02) = 0.000% HG2 PRO 68 - HN ILE 19 13.73 +/- 0.80 0.002% * 0.3241% (0.92 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 19 12.74 +/- 1.90 0.003% * 0.1198% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 19 15.57 +/- 0.51 0.001% * 0.3149% (0.90 0.02 0.02) = 0.000% QB GLU- 114 - HN ILE 19 18.64 +/- 0.54 0.000% * 0.3480% (0.99 0.02 0.02) = 0.000% HG3 PRO 58 - HN ILE 19 16.03 +/- 0.67 0.001% * 0.0976% (0.28 0.02 0.02) = 0.000% HB2 LEU 115 - HN ILE 19 17.36 +/- 0.58 0.000% * 0.0875% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 19 21.98 +/- 0.37 0.000% * 0.2271% (0.65 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1188 (1.43, 8.93, 131.32 ppm): 14 chemical-shift based assignments, quality = 0.718, support = 5.85, residual support = 161.1: HG12 ILE 19 - HN ILE 19 3.93 +/- 0.35 64.760% * 77.8210% (0.73 6.11 169.98) = 94.618% kept HG LEU 73 - HN ILE 19 5.48 +/- 0.65 12.186% * 15.0578% (0.80 1.07 4.28) = 3.445% kept HB3 LYS+ 74 - HN ILE 19 4.88 +/- 0.45 21.336% * 4.8115% (0.18 1.57 8.58) = 1.927% kept QB ALA 61 - HN ILE 19 8.18 +/- 0.70 0.884% * 0.3387% (0.97 0.02 0.02) = 0.006% HB3 LEU 67 - HN ILE 19 10.11 +/- 1.13 0.289% * 0.3510% (1.00 0.02 0.02) = 0.002% QG LYS+ 66 - HN ILE 19 12.40 +/- 0.65 0.068% * 0.3320% (0.95 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 19 12.62 +/- 0.85 0.065% * 0.2932% (0.84 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 19 11.18 +/- 1.78 0.225% * 0.0781% (0.22 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 19 11.84 +/- 1.45 0.112% * 0.1083% (0.31 0.02 0.02) = 0.000% QB ALA 110 - HN ILE 19 15.59 +/- 0.57 0.017% * 0.2810% (0.80 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 19 13.89 +/- 0.79 0.035% * 0.1083% (0.31 0.02 0.02) = 0.000% HB3 LEU 115 - HN ILE 19 15.77 +/- 0.44 0.015% * 0.1083% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 19 19.96 +/- 0.91 0.004% * 0.2411% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ILE 19 20.14 +/- 1.91 0.004% * 0.0695% (0.20 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.06 A, kept. Peak 1189 (1.24, 8.93, 131.32 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.78, residual support = 169.9: HG13 ILE 19 - HN ILE 19 3.77 +/- 0.23 89.666% * 97.9564% (0.97 5.78 169.98) = 99.963% kept HG LEU 71 - HN ILE 19 6.69 +/- 1.04 5.108% * 0.3440% (0.98 0.02 0.02) = 0.020% HG2 LYS+ 74 - HN ILE 19 6.79 +/- 0.79 4.003% * 0.3479% (0.99 0.02 8.58) = 0.016% QG2 THR 39 - HN ILE 19 10.08 +/- 0.68 0.272% * 0.2411% (0.69 0.02 0.02) = 0.001% QB ALA 34 - HN ILE 19 8.44 +/- 0.44 0.768% * 0.0475% (0.14 0.02 0.02) = 0.000% QG2 ILE 56 - HN ILE 19 11.35 +/- 0.52 0.132% * 0.0875% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 19 15.92 +/- 1.25 0.017% * 0.3502% (1.00 0.02 0.02) = 0.000% QB ALA 91 - HN ILE 19 17.73 +/- 0.52 0.009% * 0.2411% (0.69 0.02 0.02) = 0.000% HG12 ILE 89 - HN ILE 19 16.22 +/- 0.32 0.015% * 0.1317% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 19 17.98 +/- 0.63 0.008% * 0.1443% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 19 22.26 +/- 0.40 0.002% * 0.1083% (0.31 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.10 A, kept. Peak 1190 (0.84, 8.93, 131.32 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 4.83, residual support = 22.8: QG1 VAL 18 - HN ILE 19 2.47 +/- 0.31 97.586% * 96.3796% (0.34 4.83 22.81) = 99.980% kept QD1 LEU 71 - HN ILE 19 6.25 +/- 1.37 2.368% * 0.8033% (0.69 0.02 0.02) = 0.020% QG1 VAL 70 - HN ILE 19 9.47 +/- 0.95 0.037% * 0.5243% (0.45 0.02 0.02) = 0.000% QD1 LEU 123 - HN ILE 19 13.45 +/- 0.60 0.005% * 0.8033% (0.69 0.02 0.02) = 0.000% QD2 LEU 123 - HN ILE 19 14.99 +/- 0.63 0.003% * 0.3609% (0.31 0.02 0.02) = 0.000% HB3 LEU 104 - HN ILE 19 17.82 +/- 0.51 0.001% * 1.1286% (0.97 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1191 (0.75, 8.93, 131.32 ppm): 8 chemical-shift based assignments, quality = 0.841, support = 4.78, residual support = 53.2: QG2 VAL 18 - HN ILE 19 3.90 +/- 0.25 40.125% * 57.2949% (0.97 4.84 22.81) = 73.393% kept QD1 ILE 19 - HN ILE 19 4.42 +/- 0.07 17.695% * 37.7359% (0.57 5.43 169.98) = 21.317% kept QD2 LEU 73 - HN ILE 19 4.00 +/- 0.71 40.307% * 4.1005% (0.22 1.50 4.28) = 5.276% kept QG1 VAL 43 - HN ILE 19 7.47 +/- 0.44 0.912% * 0.2434% (0.99 0.02 0.02) = 0.007% QG1 VAL 41 - HN ILE 19 8.15 +/- 0.81 0.611% * 0.2202% (0.90 0.02 0.02) = 0.004% QG2 THR 46 - HN ILE 19 9.11 +/- 0.65 0.266% * 0.2202% (0.90 0.02 0.02) = 0.002% HG LEU 31 - HN ILE 19 11.10 +/- 0.52 0.075% * 0.0838% (0.34 0.02 0.02) = 0.000% QD2 LEU 104 - HN ILE 19 15.38 +/- 0.73 0.010% * 0.1010% (0.41 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.08 A, kept. Peak 1192 (1.43, 8.71, 131.46 ppm): 14 chemical-shift based assignments, quality = 0.7, support = 4.26, residual support = 24.7: HG12 ILE 19 - HN ALA 20 4.39 +/- 0.61 60.043% * 88.7596% (0.73 4.40 25.51) = 95.238% kept HB3 LYS+ 74 - HN ALA 20 4.79 +/- 0.39 37.167% * 7.1353% (0.18 1.47 8.20) = 4.739% kept HG LEU 73 - HN ALA 20 8.35 +/- 0.60 1.705% * 0.4453% (0.80 0.02 0.02) = 0.014% QB ALA 61 - HN ALA 20 10.02 +/- 0.60 0.545% * 0.5367% (0.97 0.02 0.02) = 0.005% HG LEU 80 - HN ALA 20 11.25 +/- 0.65 0.251% * 0.4645% (0.84 0.02 0.02) = 0.002% HB3 LEU 67 - HN ALA 20 14.50 +/- 1.09 0.051% * 0.5562% (1.00 0.02 0.02) = 0.001% HB2 LEU 80 - HN ALA 20 12.92 +/- 0.76 0.101% * 0.1717% (0.31 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 20 15.82 +/- 0.73 0.031% * 0.5261% (0.95 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 20 17.11 +/- 0.47 0.019% * 0.4453% (0.80 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 20 15.42 +/- 1.94 0.043% * 0.1238% (0.22 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 20 16.12 +/- 1.42 0.030% * 0.1717% (0.31 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 20 18.99 +/- 0.47 0.010% * 0.1717% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 20 23.33 +/- 0.81 0.003% * 0.3820% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 20 24.37 +/- 1.90 0.002% * 0.1101% (0.20 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.01 A, kept. Peak 1193 (1.43, 7.93, 121.01 ppm): 28 chemical-shift based assignments, quality = 0.218, support = 2.6, residual support = 8.88: HB3 LYS+ 74 - HN CYS 21 3.41 +/- 0.47 84.982% * 12.3155% (0.18 2.66 9.63) = 90.837% kept HG12 ILE 19 - HN CYS 21 7.11 +/- 0.18 1.177% * 50.5294% (0.73 2.63 0.52) = 5.164% kept HG LEU 73 - HN CYS 21 7.73 +/- 0.54 0.943% * 30.3436% (0.80 1.43 1.37) = 2.483% kept HB3 LEU 115 - HN ILE 119 5.33 +/- 0.37 8.291% * 2.0038% (0.10 0.78 4.92) = 1.442% kept HG LEU 80 - HN CYS 21 7.31 +/- 0.67 1.261% * 0.4413% (0.84 0.02 2.72) = 0.048% HD3 LYS+ 121 - HN ILE 119 6.55 +/- 0.47 2.106% * 0.0330% (0.06 0.02 1.13) = 0.006% QB ALA 61 - HN CYS 21 10.80 +/- 0.59 0.116% * 0.5099% (0.97 0.02 0.02) = 0.005% HB2 LEU 80 - HN CYS 21 8.88 +/- 0.80 0.346% * 0.1631% (0.31 0.02 2.72) = 0.005% QG LYS+ 66 - HN ILE 119 9.34 +/- 0.61 0.285% * 0.1579% (0.30 0.02 0.02) = 0.004% QB ALA 110 - HN ILE 119 10.46 +/- 0.40 0.122% * 0.1337% (0.25 0.02 0.02) = 0.001% QB ALA 61 - HN ILE 119 10.93 +/- 0.21 0.090% * 0.1611% (0.30 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 119 12.32 +/- 0.72 0.054% * 0.1669% (0.32 0.02 0.02) = 0.001% QB ALA 110 - HN CYS 21 15.25 +/- 0.41 0.013% * 0.4230% (0.80 0.02 0.02) = 0.000% HB3 LEU 67 - HN CYS 21 15.95 +/- 1.02 0.009% * 0.5283% (1.00 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 119 12.04 +/- 2.08 0.098% * 0.0372% (0.07 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 17.13 +/- 0.75 0.006% * 0.4998% (0.95 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 119 12.05 +/- 0.34 0.054% * 0.0515% (0.10 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 16.08 +/- 1.40 0.009% * 0.1631% (0.31 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 16.49 +/- 0.50 0.008% * 0.1337% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 17.74 +/- 0.38 0.005% * 0.1631% (0.31 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 16.99 +/- 1.51 0.007% * 0.1176% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 18.32 +/- 1.20 0.005% * 0.1147% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 22.04 +/- 0.77 0.001% * 0.3629% (0.69 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 119 20.30 +/- 0.74 0.003% * 0.1212% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 119 17.50 +/- 0.61 0.006% * 0.0292% (0.06 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 119 22.87 +/- 1.01 0.001% * 0.1394% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN CYS 21 23.41 +/- 1.84 0.001% * 0.1046% (0.20 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 119 22.76 +/- 0.72 0.001% * 0.0515% (0.10 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.01 A, kept. Peak 1194 (2.19, 7.45, 112.50 ppm): 7 chemical-shift based assignments, quality = 0.485, support = 3.17, residual support = 83.9: O QG GLN 17 - HE21 GLN 17 2.17 +/- 0.08 99.996% * 97.5016% (0.48 3.17 83.87) = 100.000% kept HB VAL 70 - HE21 GLN 17 12.86 +/- 1.17 0.003% * 0.5434% (0.43 0.02 0.02) = 0.000% HB2 GLU- 25 - HE21 GLN 17 20.84 +/- 2.51 0.000% * 0.7175% (0.57 0.02 0.02) = 0.000% HG3 GLU- 29 - HE21 GLN 17 18.56 +/- 2.75 0.000% * 0.2491% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 38 - HE21 GLN 17 21.63 +/- 2.09 0.000% * 0.6506% (0.51 0.02 0.02) = 0.000% HB2 MET 96 - HE21 GLN 17 18.92 +/- 1.36 0.000% * 0.1995% (0.16 0.02 0.02) = 0.000% HB2 GLN 90 - HE21 GLN 17 27.09 +/- 2.49 0.000% * 0.1382% (0.11 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1195 (8.26, 7.69, 115.83 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 5.64, residual support = 51.1: T HN VAL 18 - HN GLN 17 4.42 +/- 0.03 99.450% * 99.9055% (0.73 10.00 5.64 51.09) = 99.999% kept HN SER 13 - HN GLN 17 10.64 +/- 0.57 0.550% * 0.0945% (0.69 1.00 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 0 structures by 0.32 A, kept. Peak 1196 (7.68, 8.27, 122.56 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 5.64, residual support = 51.1: T HN GLN 17 - HN VAL 18 4.42 +/- 0.03 99.813% * 99.7850% (0.89 10.00 5.64 51.09) = 100.000% kept HD21 ASN 69 - HN VAL 18 12.90 +/- 0.85 0.178% * 0.1079% (0.96 1.00 0.02 0.02) = 0.000% HN TRP 87 - HN VAL 18 20.77 +/- 0.55 0.009% * 0.1071% (0.96 1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.16 A, kept. Peak 1197 (8.46, 8.93, 131.32 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 3.25, residual support = 8.58: T HN LYS+ 74 - HN ILE 19 4.00 +/- 0.39 99.758% * 99.4791% (0.41 10.00 3.25 8.58) = 100.000% kept HN THR 46 - HN ILE 19 11.23 +/- 0.54 0.212% * 0.2021% (0.84 1.00 0.02 0.02) = 0.000% HN MET 92 - HN ILE 19 19.60 +/- 0.55 0.008% * 0.2335% (0.97 1.00 0.02 0.02) = 0.000% HN MET 11 - HN ILE 19 19.34 +/- 2.37 0.019% * 0.0373% (0.15 1.00 0.02 0.02) = 0.000% HN ASP- 113 - HN ILE 19 22.28 +/- 0.40 0.004% * 0.0479% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.05 A, kept. Peak 1198 (8.11, 9.21, 123.27 ppm): 4 chemical-shift based assignments, quality = 0.817, support = 2.81, residual support = 3.31: HN THR 26 - HN VAL 24 4.38 +/- 0.10 65.872% * 86.0099% (0.87 2.88 2.64) = 92.418% kept HN LEU 80 - HN VAL 24 5.00 +/- 0.63 34.083% * 13.6382% (0.20 2.00 11.52) = 7.582% kept HN ALA 34 - HN VAL 24 15.18 +/- 0.22 0.038% * 0.0933% (0.14 0.02 0.02) = 0.000% HN CYS 53 - HN VAL 24 20.52 +/- 0.68 0.006% * 0.2586% (0.38 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1199 (7.33, 9.21, 123.27 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 4.38, residual support = 25.0: HN THR 23 - HN VAL 24 4.33 +/- 0.04 96.798% * 98.2425% (0.98 4.38 24.99) = 99.992% kept HE3 TRP 27 - HN VAL 24 8.47 +/- 0.10 1.736% * 0.3497% (0.76 0.02 25.72) = 0.006% HD2 HIS 22 - HN VAL 24 8.79 +/- 0.26 1.413% * 0.1019% (0.22 0.02 0.02) = 0.002% QE PHE 95 - HN VAL 24 17.12 +/- 0.64 0.026% * 0.4535% (0.99 0.02 0.02) = 0.000% HD1 TRP 49 - HN VAL 24 17.82 +/- 0.67 0.021% * 0.1561% (0.34 0.02 0.02) = 0.000% QD PHE 55 - HN VAL 24 23.80 +/- 0.83 0.004% * 0.3822% (0.84 0.02 0.02) = 0.000% HN LEU 67 - HN VAL 24 24.47 +/- 0.34 0.003% * 0.3143% (0.69 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.01 A, kept. Peak 1200 (10.58, 10.20, 129.00 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.75, residual support = 6.25: HE1 TRP 87 - HE1 TRP 27 3.44 +/- 0.36 100.000% *100.0000% (0.53 0.75 6.25) = 100.000% kept Distance limit 3.89 A violated in 0 structures by 0.01 A, kept. Peak 1202 (8.08, 8.36, 120.50 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 4.01, residual support = 18.6: T HN ALA 34 - HN ASN 35 2.69 +/- 0.03 96.296% * 98.9220% (0.98 10.00 4.01 18.62) = 99.998% kept HN GLN 32 - HN ASN 35 4.63 +/- 0.05 3.702% * 0.0531% (0.53 1.00 0.02 6.87) = 0.002% T HN LEU 80 - HN ASN 35 18.82 +/- 0.49 0.001% * 0.9316% (0.92 10.00 0.02 0.02) = 0.000% HN SER 85 - HN ASN 35 19.87 +/- 0.55 0.001% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% HN CYS 53 - HN ASN 35 26.88 +/- 0.54 0.000% * 0.0733% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1203 (7.91, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.97, residual support = 19.3: T HN SER 37 - HN GLU- 36 2.43 +/- 0.10 99.999% * 99.7690% (0.98 10.00 3.97 19.30) = 100.000% kept HN CYS 21 - HN GLU- 36 16.61 +/- 0.39 0.001% * 0.0418% (0.41 1.00 0.02 0.02) = 0.000% HN ILE 89 - HN GLU- 36 21.89 +/- 0.50 0.000% * 0.1009% (0.99 1.00 0.02 0.02) = 0.000% HN ILE 119 - HN GLU- 36 23.97 +/- 0.42 0.000% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1204 (7.88, 7.75, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.88, residual support = 16.2: T HN LYS+ 38 - HN THR 39 2.76 +/- 0.04 99.964% * 99.8693% (1.00 10.00 4.88 16.20) = 100.000% kept HN LEU 31 - HN THR 39 10.42 +/- 0.28 0.035% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% HN ASP- 62 - HN THR 39 19.66 +/- 0.45 0.001% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN THR 39 28.22 +/- 0.42 0.000% * 0.0688% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1205 (9.33, 9.16, 125.94 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 4.0, residual support = 16.4: HN MET 96 - HN VAL 43 3.26 +/- 0.17 99.645% * 99.8546% (0.76 4.00 16.41) = 99.999% kept HN PHE 72 - HN VAL 43 8.39 +/- 0.17 0.355% * 0.1454% (0.22 0.02 0.02) = 0.001% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1206 (8.97, 8.78, 123.55 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 3.85, residual support = 6.63: HN LEU 73 - HN ASP- 44 3.77 +/- 0.23 96.472% * 69.3066% (0.38 3.88 6.73) = 98.487% kept HN VAL 42 - HN ASP- 44 6.61 +/- 0.24 3.451% * 29.7448% (0.38 1.67 0.02) = 1.512% kept HN LYS+ 106 - HN ASP- 44 12.48 +/- 0.35 0.077% * 0.9486% (1.00 0.02 0.02) = 0.001% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1207 (8.97, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 5.31, residual support = 32.5: HN VAL 42 - HN VAL 43 4.46 +/- 0.06 60.599% * 72.1480% (0.38 6.04 38.34) = 80.567% kept HN LEU 73 - HN VAL 43 4.83 +/- 0.26 38.730% * 27.2171% (0.38 2.28 8.33) = 19.425% kept HN LYS+ 106 - HN VAL 43 9.46 +/- 0.25 0.671% * 0.6350% (1.00 0.02 0.02) = 0.008% Distance limit 4.09 A violated in 0 structures by 0.03 A, kept. Peak 1208 (7.58, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.83, support = 0.02, residual support = 0.02: HN LEU 63 - HN ASP- 44 10.36 +/- 0.61 45.867% * 15.3753% (0.65 0.02 0.02) = 37.197% kept HN ALA 84 - HN ASP- 44 11.22 +/- 0.37 28.751% * 23.7147% (1.00 0.02 0.02) = 35.963% kept HN ILE 56 - HN ASP- 44 12.41 +/- 0.48 15.298% * 18.1638% (0.76 0.02 0.02) = 14.656% kept HN LYS+ 111 - HN ASP- 44 13.71 +/- 0.33 8.342% * 23.7147% (1.00 0.02 0.02) = 10.434% kept HE21 GLN 32 - HN ASP- 44 17.97 +/- 0.91 1.743% * 19.0315% (0.80 0.02 0.02) = 1.750% kept Distance limit 4.07 A violated in 20 structures by 4.98 A, eliminated. Peak unassigned. Peak 1209 (7.26, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.558, support = 0.0198, residual support = 0.473: QD PHE 60 - HN ASP- 44 4.83 +/- 0.73 83.120% * 13.9289% (0.41 0.02 0.67) = 69.207% kept QE PHE 59 - HN ASP- 44 7.14 +/- 1.80 15.832% * 31.2761% (0.92 0.02 0.02) = 29.599% kept HN PHE 59 - HN ASP- 44 11.15 +/- 0.66 0.584% * 19.1819% (0.57 0.02 0.02) = 0.670% HN LYS+ 66 - HN ASP- 44 12.98 +/- 0.45 0.252% * 30.3855% (0.90 0.02 0.02) = 0.458% HN LYS+ 81 - HN ASP- 44 13.55 +/- 0.35 0.212% * 5.2277% (0.15 0.02 0.02) = 0.066% Distance limit 4.36 A violated in 9 structures by 0.45 A, eliminated. Peak unassigned. Peak 1210 (7.68, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.661, support = 0.02, residual support = 0.02: HN GLN 17 - HN ASP- 62 11.16 +/- 0.39 79.476% * 29.1578% (0.63 0.02 0.02) = 75.872% kept HD21 ASN 69 - HN ASP- 62 14.48 +/- 1.24 18.714% * 36.0114% (0.77 0.02 0.02) = 22.065% kept HN TRP 87 - HN ASP- 62 21.01 +/- 0.38 1.810% * 34.8308% (0.75 0.02 0.02) = 2.064% kept Distance limit 3.29 A violated in 20 structures by 7.44 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 2.50 +/- 0.06 99.957% * 98.0197% (0.32 10.00 5.86 42.52) = 100.000% kept T HN ILE 56 - HN ASP- 62 9.42 +/- 0.50 0.037% * 1.2712% (0.42 10.00 0.02 0.02) = 0.000% HN LYS+ 111 - HN ASP- 62 13.00 +/- 0.54 0.005% * 0.2265% (0.75 1.00 0.02 0.02) = 0.000% HN ALA 84 - HN ASP- 62 21.42 +/- 0.38 0.000% * 0.2265% (0.75 1.00 0.02 0.02) = 0.000% HE21 GLN 32 - HN ASP- 62 26.63 +/- 0.98 0.000% * 0.2560% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1212 (8.75, 8.95, 120.59 ppm): 2 chemical-shift based assignments, quality = 0.925, support = 0.02, residual support = 0.02: HN PHE 45 - HN LEU 73 8.09 +/- 0.25 97.823% * 48.0011% (0.92 0.02 0.02) = 97.646% kept HN ALA 110 - HN LEU 73 15.30 +/- 0.32 2.177% * 51.9989% (1.00 0.02 0.02) = 2.354% kept Distance limit 3.84 A violated in 20 structures by 4.21 A, eliminated. Peak unassigned. Peak 1213 (8.51, 9.10, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.447, support = 3.77, residual support = 18.6: HN VAL 75 - HN ASP- 76 4.38 +/- 0.09 68.746% * 42.7503% (0.28 4.63 26.77) = 62.362% kept HN ASP- 78 - HN ASP- 76 5.01 +/- 0.22 31.245% * 56.7675% (0.73 2.36 5.11) = 37.638% kept HN LYS+ 112 - HN ASP- 76 20.86 +/- 0.35 0.006% * 0.2976% (0.45 0.02 0.02) = 0.000% HN MET 11 - HN ASP- 76 27.19 +/- 3.94 0.003% * 0.1846% (0.28 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1214 (7.57, 8.49, 124.18 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 5.44, residual support = 26.9: T HN LYS+ 111 - HN LYS+ 112 4.23 +/- 0.09 97.040% * 99.6886% (0.87 10.00 5.44 26.94) = 99.998% kept HN ILE 56 - HN LYS+ 112 7.66 +/- 0.32 2.857% * 0.0559% (0.49 1.00 0.02 8.57) = 0.002% HN LEU 63 - HN LYS+ 112 13.42 +/- 0.52 0.098% * 0.0431% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 84 - HN LYS+ 112 22.13 +/- 0.50 0.005% * 0.0997% (0.87 1.00 0.02 0.02) = 0.000% HE21 GLN 32 - HN LYS+ 112 34.07 +/- 0.99 0.000% * 0.1126% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1215 (7.30, 8.17, 116.99 ppm): 5 chemical-shift based assignments, quality = 0.346, support = 0.02, residual support = 0.02: QD PHE 55 - HN GLN 116 7.05 +/- 0.31 89.089% * 11.5373% (0.28 0.02 0.02) = 79.893% kept QD PHE 60 - HN GLN 116 10.59 +/- 0.96 8.978% * 26.8436% (0.65 0.02 0.02) = 18.732% kept HN LYS+ 66 - HN GLN 116 13.65 +/- 0.50 1.787% * 8.2119% (0.20 0.02 0.02) = 1.141% kept HE3 TRP 27 - HN GLN 116 21.68 +/- 0.29 0.108% * 14.1544% (0.34 0.02 0.02) = 0.119% HN LYS+ 81 - HN GLN 116 25.81 +/- 0.48 0.038% * 39.2529% (0.95 0.02 0.02) = 0.116% Distance limit 4.14 A violated in 20 structures by 2.77 A, eliminated. Peak unassigned. Peak 1216 (3.69, 7.43, 118.69 ppm): 7 chemical-shift based assignments, quality = 0.78, support = 4.95, residual support = 41.2: O HA ILE 119 - HN ALA 120 3.61 +/- 0.02 76.593% * 61.2650% (0.80 5.16 48.84) = 84.081% kept HA THR 118 - HN ALA 120 4.44 +/- 0.29 23.335% * 38.0704% (0.67 3.83 0.62) = 15.918% kept HD3 PRO 58 - HN ALA 120 12.27 +/- 0.38 0.052% * 0.0542% (0.18 0.02 0.02) = 0.000% HA2 GLY 109 - HN ALA 120 14.93 +/- 0.26 0.016% * 0.1126% (0.38 0.02 0.02) = 0.000% HA ALA 84 - HN ALA 120 21.84 +/- 0.37 0.002% * 0.1661% (0.56 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 120 21.71 +/- 0.32 0.002% * 0.1126% (0.38 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 120 25.36 +/- 0.46 0.001% * 0.2193% (0.74 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1217 (4.24, 7.43, 118.69 ppm): 5 chemical-shift based assignments, quality = 0.921, support = 1.02, residual support = 6.97: HA SER 117 - HN ALA 120 3.70 +/- 0.16 99.848% * 96.4581% (0.92 1.02 6.97) = 99.999% kept HA ASP- 62 - HN ALA 120 11.55 +/- 0.63 0.117% * 0.9930% (0.49 0.02 0.02) = 0.001% HA ALA 57 - HN ALA 120 14.27 +/- 0.36 0.032% * 0.7759% (0.38 0.02 0.02) = 0.000% HB THR 26 - HN ALA 120 28.10 +/- 0.33 0.001% * 1.4424% (0.71 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 120 22.36 +/- 0.52 0.002% * 0.3305% (0.16 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.01 A, kept. Peak 1218 (2.48, 7.41, 111.00 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 3.76, residual support = 113.6: O HG3 GLN 116 - HE21 GLN 116 3.52 +/- 0.13 99.989% * 99.0499% (0.69 3.76 113.56) = 100.000% kept HG3 MET 96 - HE21 GLN 116 16.95 +/- 0.70 0.009% * 0.1705% (0.22 0.02 0.02) = 0.000% HB3 TRP 87 - HE21 GLN 116 20.62 +/- 0.42 0.003% * 0.4646% (0.61 0.02 0.02) = 0.000% HG2 GLU- 36 - HE21 GLN 116 29.22 +/- 1.51 0.000% * 0.3149% (0.41 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1219 (1.45, 7.41, 111.00 ppm): 13 chemical-shift based assignments, quality = 0.464, support = 1.53, residual support = 24.6: QB ALA 120 - HE21 GLN 116 3.39 +/- 0.74 93.114% * 6.8717% (0.41 0.89 0.74) = 76.050% kept HG LEU 115 - HE21 GLN 116 6.28 +/- 0.82 4.310% * 27.4339% (0.41 3.56 100.58) = 14.055% kept HB3 LEU 115 - HE21 GLN 116 7.54 +/- 0.33 1.306% * 63.5428% (0.95 3.58 100.58) = 9.861% kept QG LYS+ 66 - HE21 GLN 116 8.57 +/- 1.51 0.877% * 0.2576% (0.69 0.02 0.02) = 0.027% QB ALA 61 - HE21 GLN 116 11.21 +/- 1.28 0.170% * 0.1279% (0.34 0.02 0.02) = 0.003% HG LEU 67 - HE21 GLN 116 13.18 +/- 2.09 0.056% * 0.3253% (0.87 0.02 0.02) = 0.002% QB ALA 110 - HE21 GLN 116 11.72 +/- 0.49 0.103% * 0.0657% (0.18 0.02 0.02) = 0.001% HG LEU 40 - HE21 GLN 116 15.41 +/- 0.80 0.017% * 0.3548% (0.95 0.02 0.02) = 0.001% HB3 LEU 67 - HE21 GLN 116 13.98 +/- 1.22 0.031% * 0.1826% (0.49 0.02 0.02) = 0.001% HG LEU 73 - HE21 GLN 116 19.92 +/- 1.03 0.004% * 0.3253% (0.87 0.02 0.02) = 0.000% HB3 LEU 40 - HE21 GLN 116 16.60 +/- 0.79 0.010% * 0.0835% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE21 GLN 116 22.43 +/- 1.23 0.002% * 0.3548% (0.95 0.02 0.02) = 0.000% HG LEU 80 - HE21 GLN 116 26.45 +/- 1.09 0.001% * 0.0742% (0.20 0.02 0.02) = 0.000% Distance limit 4.45 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 = 0.467, support = 1.33, residual support = 0.709: QB GLU- 114 - HN SER 117 4.91 +/- 0.20 42.444% * 62.1497% (0.61 1.21 0.80) = 65.924% kept HB ILE 119 - HN SER 117 4.77 +/- 0.23 50.775% * 26.6289% (0.20 1.59 0.53) = 33.790% kept HB2 LYS+ 111 - HN SER 117 6.83 +/- 0.67 6.732% * 1.6909% (1.00 0.02 0.02) = 0.284% HB3 PRO 68 - HN SER 117 20.09 +/- 1.20 0.010% * 1.4155% (0.84 0.02 0.02) = 0.000% HG2 PRO 68 - HN SER 117 19.10 +/- 1.58 0.015% * 0.7598% (0.45 0.02 0.02) = 0.000% HB2 GLN 17 - HN SER 117 21.90 +/- 0.76 0.005% * 1.6909% (1.00 0.02 0.02) = 0.000% QB GLU- 15 - HN SER 117 22.34 +/- 0.86 0.005% * 1.6909% (1.00 0.02 0.02) = 0.000% HB ILE 19 - HN SER 117 22.02 +/- 0.39 0.005% * 0.8916% (0.53 0.02 0.02) = 0.000% HB3 GLU- 100 - HN SER 117 23.28 +/- 0.30 0.004% * 0.4226% (0.25 0.02 0.02) = 0.000% HG3 GLN 30 - HN SER 117 25.98 +/- 0.81 0.002% * 0.7598% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN SER 117 24.28 +/- 0.52 0.003% * 0.3354% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN SER 117 32.45 +/- 0.38 0.001% * 1.5643% (0.92 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.03 A, kept. Peak 1221 (1.46, 8.66, 115.11 ppm): 10 chemical-shift based assignments, quality = 0.85, support = 2.07, residual support = 3.62: HG LEU 115 - HN SER 117 5.16 +/- 0.90 36.569% * 33.3007% (0.84 2.34 1.61) = 45.140% kept QB ALA 120 - HN SER 117 4.67 +/- 0.17 52.943% * 19.1097% (0.84 1.35 6.97) = 37.502% kept HB3 LEU 115 - HN SER 117 6.14 +/- 0.16 10.125% * 46.2440% (0.92 2.95 1.61) = 17.357% kept QG LYS+ 66 - HN SER 117 11.82 +/- 0.59 0.211% * 0.0946% (0.28 0.02 0.02) = 0.001% HG LEU 67 - HN SER 117 15.73 +/- 2.06 0.050% * 0.3333% (0.98 0.02 0.02) = 0.001% HG LEU 40 - HN SER 117 15.95 +/- 0.38 0.033% * 0.3139% (0.92 0.02 0.02) = 0.000% HB3 LEU 40 - HN SER 117 17.30 +/- 0.31 0.021% * 0.2063% (0.61 0.02 0.02) = 0.000% HB3 LEU 67 - HN SER 117 16.20 +/- 0.71 0.032% * 0.0525% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN SER 117 21.22 +/- 1.30 0.007% * 0.1925% (0.57 0.02 0.02) = 0.000% HG LEU 73 - HN SER 117 20.18 +/- 0.43 0.008% * 0.1525% (0.45 0.02 0.02) = 0.000% Distance limit 4.48 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 = 2.95, residual support = 17.8: HB2 PHE 97 - HN LEU 104 3.61 +/- 0.37 96.134% * 98.0836% (1.00 2.95 17.84) = 99.985% kept QE LYS+ 106 - HN LEU 104 7.57 +/- 0.94 1.645% * 0.5099% (0.76 0.02 0.02) = 0.009% QE LYS+ 99 - HN LEU 104 7.09 +/- 0.62 2.139% * 0.2504% (0.38 0.02 18.76) = 0.006% HB3 PHE 60 - HN LEU 104 13.93 +/- 0.78 0.038% * 0.3778% (0.57 0.02 0.02) = 0.000% HB3 TRP 27 - HN LEU 104 17.00 +/- 0.45 0.011% * 0.6614% (0.99 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 104 14.24 +/- 0.90 0.034% * 0.1169% (0.18 0.02 0.02) = 0.000% Distance limit 4.46 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 = 0.942, support = 5.53, residual support = 35.9: HG12 ILE 103 - HN LEU 104 4.10 +/- 0.23 77.399% * 83.5116% (0.97 5.70 37.67) = 95.227% kept QB LYS+ 102 - HN LEU 104 5.18 +/- 0.38 21.587% * 14.9967% (0.49 2.03 0.19) = 4.769% kept HB VAL 41 - HN LEU 104 9.11 +/- 0.80 0.781% * 0.3034% (1.00 0.02 0.02) = 0.003% QB LYS+ 66 - HN LEU 104 14.01 +/- 0.56 0.051% * 0.2870% (0.95 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 104 14.11 +/- 0.65 0.048% * 0.2319% (0.76 0.02 0.02) = 0.000% HB2 LEU 71 - HN LEU 104 12.50 +/- 0.51 0.104% * 0.1035% (0.34 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 104 17.53 +/- 0.34 0.013% * 0.2203% (0.73 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 104 17.07 +/- 0.43 0.015% * 0.1139% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 104 22.30 +/- 0.55 0.003% * 0.2319% (0.76 0.02 0.02) = 0.000% Distance limit 4.37 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 = 0.607, support = 1.98, residual support = 31.2: QB LEU 98 - HN ILE 103 4.15 +/- 0.20 99.661% * 89.9064% (0.61 1.98 31.21) = 99.995% kept HD3 LYS+ 121 - HN ILE 103 12.47 +/- 1.68 0.214% * 1.3422% (0.90 0.02 0.02) = 0.003% HB2 LEU 80 - HN ILE 103 18.01 +/- 0.76 0.017% * 1.4669% (0.98 0.02 0.02) = 0.000% QB ALA 110 - HN ILE 103 17.66 +/- 0.26 0.017% * 1.1983% (0.80 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 103 16.41 +/- 0.57 0.028% * 0.6153% (0.41 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 103 18.87 +/- 1.30 0.013% * 1.1437% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 103 19.27 +/- 0.35 0.010% * 1.2982% (0.87 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 103 19.56 +/- 0.93 0.010% * 1.2982% (0.87 0.02 0.02) = 0.000% QB ALA 61 - HN ILE 103 18.68 +/- 0.36 0.013% * 0.8473% (0.57 0.02 0.02) = 0.000% QG LYS+ 66 - HN ILE 103 18.89 +/- 0.88 0.012% * 0.3732% (0.25 0.02 0.02) = 0.000% QB ALA 12 - HN ILE 103 23.55 +/- 2.49 0.004% * 0.5105% (0.34 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.07 A, kept. Peak 1225 (0.73, 8.62, 122.05 ppm): 7 chemical-shift based assignments, quality = 0.731, support = 5.06, residual support = 35.2: QD2 LEU 104 - HN ILE 103 4.32 +/- 0.55 25.358% * 81.3631% (1.00 5.70 37.67) = 61.035% kept QD1 LEU 98 - HN ILE 103 3.47 +/- 0.45 73.784% * 17.8503% (0.31 4.05 31.21) = 38.963% kept QG1 VAL 43 - HN ILE 103 8.19 +/- 0.59 0.451% * 0.0973% (0.34 0.02 0.02) = 0.001% QG1 VAL 41 - HN ILE 103 8.73 +/- 0.97 0.390% * 0.0565% (0.20 0.02 0.02) = 0.001% QD1 ILE 19 - HN ILE 103 16.83 +/- 0.62 0.006% * 0.2753% (0.97 0.02 0.02) = 0.000% QG2 VAL 18 - HN ILE 103 16.33 +/- 0.68 0.007% * 0.1615% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HN ILE 103 17.85 +/- 0.62 0.004% * 0.1960% (0.69 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1226 (0.58, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.411, support = 6.86, residual support = 219.0: QD1 LEU 104 - HN LEU 104 3.90 +/- 0.59 96.757% * 97.1154% (0.41 6.86 219.01) = 99.985% kept QD1 LEU 63 - HN LEU 104 8.83 +/- 0.47 0.959% * 0.6647% (0.97 0.02 0.02) = 0.007% QD2 LEU 63 - HN LEU 104 9.23 +/- 0.78 0.814% * 0.5001% (0.73 0.02 0.02) = 0.004% QD1 LEU 73 - HN LEU 104 10.70 +/- 0.47 0.271% * 0.6647% (0.97 0.02 0.02) = 0.002% QG2 VAL 41 - HN LEU 104 8.58 +/- 0.29 1.055% * 0.1363% (0.20 0.02 0.02) = 0.002% QD2 LEU 115 - HN LEU 104 12.45 +/- 0.55 0.118% * 0.4731% (0.69 0.02 0.02) = 0.001% QD2 LEU 80 - HN LEU 104 15.95 +/- 0.66 0.027% * 0.4456% (0.65 0.02 0.02) = 0.000% Distance limit 4.40 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 = 0.34, support = 5.44, residual support = 32.2: QD2 LEU 104 - HN ASP- 105 4.36 +/- 0.19 78.891% * 49.2462% (0.18 6.58 40.85) = 78.596% kept QD1 LEU 98 - HN ASP- 105 5.65 +/- 0.69 21.046% * 50.2699% (0.95 1.24 0.26) = 21.403% kept QG2 ILE 19 - HN ASP- 105 14.44 +/- 0.38 0.063% * 0.4840% (0.57 0.02 0.02) = 0.001% Distance limit 4.49 A violated in 0 structures by 0.01 A, kept. Peak 1228 (1.38, 8.97, 118.18 ppm): 15 chemical-shift based assignments, quality = 0.897, support = 4.04, residual support = 134.2: HG3 LYS+ 106 - HN LYS+ 106 2.64 +/- 0.18 99.246% * 95.5576% (0.90 4.04 134.23) = 99.999% kept HD3 LYS+ 121 - HN LYS+ 106 6.82 +/- 0.91 0.547% * 0.0923% (0.18 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 106 10.93 +/- 0.40 0.022% * 0.5260% (1.00 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 106 9.39 +/- 0.12 0.053% * 0.2167% (0.41 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 106 8.78 +/- 0.90 0.093% * 0.1174% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 106 13.12 +/- 1.14 0.009% * 0.5225% (0.99 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 106 12.04 +/- 0.49 0.012% * 0.1798% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 106 14.60 +/- 0.29 0.004% * 0.5087% (0.97 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 106 15.81 +/- 1.29 0.003% * 0.5260% (1.00 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 106 13.69 +/- 0.43 0.005% * 0.1627% (0.31 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 106 14.53 +/- 0.78 0.004% * 0.0813% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 106 20.02 +/- 0.71 0.001% * 0.5260% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 106 21.60 +/- 0.86 0.000% * 0.5167% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 106 17.83 +/- 0.32 0.001% * 0.1043% (0.20 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 106 25.63 +/- 1.88 0.000% * 0.3621% (0.69 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1229 (1.08, 8.97, 118.18 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 2.83, residual support = 25.2: QG1 VAL 107 - HN LYS+ 106 3.78 +/- 0.15 99.794% * 97.0313% (0.53 2.83 25.17) = 99.998% kept HG LEU 63 - HN LYS+ 106 11.46 +/- 0.70 0.138% * 0.9458% (0.73 0.02 0.02) = 0.001% HG3 LYS+ 112 - HN LYS+ 106 15.01 +/- 0.72 0.027% * 0.4020% (0.31 0.02 0.02) = 0.000% QG2 VAL 24 - HN LYS+ 106 17.84 +/- 0.45 0.009% * 1.1299% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LYS+ 106 15.15 +/- 0.76 0.025% * 0.2010% (0.15 0.02 0.02) = 0.000% QG1 VAL 24 - HN LYS+ 106 19.37 +/- 0.80 0.006% * 0.2900% (0.22 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1230 (0.90, 9.14, 128.89 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.2, residual support = 60.3: QG1 VAL 108 - HN VAL 108 3.61 +/- 0.04 99.902% * 99.3900% (0.98 4.20 60.30) = 100.000% kept QD1 LEU 40 - HN VAL 108 13.06 +/- 0.36 0.046% * 0.2352% (0.49 0.02 0.02) = 0.000% HB3 LEU 63 - HN VAL 108 13.50 +/- 0.35 0.037% * 0.2542% (0.53 0.02 0.02) = 0.000% QD2 LEU 67 - HN VAL 108 15.94 +/- 1.19 0.015% * 0.1205% (0.25 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1231 (0.63, 7.72, 122.85 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 2.86, residual support = 7.79: QG2 ILE 89 - HN ALA 91 3.41 +/- 0.34 92.823% * 96.9980% (1.00 2.87 7.81) = 99.810% kept QG1 VAL 83 - HN TRP 27 5.38 +/- 0.33 6.993% * 2.4451% (0.07 1.11 3.96) = 0.190% QG1 VAL 83 - HN ALA 91 10.75 +/- 0.51 0.101% * 0.3561% (0.53 0.02 0.02) = 0.000% QG2 ILE 89 - HN TRP 27 11.37 +/- 0.42 0.074% * 0.0836% (0.12 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 18.71 +/- 0.66 0.004% * 0.1044% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 18.14 +/- 0.70 0.005% * 0.0129% (0.02 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.10 A, kept. Peak 1232 (1.26, 10.11, 128.03 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 5.32, residual support = 40.3: HG3 LYS+ 99 - HN GLU- 100 3.55 +/- 0.35 81.804% * 94.9796% (0.45 5.33 40.37) = 99.842% kept QG2 THR 39 - HN GLU- 100 5.53 +/- 0.42 7.252% * 0.7521% (0.95 0.02 0.02) = 0.070% QB ALA 34 - HN GLU- 100 5.34 +/- 0.50 8.013% * 0.5773% (0.73 0.02 0.02) = 0.059% HG3 LYS+ 38 - HN GLU- 100 6.76 +/- 1.03 2.726% * 0.7880% (0.99 0.02 0.02) = 0.028% HG LEU 71 - HN GLU- 100 10.34 +/- 0.81 0.173% * 0.2984% (0.38 0.02 0.02) = 0.001% HG13 ILE 19 - HN GLU- 100 15.57 +/- 1.13 0.014% * 0.5143% (0.65 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 100 17.47 +/- 0.54 0.006% * 0.7130% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN GLU- 100 18.03 +/- 0.71 0.005% * 0.3268% (0.41 0.02 0.02) = 0.000% QB ALA 91 - HN GLU- 100 21.13 +/- 0.72 0.002% * 0.7521% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HN GLU- 100 20.16 +/- 0.47 0.003% * 0.2984% (0.38 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.01 A, kept. Peak 1233 (1.37, 7.29, 121.74 ppm): 15 chemical-shift based assignments, quality = 0.566, support = 0.75, residual support = 5.0: QB ALA 84 - HN LYS+ 81 4.46 +/- 0.12 99.651% * 70.7750% (0.57 0.75 5.00) = 99.990% kept HB3 LEU 73 - HN LYS+ 81 14.09 +/- 0.66 0.104% * 3.0773% (0.92 0.02 0.02) = 0.005% HB3 PRO 93 - HN LYS+ 81 16.03 +/- 0.50 0.048% * 2.0219% (0.61 0.02 0.02) = 0.001% HB3 ASP- 44 - HN LYS+ 81 14.72 +/- 0.64 0.081% * 0.7422% (0.22 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 81 19.35 +/- 0.51 0.015% * 2.8917% (0.87 0.02 0.02) = 0.001% HG LEU 98 - HN LYS+ 81 17.71 +/- 0.58 0.026% * 1.4946% (0.45 0.02 0.02) = 0.001% HG3 LYS+ 106 - HN LYS+ 81 20.26 +/- 0.51 0.012% * 3.3336% (1.00 0.02 0.02) = 0.001% HG3 LYS+ 33 - HN LYS+ 81 21.18 +/- 1.48 0.010% * 2.6693% (0.80 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 81 17.10 +/- 0.30 0.031% * 0.6597% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 81 24.93 +/- 1.27 0.003% * 3.1535% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 81 25.58 +/- 1.09 0.003% * 2.8917% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 81 26.39 +/- 0.62 0.002% * 3.2676% (0.98 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 81 24.17 +/- 2.35 0.006% * 1.3705% (0.41 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 81 22.14 +/- 0.72 0.007% * 0.5144% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 81 28.48 +/- 1.07 0.002% * 1.1371% (0.34 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 2 structures by 0.45 A, kept. Peak 1234 (0.08, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.86, residual support = 214.5: QD1 ILE 89 - HN ILE 89 3.41 +/- 0.14 96.384% * 99.3813% (0.92 5.86 214.56) = 99.986% kept QG2 VAL 83 - HN ILE 89 5.97 +/- 0.27 3.539% * 0.3664% (1.00 0.02 0.02) = 0.014% QD2 LEU 31 - HN ILE 89 11.25 +/- 0.43 0.077% * 0.2522% (0.69 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.01 A, kept. Peak 1235 (1.34, 7.91, 118.70 ppm): 12 chemical-shift based assignments, quality = 0.389, support = 3.46, residual support = 10.5: QB ALA 88 - HN ILE 89 3.59 +/- 0.15 44.331% * 56.7574% (0.34 4.46 6.67) = 54.877% kept QB ALA 84 - HN ILE 89 3.47 +/- 0.35 55.347% * 37.3767% (0.45 2.24 15.17) = 45.119% kept HB3 LEU 80 - HN ILE 89 8.94 +/- 0.93 0.199% * 0.7307% (0.98 0.02 0.02) = 0.003% HB3 ASP- 44 - HN ILE 89 11.96 +/- 0.32 0.031% * 0.6227% (0.84 0.02 0.02) = 0.000% HG LEU 98 - HN ILE 89 11.91 +/- 0.39 0.033% * 0.4221% (0.57 0.02 0.02) = 0.000% HB3 PRO 93 - HN ILE 89 11.40 +/- 0.38 0.041% * 0.3065% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ILE 89 15.46 +/- 0.71 0.007% * 0.7307% (0.98 0.02 0.02) = 0.000% HB2 LEU 31 - HN ILE 89 15.48 +/- 0.43 0.007% * 0.7438% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HN ILE 89 18.15 +/- 0.48 0.003% * 0.6882% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ILE 89 20.78 +/- 0.40 0.001% * 0.5969% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ILE 89 23.51 +/- 0.81 0.001% * 0.5121% (0.69 0.02 0.02) = 0.000% QB ALA 124 - HN ILE 89 23.82 +/- 0.89 0.001% * 0.5121% (0.69 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1236 (1.25, 8.62, 127.39 ppm): 11 chemical-shift based assignments, quality = 0.606, support = 4.19, residual support = 35.6: QB ALA 91 - HN GLN 90 4.65 +/- 0.34 47.084% * 61.2389% (0.84 3.04 32.08) = 60.878% kept HG12 ILE 89 - HN GLN 90 4.57 +/- 0.12 51.621% * 35.8881% (0.25 5.97 41.05) = 39.115% kept HG2 LYS+ 74 - HN GLN 90 11.12 +/- 1.49 0.346% * 0.4447% (0.92 0.02 0.02) = 0.003% QG2 ILE 56 - HN GLN 90 9.14 +/- 0.39 0.839% * 0.1808% (0.38 0.02 0.02) = 0.003% HG3 LYS+ 111 - HN GLN 90 14.59 +/- 1.36 0.053% * 0.0953% (0.20 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLN 90 19.40 +/- 1.28 0.010% * 0.4818% (1.00 0.02 0.02) = 0.000% QB ALA 34 - HN GLN 90 16.08 +/- 0.71 0.029% * 0.1073% (0.22 0.02 0.02) = 0.000% QG2 THR 39 - HN GLN 90 20.05 +/- 0.62 0.007% * 0.4024% (0.84 0.02 0.02) = 0.000% HG LEU 71 - HN GLN 90 20.81 +/- 1.26 0.006% * 0.4321% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN GLN 90 22.69 +/- 0.46 0.003% * 0.4557% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN GLN 90 26.16 +/- 1.08 0.001% * 0.2728% (0.57 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1238 (2.15, 8.62, 127.39 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 5.59, residual support = 89.8: O HB2 GLN 90 - HN GLN 90 4.04 +/- 0.19 99.554% * 98.2061% (0.73 5.59 89.85) = 99.998% kept HB3 GLU- 79 - HN GLN 90 10.77 +/- 1.70 0.422% * 0.4740% (0.98 0.02 0.02) = 0.002% HB3 GLU- 29 - HN GLN 90 20.28 +/- 1.46 0.007% * 0.4337% (0.90 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLN 90 19.62 +/- 1.22 0.009% * 0.2544% (0.53 0.02 0.02) = 0.000% QB GLU- 36 - HN GLN 90 23.18 +/- 0.74 0.003% * 0.4825% (1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLN 90 23.55 +/- 0.26 0.003% * 0.0746% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 90 26.63 +/- 0.51 0.001% * 0.0746% (0.15 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.04 A, kept. Peak 1239 (0.77, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.864, support = 5.44, residual support = 38.4: QD2 LEU 73 - HN PHE 72 3.75 +/- 0.51 75.220% * 96.4938% (0.87 5.47 38.59) = 99.563% kept QG2 VAL 18 - HN PHE 72 5.23 +/- 0.51 12.729% * 2.2240% (0.34 0.32 3.22) = 0.388% QG1 VAL 41 - HN PHE 72 5.97 +/- 0.96 9.927% * 0.3110% (0.76 0.02 0.02) = 0.042% QG1 VAL 43 - HN PHE 72 7.11 +/- 0.33 1.897% * 0.2304% (0.57 0.02 0.02) = 0.006% HG LEU 31 - HN PHE 72 11.18 +/- 0.92 0.117% * 0.3927% (0.97 0.02 0.02) = 0.001% QG2 THR 46 - HN PHE 72 11.86 +/- 0.53 0.079% * 0.1015% (0.25 0.02 0.02) = 0.000% QD1 ILE 56 - HN PHE 72 13.85 +/- 0.55 0.031% * 0.2468% (0.61 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.01 A, kept. Peak 1240 (0.40, 9.36, 127.59 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.6, residual support = 42.3: QB ALA 64 - HN PHE 72 4.13 +/- 0.63 99.968% * 99.8653% (1.00 2.60 42.28) = 100.000% kept QB ALA 47 - HN PHE 72 16.62 +/- 0.29 0.032% * 0.1347% (0.18 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.14 A, kept. Peak 1241 (2.00, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.707, support = 2.61, residual support = 8.58: HB ILE 19 - HN LYS+ 74 4.20 +/- 0.27 98.620% * 95.9634% (0.71 2.61 8.58) = 99.993% kept HB2 GLN 17 - HN LYS+ 74 9.25 +/- 0.43 0.913% * 0.4465% (0.43 0.02 0.02) = 0.004% QB GLU- 15 - HN LYS+ 74 11.70 +/- 0.66 0.221% * 0.4465% (0.43 0.02 0.02) = 0.001% HB3 GLU- 25 - HN LYS+ 74 13.15 +/- 0.35 0.113% * 0.5894% (0.57 0.02 0.02) = 0.001% HG2 PRO 68 - HN LYS+ 74 17.17 +/- 0.52 0.022% * 0.7215% (0.69 0.02 0.02) = 0.000% QB GLU- 114 - HN LYS+ 74 17.92 +/- 0.59 0.018% * 0.7345% (0.71 0.02 0.02) = 0.000% HG3 PRO 58 - HN LYS+ 74 16.49 +/- 0.77 0.029% * 0.2763% (0.27 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 74 16.39 +/- 1.70 0.034% * 0.1836% (0.18 0.02 0.02) = 0.000% HB2 LEU 115 - HN LYS+ 74 16.93 +/- 0.51 0.024% * 0.2511% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LYS+ 74 21.03 +/- 0.40 0.007% * 0.3873% (0.37 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.03 A, kept. Peak 1242 (0.60, 8.48, 121.30 ppm): 7 chemical-shift based assignments, quality = 0.373, support = 5.26, residual support = 39.7: QD1 LEU 73 - HN LYS+ 74 4.67 +/- 0.12 87.516% * 97.0377% (0.37 5.26 39.69) = 99.920% kept QD2 LEU 80 - HN LYS+ 74 7.15 +/- 0.77 8.504% * 0.6284% (0.64 0.02 0.02) = 0.063% QG1 VAL 83 - HN LYS+ 74 9.39 +/- 0.51 1.427% * 0.5355% (0.54 0.02 0.02) = 0.009% QD1 LEU 63 - HN LYS+ 74 9.75 +/- 0.38 1.092% * 0.3687% (0.37 0.02 0.02) = 0.005% QG2 ILE 89 - HN LYS+ 74 9.60 +/- 0.54 1.236% * 0.1227% (0.12 0.02 0.02) = 0.002% QD2 LEU 115 - HN LYS+ 74 13.73 +/- 0.56 0.139% * 0.6078% (0.61 0.02 0.02) = 0.001% QD1 LEU 104 - HN LYS+ 74 14.93 +/- 0.62 0.085% * 0.6992% (0.71 0.02 0.02) = 0.001% Distance limit 4.41 A violated in 0 structures by 0.25 A, kept. Peak 1243 (1.33, 8.52, 119.25 ppm): 12 chemical-shift based assignments, quality = 0.341, support = 4.75, residual support = 29.2: QG2 THR 77 - HN ASP- 78 4.05 +/- 0.09 87.992% * 92.2327% (0.34 4.75 29.19) = 99.945% kept HB3 LEU 80 - HN ASP- 78 7.12 +/- 0.73 3.634% * 0.7817% (0.69 0.02 1.24) = 0.035% QB ALA 84 - HN ASP- 78 6.09 +/- 0.31 8.035% * 0.1756% (0.15 0.02 0.02) = 0.017% HB3 ASP- 44 - HN ASP- 78 11.36 +/- 0.66 0.191% * 0.5102% (0.45 0.02 0.02) = 0.001% QB ALA 88 - HN ASP- 78 12.43 +/- 0.39 0.109% * 0.8264% (0.73 0.02 0.02) = 0.001% HB2 LEU 31 - HN ASP- 78 18.26 +/- 0.46 0.011% * 0.9505% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ASP- 78 20.03 +/- 0.67 0.006% * 1.0206% (0.90 0.02 0.02) = 0.000% HB2 LEU 63 - HN ASP- 78 18.84 +/- 0.57 0.009% * 0.6443% (0.57 0.02 0.02) = 0.000% HG LEU 98 - HN ASP- 78 18.54 +/- 0.40 0.010% * 0.2534% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 78 26.40 +/- 0.50 0.001% * 1.1380% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 78 28.09 +/- 0.59 0.001% * 1.1155% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 78 26.62 +/- 1.06 0.001% * 0.3512% (0.31 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.01 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 4.94 +/- 0.46 99.741% * 32.6601% (0.92 0.02 0.02) = 99.726% kept QG1 VAL 42 - HN ASP- 78 13.79 +/- 0.30 0.237% * 34.6797% (0.98 0.02 0.02) = 0.252% HG2 LYS+ 112 - HN ASP- 78 20.53 +/- 1.33 0.022% * 32.6601% (0.92 0.02 0.02) = 0.022% Distance limit 4.36 A violated in 10 structures by 0.62 A, eliminated. Peak unassigned. Peak 1245 (4.26, 8.52, 119.25 ppm): 10 chemical-shift based assignments, quality = 0.587, support = 4.42, residual support = 25.6: HB THR 77 - HN ASP- 78 4.06 +/- 0.17 78.753% * 38.2356% (0.45 4.75 29.19) = 70.687% kept HA GLU- 79 - HN ASP- 78 5.09 +/- 0.11 20.792% * 60.0538% (0.92 3.62 17.06) = 29.311% kept HA1 GLY 51 - HN ASP- 78 12.53 +/- 0.56 0.096% * 0.3581% (1.00 0.02 0.02) = 0.001% HA SER 85 - HN ASP- 78 11.86 +/- 0.40 0.133% * 0.1609% (0.45 0.02 0.02) = 0.001% HA ASP- 44 - HN ASP- 78 11.50 +/- 0.22 0.157% * 0.1347% (0.38 0.02 0.02) = 0.000% HA ALA 57 - HN ASP- 78 13.42 +/- 0.61 0.063% * 0.3219% (0.90 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 78 21.31 +/- 0.33 0.004% * 0.2032% (0.57 0.02 0.02) = 0.000% HA THR 39 - HN ASP- 78 26.23 +/- 0.24 0.001% * 0.3464% (0.97 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 78 30.70 +/- 3.74 0.001% * 0.1224% (0.34 0.02 0.02) = 0.000% HA SER 117 - HN ASP- 78 26.19 +/- 0.41 0.001% * 0.0629% (0.18 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1246 (4.83, 8.52, 119.25 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.57, residual support = 37.8: O HA ASP- 78 - HN ASP- 78 2.78 +/- 0.04 99.658% * 99.1970% (1.00 4.57 37.83) = 99.999% kept HA LEU 80 - HN ASP- 78 7.74 +/- 0.56 0.247% * 0.2113% (0.49 0.02 1.24) = 0.001% HA THR 23 - HN ASP- 78 9.33 +/- 0.54 0.077% * 0.3766% (0.87 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 78 12.00 +/- 0.57 0.017% * 0.1481% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HN ASP- 78 22.36 +/- 0.41 0.000% * 0.0670% (0.15 0.02 0.02) = 0.000% Distance limit 3.72 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 = 7.91, residual support = 221.3: O HA ILE 119 - HN ILE 119 2.78 +/- 0.04 70.783% * 58.7020% (1.00 8.21 248.82) = 86.952% kept O HA THR 118 - HN ILE 119 3.58 +/- 0.03 15.323% * 40.6847% (0.97 5.90 37.92) = 13.046% kept HA VAL 75 - HN CYS 21 3.71 +/- 0.31 13.869% * 0.0079% (0.06 0.02 2.49) = 0.002% HA2 GLY 109 - HN ILE 119 12.46 +/- 0.20 0.009% * 0.1038% (0.73 0.02 0.02) = 0.000% HA ALA 84 - HN CYS 21 11.95 +/- 0.48 0.011% * 0.0405% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HN ILE 119 19.24 +/- 0.37 0.001% * 0.1282% (0.90 0.02 0.02) = 0.000% HB2 TRP 49 - HN CYS 21 17.98 +/- 0.66 0.001% * 0.0448% (0.31 0.02 0.02) = 0.000% HA ILE 119 - HN CYS 21 18.78 +/- 0.38 0.001% * 0.0452% (0.32 0.02 0.02) = 0.000% HB2 TRP 49 - HN ILE 119 23.04 +/- 0.47 0.000% * 0.1417% (0.99 0.02 0.02) = 0.000% HA VAL 75 - HN ILE 119 19.44 +/- 0.34 0.001% * 0.0250% (0.18 0.02 0.02) = 0.000% HA2 GLY 109 - HN CYS 21 20.60 +/- 0.40 0.000% * 0.0328% (0.23 0.02 0.02) = 0.000% HA THR 118 - HN CYS 21 21.71 +/- 0.40 0.000% * 0.0436% (0.30 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1249 (3.82, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.723, support = 5.24, residual support = 30.3: HB2 CYS 53 - HN ARG+ 54 3.30 +/- 0.15 89.178% * 98.0451% (0.72 5.24 30.35) = 99.976% kept HD2 PRO 58 - HN ARG+ 54 6.24 +/- 0.49 2.282% * 0.4517% (0.87 0.02 0.02) = 0.012% HD3 PRO 52 - HN ARG+ 54 5.08 +/- 0.09 6.981% * 0.1361% (0.26 0.02 0.02) = 0.011% HD2 PRO 58 - HN ASP- 62 6.61 +/- 0.27 1.492% * 0.0845% (0.16 0.02 0.02) = 0.001% HB2 CYS 53 - HN ASP- 62 11.62 +/- 0.84 0.055% * 0.0700% (0.14 0.02 0.02) = 0.000% HA VAL 83 - HN ARG+ 54 21.20 +/- 0.59 0.001% * 0.4245% (0.82 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 62 16.74 +/- 0.64 0.006% * 0.0255% (0.05 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 62 21.02 +/- 0.69 0.001% * 0.0765% (0.15 0.02 0.02) = 0.000% HA GLU- 100 - HN ARG+ 54 28.71 +/- 0.46 0.000% * 0.4087% (0.79 0.02 0.02) = 0.000% HA GLN 30 - HN ARG+ 54 24.83 +/- 0.68 0.001% * 0.1669% (0.32 0.02 0.02) = 0.000% HA VAL 83 - HN ASP- 62 22.52 +/- 0.45 0.001% * 0.0794% (0.15 0.02 0.02) = 0.000% HA GLN 30 - HN ASP- 62 19.46 +/- 0.66 0.002% * 0.0312% (0.06 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.02 A, kept. Peak 1250 (0.76, 7.72, 117.18 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 1.44, residual support = 3.42: QG2 VAL 18 - HN ALA 61 4.27 +/- 0.39 96.895% * 94.0581% (0.95 1.44 3.42) = 99.967% kept QG2 THR 46 - HN ALA 61 8.65 +/- 0.46 1.621% * 1.1946% (0.87 0.02 0.02) = 0.021% QG1 VAL 43 - HN ALA 61 10.99 +/- 0.45 0.361% * 1.3742% (1.00 0.02 0.02) = 0.005% QD2 LEU 73 - HN ALA 61 9.79 +/- 0.88 0.736% * 0.3434% (0.25 0.02 0.02) = 0.003% QG1 VAL 41 - HN ALA 61 12.99 +/- 0.58 0.137% * 1.2713% (0.92 0.02 0.02) = 0.002% QD1 ILE 19 - HN ALA 61 12.11 +/- 0.50 0.193% * 0.7246% (0.53 0.02 0.02) = 0.002% QD2 LEU 104 - HN ALA 61 16.08 +/- 0.52 0.040% * 0.5169% (0.38 0.02 0.02) = 0.000% HG LEU 31 - HN ALA 61 18.19 +/- 0.90 0.017% * 0.5169% (0.38 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.09 A, kept. Peak 1251 (2.15, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 4.39, residual support = 45.4: QB GLU- 36 - HN ASN 35 4.10 +/- 0.06 96.915% * 98.1790% (0.92 4.39 45.42) = 99.993% kept HB3 GLU- 29 - HN ASN 35 9.53 +/- 0.32 0.634% * 0.4801% (0.99 0.02 0.02) = 0.003% HB2 LYS+ 38 - HN ASN 35 7.77 +/- 0.23 2.150% * 0.1347% (0.28 0.02 0.02) = 0.003% HG3 GLU- 29 - HN ASN 35 10.91 +/- 0.52 0.291% * 0.3517% (0.73 0.02 0.02) = 0.001% HB3 GLU- 79 - HN ASN 35 19.64 +/- 0.92 0.008% * 0.4202% (0.87 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 35 24.60 +/- 0.65 0.002% * 0.4344% (0.90 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1252 (2.30, 8.48, 122.27 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 3.0, residual support = 44.4: O QB MET 11 - HN MET 11 2.93 +/- 0.42 99.793% * 95.9228% (0.69 3.00 44.37) = 100.000% kept QG GLU- 14 - HN MET 11 10.37 +/- 1.59 0.134% * 0.1436% (0.15 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 11 11.44 +/- 1.58 0.060% * 0.2321% (0.25 0.02 0.02) = 0.000% HG3 GLU- 36 - HN MET 11 17.39 +/- 3.90 0.011% * 0.8075% (0.87 0.02 0.02) = 0.000% HG3 GLU- 25 - HN MET 11 24.85 +/- 4.25 0.002% * 0.1842% (0.20 0.02 0.02) = 0.000% HB2 GLU- 79 - HN MET 11 29.04 +/- 4.37 0.000% * 0.6760% (0.73 0.02 0.02) = 0.000% HB2 ASP- 44 - HN MET 11 25.87 +/- 2.85 0.000% * 0.1630% (0.18 0.02 0.02) = 0.000% QG GLU- 114 - HN MET 11 33.20 +/- 2.70 0.000% * 0.7455% (0.80 0.02 0.02) = 0.000% HG2 MET 92 - HN MET 11 38.10 +/- 3.94 0.000% * 0.8075% (0.87 0.02 0.02) = 0.000% HG2 PRO 52 - HN MET 11 37.05 +/- 3.61 0.000% * 0.3176% (0.34 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1253 (2.08, 8.48, 122.27 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.31, residual support = 44.4: HG2 MET 11 - HN MET 11 3.69 +/- 0.79 99.268% * 97.3781% (0.92 3.31 44.37) = 99.997% kept HB2 GLU- 14 - HN MET 11 10.77 +/- 1.33 0.372% * 0.6025% (0.95 0.02 0.02) = 0.002% QB GLN 32 - HN MET 11 17.40 +/- 3.52 0.342% * 0.1771% (0.28 0.02 0.02) = 0.001% HB2 PRO 68 - HN MET 11 18.42 +/- 3.49 0.015% * 0.3100% (0.49 0.02 0.02) = 0.000% HB VAL 24 - HN MET 11 28.11 +/- 4.11 0.002% * 0.1418% (0.22 0.02 0.02) = 0.000% HG2 PRO 58 - HN MET 11 32.15 +/- 2.56 0.000% * 0.6243% (0.98 0.02 0.02) = 0.000% HG3 PRO 52 - HN MET 11 38.22 +/- 3.88 0.000% * 0.6243% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - HN MET 11 33.34 +/- 3.39 0.000% * 0.1418% (0.22 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.02 A, kept. Peak 1254 (1.91, 8.48, 122.27 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.31, residual support = 44.4: HG3 MET 11 - HN MET 11 2.94 +/- 0.53 99.903% * 98.0255% (0.92 3.31 44.37) = 100.000% kept HB3 GLU- 14 - HN MET 11 10.92 +/- 1.86 0.089% * 0.4900% (0.76 0.02 0.02) = 0.000% HB3 GLN 30 - HN MET 11 19.94 +/- 3.29 0.004% * 0.2187% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 11 22.80 +/- 3.87 0.002% * 0.1269% (0.20 0.02 0.02) = 0.000% HB2 LEU 40 - HN MET 11 23.02 +/- 2.98 0.001% * 0.0989% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 11 30.41 +/- 2.36 0.000% * 0.4404% (0.69 0.02 0.02) = 0.000% HB3 MET 96 - HN MET 11 29.75 +/- 2.94 0.000% * 0.2875% (0.45 0.02 0.02) = 0.000% HB2 MET 92 - HN MET 11 38.53 +/- 3.67 0.000% * 0.3121% (0.49 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 A, kept. Peak 1255 (1.55, 8.48, 122.27 ppm): 7 chemical-shift based assignments, quality = 0.95, support = 0.0197, residual support = 0.0197: HG2 LYS+ 33 - HN MET 11 15.88 +/- 2.95 83.417% * 22.9200% (1.00 0.02 0.02) = 90.346% kept HD3 LYS+ 74 - HN MET 11 25.59 +/- 3.49 8.680% * 12.0587% (0.53 0.02 0.02) = 4.946% kept QG LYS+ 81 - HN MET 11 30.19 +/- 3.72 2.175% * 19.1444% (0.84 0.02 0.02) = 1.967% kept HG LEU 104 - HN MET 11 28.67 +/- 2.99 2.842% * 8.6021% (0.38 0.02 0.02) = 1.155% kept HG2 LYS+ 106 - HN MET 11 34.79 +/- 2.85 0.837% * 17.5161% (0.76 0.02 0.02) = 0.693% HB3 LYS+ 121 - HN MET 11 32.47 +/- 2.84 1.553% * 8.6021% (0.38 0.02 0.02) = 0.631% HB3 LYS+ 111 - HN MET 11 38.46 +/- 2.69 0.495% * 11.1564% (0.49 0.02 0.02) = 0.261% Distance limit 4.16 A violated in 20 structures by 11.18 A, eliminated. Peak unassigned. Peak 1256 (2.08, 8.37, 125.10 ppm): 8 chemical-shift based assignments, quality = 0.72, support = 3.58, residual support = 12.4: HG2 MET 11 - HN ALA 12 3.78 +/- 0.43 96.229% * 97.8386% (0.72 3.58 12.37) = 99.978% kept HB2 GLU- 14 - HN ALA 12 7.61 +/- 1.14 3.705% * 0.5449% (0.72 0.02 0.02) = 0.021% HB2 PRO 68 - HN ALA 12 15.46 +/- 3.32 0.064% * 0.1518% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - HN ALA 12 28.95 +/- 1.97 0.001% * 0.5353% (0.71 0.02 0.02) = 0.000% HG3 PRO 52 - HN ALA 12 35.22 +/- 3.03 0.000% * 0.5353% (0.71 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 12 30.28 +/- 2.40 0.000% * 0.2245% (0.30 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 12 32.51 +/- 2.96 0.000% * 0.0956% (0.13 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 12 33.04 +/- 2.54 0.000% * 0.0739% (0.10 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.01 A, kept. Peak 1257 (1.39, 8.37, 125.10 ppm): 13 chemical-shift based assignments, quality = 0.681, support = 2.31, residual support = 12.2: O QB ALA 12 - HN ALA 12 2.76 +/- 0.20 99.966% * 93.4072% (0.68 2.31 12.16) = 100.000% kept HG3 LYS+ 33 - HN ALA 12 13.65 +/- 3.51 0.028% * 0.8092% (0.68 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 12 18.65 +/- 2.74 0.002% * 0.7145% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 12 18.89 +/- 1.93 0.001% * 0.7671% (0.65 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 12 20.59 +/- 2.05 0.001% * 0.7671% (0.65 0.02 0.02) = 0.000% QB LEU 98 - HN ALA 12 21.14 +/- 2.57 0.001% * 0.6211% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 12 19.93 +/- 2.33 0.001% * 0.3835% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 12 28.48 +/- 3.41 0.000% * 0.6850% (0.58 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 12 26.45 +/- 2.89 0.000% * 0.2378% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 12 30.88 +/- 2.35 0.000% * 0.5188% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 12 31.39 +/- 2.80 0.000% * 0.3517% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 12 35.56 +/- 1.82 0.000% * 0.6211% (0.52 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 12 30.36 +/- 2.35 0.000% * 0.1158% (0.10 0.02 0.02) = 0.000% Distance limit 3.33 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 2.90 +/- 0.60 99.930% * 91.5358% (0.95 1.76 5.13) = 99.999% kept HG3 LYS+ 33 - HN SER 13 13.43 +/- 2.47 0.046% * 1.0389% (0.95 0.02 0.02) = 0.001% HG3 LYS+ 65 - HN SER 13 16.74 +/- 1.81 0.007% * 0.9849% (0.90 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 13 17.08 +/- 1.73 0.006% * 0.9173% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN SER 13 17.73 +/- 1.81 0.005% * 0.4924% (0.45 0.02 0.02) = 0.000% HB VAL 42 - HN SER 13 19.23 +/- 1.20 0.002% * 0.9849% (0.90 0.02 0.02) = 0.000% QB LEU 98 - HN SER 13 20.54 +/- 1.69 0.002% * 0.7975% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 13 28.34 +/- 2.46 0.000% * 0.8794% (0.80 0.02 0.02) = 0.000% HB2 LEU 80 - HN SER 13 24.88 +/- 1.93 0.000% * 0.3053% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 13 29.82 +/- 1.34 0.000% * 0.6661% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN SER 13 30.44 +/- 2.29 0.000% * 0.4515% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 13 33.68 +/- 1.46 0.000% * 0.7975% (0.73 0.02 0.02) = 0.000% HB3 PRO 93 - HN SER 13 28.38 +/- 1.84 0.000% * 0.1486% (0.14 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1259 (3.88, 8.32, 122.30 ppm): 6 chemical-shift based assignments, quality = 0.451, support = 2.46, residual support = 6.61: QB SER 13 - HN GLU- 14 3.55 +/- 0.60 99.799% * 95.5528% (0.45 2.46 6.61) = 99.998% kept HB3 SER 37 - HN GLU- 14 13.14 +/- 2.40 0.114% * 1.0049% (0.58 0.02 0.02) = 0.001% HB THR 39 - HN GLU- 14 13.23 +/- 2.08 0.085% * 0.8264% (0.48 0.02 0.02) = 0.001% HB THR 118 - HN GLU- 14 26.64 +/- 0.97 0.001% * 1.2005% (0.70 0.02 0.02) = 0.000% HA ILE 89 - HN GLU- 14 28.07 +/- 0.81 0.001% * 1.0049% (0.58 0.02 0.02) = 0.000% HB3 SER 82 - HN GLU- 14 27.40 +/- 1.30 0.001% * 0.4104% (0.24 0.02 0.02) = 0.000% Distance limit 4.50 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 = 0.51, support = 3.53, residual support = 38.3: QG GLU- 14 - HN GLU- 14 3.74 +/- 0.72 56.668% * 71.7421% (0.53 3.97 47.55) = 79.910% kept QG GLU- 15 - HN GLU- 14 4.40 +/- 1.27 39.628% * 25.7823% (0.42 1.80 1.53) = 20.082% kept QB MET 11 - HN GLU- 14 7.47 +/- 1.11 3.625% * 0.0937% (0.14 0.02 0.02) = 0.007% HB3 PHE 72 - HN GLU- 14 12.49 +/- 1.09 0.051% * 0.3954% (0.58 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLU- 14 15.01 +/- 1.71 0.020% * 0.3438% (0.51 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 14 17.91 +/- 1.05 0.006% * 0.3438% (0.51 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 14 22.63 +/- 0.99 0.001% * 0.4692% (0.69 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 14 26.13 +/- 1.22 0.001% * 0.4246% (0.62 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 14 25.84 +/- 1.01 0.001% * 0.1180% (0.17 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 14 31.50 +/- 1.99 0.000% * 0.2871% (0.42 0.02 0.02) = 0.000% Distance limit 3.91 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 = 3.85, residual support = 47.6: O HB2 GLU- 14 - HN GLU- 14 3.18 +/- 0.50 99.321% * 97.9782% (0.70 3.85 47.55) = 99.997% kept HG2 MET 11 - HN GLU- 14 8.67 +/- 0.95 0.522% * 0.5106% (0.70 0.02 0.02) = 0.003% HB2 PRO 68 - HN GLU- 14 12.13 +/- 2.96 0.155% * 0.1420% (0.19 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 14 23.99 +/- 1.15 0.001% * 0.5005% (0.68 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLU- 14 25.44 +/- 1.28 0.001% * 0.2099% (0.29 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 14 30.39 +/- 1.77 0.000% * 0.5005% (0.68 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 14 27.58 +/- 1.95 0.000% * 0.0894% (0.12 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 14 28.65 +/- 1.38 0.000% * 0.0691% (0.09 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1262 (1.93, 8.32, 122.30 ppm): 5 chemical-shift based assignments, quality = 0.625, support = 3.9, residual support = 47.6: O HB3 GLU- 14 - HN GLU- 14 3.12 +/- 0.31 99.565% * 98.4745% (0.62 3.90 47.55) = 99.998% kept HG3 MET 11 - HN GLU- 14 8.76 +/- 1.34 0.429% * 0.4087% (0.51 0.02 0.02) = 0.002% HB2 LEU 40 - HN GLU- 14 17.12 +/- 1.78 0.005% * 0.4301% (0.53 0.02 0.02) = 0.000% HB3 MET 96 - HN GLU- 14 22.66 +/- 1.10 0.001% * 0.5615% (0.70 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN GLU- 14 27.78 +/- 2.14 0.000% * 0.1253% (0.16 0.02 0.02) = 0.000% Distance limit 3.45 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 = 83.9: QG GLN 17 - HN GLN 17 2.79 +/- 0.61 99.642% * 98.8401% (1.00 5.63 83.87) = 99.999% kept HB VAL 70 - HN GLN 17 8.47 +/- 1.12 0.341% * 0.3452% (0.98 0.02 0.02) = 0.001% HB2 MET 96 - HN GLN 17 15.81 +/- 0.71 0.006% * 0.2278% (0.65 0.02 0.02) = 0.000% HB2 GLU- 25 - HN GLN 17 19.99 +/- 0.64 0.001% * 0.3490% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 17 17.43 +/- 1.25 0.003% * 0.0979% (0.28 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLN 17 17.77 +/- 1.30 0.003% * 0.0784% (0.22 0.02 0.02) = 0.000% HB3 ASP- 76 - HN GLN 17 17.64 +/- 1.16 0.003% * 0.0617% (0.18 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.01 A, kept. Peak 1264 (2.01, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 4.76, residual support = 70.0: O HB2 GLN 17 - HN GLN 17 3.79 +/- 0.10 63.093% * 70.5101% (0.92 5.29 83.87) = 83.314% kept QB GLU- 15 - HN GLN 17 4.30 +/- 0.33 31.748% * 28.0323% (0.92 2.10 0.68) = 16.667% kept HB ILE 19 - HN GLN 17 6.60 +/- 0.59 2.609% * 0.2312% (0.80 0.02 0.02) = 0.011% HB3 PRO 68 - HN GLN 17 8.27 +/- 2.65 2.059% * 0.1635% (0.57 0.02 0.02) = 0.006% HG2 PRO 68 - HN GLN 17 9.79 +/- 1.79 0.348% * 0.2097% (0.73 0.02 0.02) = 0.001% HG3 GLN 30 - HN GLN 17 11.05 +/- 1.39 0.137% * 0.0643% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 17 19.97 +/- 0.87 0.003% * 0.2881% (1.00 0.02 0.02) = 0.000% QB GLU- 114 - HN GLN 17 20.99 +/- 0.48 0.002% * 0.2505% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLN 17 24.68 +/- 0.42 0.001% * 0.2505% (0.87 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1265 (1.79, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 5.29, residual support = 83.9: O HB3 GLN 17 - HN GLN 17 3.05 +/- 0.35 98.965% * 98.6150% (0.98 5.29 83.87) = 99.997% kept QB LYS+ 65 - HN GLN 17 7.89 +/- 0.64 0.539% * 0.2762% (0.73 0.02 0.02) = 0.002% HB2 LEU 71 - HN GLN 17 8.31 +/- 1.29 0.377% * 0.2906% (0.76 0.02 0.02) = 0.001% QB LYS+ 66 - HN GLN 17 9.94 +/- 0.36 0.103% * 0.0666% (0.18 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 17 14.63 +/- 0.75 0.009% * 0.1057% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 17 17.35 +/- 0.99 0.004% * 0.1427% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - HN GLN 17 19.19 +/- 1.11 0.002% * 0.2307% (0.61 0.02 0.02) = 0.000% HG2 PRO 93 - HN GLN 17 21.12 +/- 0.68 0.001% * 0.1427% (0.38 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 17 23.34 +/- 0.52 0.001% * 0.1297% (0.34 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.03 A, kept. Peak 1266 (2.01, 8.66, 110.73 ppm): 12 chemical-shift based assignments, quality = 0.975, support = 2.54, residual support = 7.72: QB GLU- 15 - HN GLY 16 2.54 +/- 0.52 97.106% * 45.6763% (0.98 2.53 7.60) = 98.833% kept HB2 GLN 17 - HN GLY 16 6.11 +/- 0.13 0.990% * 52.3699% (0.98 2.91 18.38) = 1.156% kept HB3 PRO 68 - HN GLY 16 7.33 +/- 2.36 1.304% * 0.2886% (0.78 0.02 0.02) = 0.008% HB ILE 19 - HN GLY 16 7.73 +/- 0.72 0.341% * 0.2040% (0.55 0.02 0.02) = 0.002% HG2 PRO 68 - HN GLY 16 8.86 +/- 1.62 0.161% * 0.1754% (0.47 0.02 0.02) = 0.001% HG3 GLN 30 - HN GLY 16 11.53 +/- 1.58 0.038% * 0.1482% (0.40 0.02 0.02) = 0.000% HB2 GLN 30 - HN GLY 16 10.78 +/- 1.40 0.055% * 0.0631% (0.17 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLY 16 20.68 +/- 1.14 0.001% * 0.3409% (0.92 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLY 16 17.89 +/- 1.74 0.002% * 0.0802% (0.22 0.02 0.02) = 0.000% QB GLU- 114 - HN GLY 16 21.64 +/- 0.58 0.000% * 0.2331% (0.63 0.02 0.02) = 0.000% HB ILE 119 - HN GLY 16 17.69 +/- 0.65 0.002% * 0.0631% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLY 16 25.66 +/- 0.55 0.000% * 0.3572% (0.97 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1267 (2.19, 8.27, 122.56 ppm): 6 chemical-shift based assignments, quality = 0.701, support = 5.81, residual support = 51.1: QG GLN 17 - HN VAL 18 3.60 +/- 0.22 99.689% * 98.7514% (0.70 5.81 51.09) = 99.999% kept HB VAL 70 - HN VAL 18 9.90 +/- 0.74 0.267% * 0.3028% (0.62 0.02 0.02) = 0.001% HB2 MET 96 - HN VAL 18 14.45 +/- 0.55 0.027% * 0.1167% (0.24 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 18 19.40 +/- 0.33 0.004% * 0.3909% (0.81 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN VAL 18 20.10 +/- 0.56 0.004% * 0.3215% (0.66 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 18 17.40 +/- 1.10 0.009% * 0.1167% (0.24 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1268 (1.97, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.701, support = 4.99, residual support = 78.3: O HB VAL 18 - HN VAL 18 2.46 +/- 0.40 99.366% * 97.8725% (0.70 4.99 78.25) = 99.999% kept HB2 LEU 67 - HN VAL 18 8.66 +/- 1.00 0.116% * 0.5109% (0.91 0.02 0.02) = 0.001% HB ILE 19 - HN VAL 18 6.31 +/- 0.21 0.489% * 0.1202% (0.21 0.02 22.81) = 0.001% HG2 PRO 68 - HN VAL 18 11.83 +/- 1.72 0.019% * 0.1502% (0.27 0.02 0.02) = 0.000% HG3 PRO 58 - HN VAL 18 13.71 +/- 0.40 0.005% * 0.4986% (0.89 0.02 0.02) = 0.000% HB2 LEU 115 - HN VAL 18 16.95 +/- 0.75 0.002% * 0.5109% (0.91 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN VAL 18 17.40 +/- 1.05 0.001% * 0.2421% (0.43 0.02 0.02) = 0.000% QB GLU- 114 - HN VAL 18 18.94 +/- 0.83 0.001% * 0.0946% (0.17 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.03 A, kept. Peak 1269 (1.81, 8.27, 122.56 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 5.47, residual support = 51.1: HB3 GLN 17 - HN VAL 18 3.62 +/- 0.31 96.857% * 93.7827% (0.33 5.47 51.09) = 99.969% kept QB LYS+ 65 - HN VAL 18 6.87 +/- 0.63 2.568% * 0.9011% (0.87 0.02 0.02) = 0.025% QB LYS+ 66 - HN VAL 18 9.80 +/- 0.45 0.274% * 0.8392% (0.81 0.02 0.02) = 0.003% HB2 LEU 71 - HN VAL 18 10.23 +/- 0.63 0.217% * 0.8715% (0.84 0.02 0.02) = 0.002% HB VAL 41 - HN VAL 18 12.92 +/- 0.58 0.052% * 0.6500% (0.62 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 18 17.61 +/- 1.03 0.008% * 0.9958% (0.96 0.02 0.02) = 0.000% QB LYS+ 102 - HN VAL 18 19.85 +/- 0.80 0.004% * 0.9696% (0.93 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 18 16.32 +/- 1.12 0.013% * 0.2505% (0.24 0.02 0.02) = 0.000% HG12 ILE 103 - HN VAL 18 18.55 +/- 0.62 0.006% * 0.4890% (0.47 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 18 20.43 +/- 1.00 0.003% * 0.2505% (0.24 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1270 (0.76, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.913, support = 5.29, residual support = 78.3: QG2 VAL 18 - HN VAL 18 2.38 +/- 0.54 99.468% * 98.3058% (0.91 5.29 78.25) = 99.999% kept QD1 ILE 19 - HN VAL 18 7.16 +/- 0.28 0.263% * 0.2066% (0.51 0.02 22.81) = 0.001% QD2 LEU 73 - HN VAL 18 7.42 +/- 0.44 0.189% * 0.0979% (0.24 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 18 10.05 +/- 0.82 0.036% * 0.3406% (0.84 0.02 0.02) = 0.000% QG1 VAL 43 - HN VAL 18 10.59 +/- 0.47 0.021% * 0.3918% (0.96 0.02 0.02) = 0.000% QG1 VAL 41 - HN VAL 18 10.91 +/- 0.94 0.018% * 0.3625% (0.89 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 18 15.52 +/- 0.56 0.003% * 0.1474% (0.36 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 18 17.15 +/- 0.79 0.001% * 0.1474% (0.36 0.02 0.02) = 0.000% Distance limit 3.30 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 = 8.66: QB ALA 64 - HN VAL 18 3.34 +/- 0.41 99.971% * 99.8615% (0.84 2.25 8.66) = 100.000% kept QD1 LEU 115 - HN VAL 18 13.52 +/- 0.78 0.029% * 0.1385% (0.13 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1272 (7.24, 8.20, 120.98 ppm): 15 chemical-shift based assignments, quality = 0.433, support = 4.07, residual support = 15.9: HN PHE 59 - HN PHE 60 2.96 +/- 0.10 84.781% * 65.8395% (0.44 4.15 16.05) = 96.203% kept QE PHE 59 - HN PHE 60 4.71 +/- 0.71 6.998% * 16.0407% (0.28 1.58 16.05) = 1.935% kept QE PHE 59 - HN THR 118 4.51 +/- 0.30 7.336% * 14.7091% (0.16 2.56 9.65) = 1.860% kept HN HIS 122 - HN THR 118 6.70 +/- 0.18 0.647% * 0.1517% (0.21 0.02 2.36) = 0.002% HN PHE 59 - HN THR 118 10.43 +/- 0.26 0.046% * 0.1792% (0.25 0.02 9.65) = 0.000% HN LYS+ 66 - HN PHE 60 8.67 +/- 0.21 0.138% * 0.0587% (0.08 0.02 0.02) = 0.000% HN HIS 122 - HN PHE 60 11.65 +/- 0.36 0.023% * 0.2685% (0.37 0.02 0.02) = 0.000% HN LYS+ 66 - HN GLU- 15 12.55 +/- 0.60 0.015% * 0.1258% (0.18 0.02 0.02) = 0.000% QE PHE 59 - HN GLU- 15 17.16 +/- 1.10 0.003% * 0.4358% (0.61 0.02 0.02) = 0.000% HN PHE 59 - HN GLU- 15 19.31 +/- 0.67 0.001% * 0.6796% (0.95 0.02 0.02) = 0.000% HH2 TRP 87 - HN PHE 60 17.68 +/- 0.61 0.002% * 0.2435% (0.34 0.02 0.02) = 0.000% HN HIS 122 - HN GLU- 15 20.69 +/- 1.04 0.001% * 0.5753% (0.80 0.02 0.02) = 0.000% HH2 TRP 87 - HN GLU- 15 21.80 +/- 1.36 0.001% * 0.5217% (0.73 0.02 0.02) = 0.000% HN LYS+ 66 - HN THR 118 14.03 +/- 0.43 0.008% * 0.0332% (0.05 0.02 0.02) = 0.000% HH2 TRP 87 - HN THR 118 18.85 +/- 0.62 0.001% * 0.1376% (0.19 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1273 (7.72, 8.20, 120.98 ppm): 18 chemical-shift based assignments, quality = 0.467, support = 5.2, residual support = 41.9: HN ALA 61 - HN PHE 60 2.54 +/- 0.10 99.976% * 94.9581% (0.47 5.20 41.87) = 100.000% kept HN ALA 61 - HN GLU- 15 15.25 +/- 0.76 0.002% * 0.7819% (1.00 0.02 0.02) = 0.000% HN ALA 61 - HN THR 118 13.00 +/- 0.30 0.006% * 0.2062% (0.26 0.02 0.02) = 0.000% HN ALA 91 - HN PHE 60 15.81 +/- 0.62 0.002% * 0.3617% (0.46 0.02 0.02) = 0.000% HN THR 39 - HN GLU- 15 14.63 +/- 1.73 0.004% * 0.1547% (0.20 0.02 0.02) = 0.000% HN TRP 27 - HN GLU- 15 17.45 +/- 1.05 0.001% * 0.5976% (0.76 0.02 0.02) = 0.000% HE3 TRP 87 - HN PHE 60 16.62 +/- 0.64 0.001% * 0.3166% (0.40 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 118 16.39 +/- 0.51 0.001% * 0.1789% (0.23 0.02 0.02) = 0.000% HN ALA 91 - HN THR 118 18.03 +/- 0.98 0.001% * 0.2044% (0.26 0.02 0.02) = 0.000% HN TRP 27 - HN PHE 60 18.72 +/- 0.54 0.001% * 0.2789% (0.36 0.02 0.02) = 0.000% HD1 TRP 87 - HN PHE 60 15.55 +/- 0.41 0.002% * 0.0639% (0.08 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLU- 15 24.14 +/- 1.15 0.000% * 0.6783% (0.87 0.02 0.02) = 0.000% HN ALA 91 - HN GLU- 15 28.04 +/- 0.90 0.000% * 0.7750% (0.99 0.02 0.02) = 0.000% HN THR 39 - HN PHE 60 19.55 +/- 0.36 0.001% * 0.0722% (0.09 0.02 0.02) = 0.000% HD1 TRP 87 - HN THR 118 18.04 +/- 0.28 0.001% * 0.0361% (0.05 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLU- 15 23.37 +/- 1.00 0.000% * 0.1369% (0.18 0.02 0.02) = 0.000% HN TRP 27 - HN THR 118 25.23 +/- 0.35 0.000% * 0.1576% (0.20 0.02 0.02) = 0.000% HN THR 39 - HN THR 118 21.32 +/- 0.36 0.000% * 0.0408% (0.05 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1274 (2.97, 8.20, 120.98 ppm): 15 chemical-shift based assignments, quality = 0.467, support = 4.63, residual support = 68.3: O HB3 PHE 60 - HN PHE 60 2.81 +/- 0.52 99.502% * 95.5084% (0.47 4.63 68.31) = 99.999% kept QE LYS+ 106 - HN THR 118 9.14 +/- 1.14 0.219% * 0.2204% (0.25 0.02 2.75) = 0.001% HB2 PHE 97 - HN THR 118 8.65 +/- 0.36 0.187% * 0.1226% (0.14 0.02 0.02) = 0.000% HB2 PHE 97 - HN PHE 60 11.55 +/- 0.54 0.036% * 0.2169% (0.25 0.02 0.02) = 0.000% HB3 PHE 60 - HN GLU- 15 15.57 +/- 1.10 0.007% * 0.8833% (1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HN THR 118 12.07 +/- 0.62 0.024% * 0.2330% (0.26 0.02 0.02) = 0.000% QE LYS+ 106 - HN PHE 60 13.51 +/- 0.73 0.014% * 0.3900% (0.44 0.02 0.02) = 0.000% HB3 TRP 27 - HN GLU- 15 17.42 +/- 1.05 0.003% * 0.4300% (0.49 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 60 16.34 +/- 0.68 0.004% * 0.2007% (0.23 0.02 0.02) = 0.000% HB2 ASN 35 - HN GLU- 15 17.96 +/- 1.74 0.002% * 0.2203% (0.25 0.02 0.02) = 0.000% HB2 PHE 97 - HN GLU- 15 20.59 +/- 0.86 0.001% * 0.4647% (0.53 0.02 0.02) = 0.000% QE LYS+ 106 - HN GLU- 15 24.09 +/- 0.98 0.000% * 0.8356% (0.95 0.02 0.02) = 0.000% HB2 ASN 35 - HN PHE 60 21.77 +/- 0.70 0.001% * 0.1028% (0.12 0.02 0.02) = 0.000% HB3 TRP 27 - HN THR 118 22.57 +/- 0.43 0.001% * 0.1134% (0.13 0.02 0.02) = 0.000% HB2 ASN 35 - HN THR 118 24.14 +/- 0.58 0.000% * 0.0581% (0.07 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.07 A, kept. Peak 1275 (3.15, 8.20, 120.98 ppm): 6 chemical-shift based assignments, quality = 0.39, support = 3.97, residual support = 16.1: HB3 PHE 59 - HN PHE 60 3.65 +/- 0.36 98.943% * 96.9400% (0.39 3.97 16.05) = 99.997% kept HB3 PHE 59 - HN THR 118 8.09 +/- 0.43 1.041% * 0.2761% (0.22 0.02 9.65) = 0.003% HB3 TRP 49 - HN PHE 60 17.21 +/- 0.41 0.011% * 0.4684% (0.37 0.02 0.02) = 0.000% HB3 PHE 59 - HN GLU- 15 20.25 +/- 0.80 0.004% * 1.0470% (0.84 0.02 0.02) = 0.000% HB3 TRP 49 - HN GLU- 15 28.68 +/- 1.48 0.000% * 1.0037% (0.80 0.02 0.02) = 0.000% HB3 TRP 49 - HN THR 118 23.92 +/- 0.46 0.001% * 0.2647% (0.21 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.21 A, kept. Peak 1276 (3.37, 8.20, 120.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1277 (8.66, 8.17, 120.70 ppm): 6 chemical-shift based assignments, quality = 0.168, support = 3.25, residual support = 6.83: T HN SER 117 - HN THR 118 2.87 +/- 0.11 99.964% * 97.7507% (0.17 10.00 3.25 6.83) = 99.999% kept T HN SER 117 - HN PHE 60 11.45 +/- 0.49 0.027% * 1.7701% (0.30 10.00 0.02 0.02) = 0.000% HN GLY 16 - HN PHE 60 14.11 +/- 0.42 0.007% * 0.1969% (0.34 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN THR 118 20.93 +/- 0.86 0.001% * 0.1088% (0.19 1.00 0.02 0.02) = 0.000% HN SER 82 - HN PHE 60 21.18 +/- 0.48 0.001% * 0.1117% (0.19 1.00 0.02 0.02) = 0.000% HN SER 82 - HN THR 118 25.72 +/- 0.36 0.000% * 0.0617% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1278 (0.24, 8.17, 120.70 ppm): 2 chemical-shift based assignments, quality = 0.129, support = 4.33, residual support = 34.6: QG2 THR 118 - HN THR 118 3.20 +/- 0.13 99.342% * 99.1706% (0.13 4.33 34.59) = 99.994% kept QG2 THR 118 - HN PHE 60 7.43 +/- 0.17 0.658% * 0.8294% (0.23 0.02 0.02) = 0.006% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1279 (3.90, 8.17, 120.70 ppm): 6 chemical-shift based assignments, quality = 0.109, support = 3.96, residual support = 44.3: O HB THR 118 - HN THR 118 1.98 +/- 0.03 71.883% * 14.6460% (0.05 3.67 34.59) = 57.503% kept O HA PHE 60 - HN PHE 60 2.85 +/- 0.02 8.196% * 77.9580% (0.22 4.63 68.31) = 34.900% kept QB SER 117 - HN THR 118 2.49 +/- 0.24 19.913% * 6.9852% (0.03 3.15 6.83) = 7.597% kept HA PHE 60 - HN THR 118 10.70 +/- 0.41 0.003% * 0.1859% (0.12 0.02 0.02) = 0.000% HB THR 118 - HN PHE 60 10.33 +/- 0.37 0.004% * 0.1447% (0.09 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 11.88 +/- 0.38 0.002% * 0.0803% (0.05 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1280 (3.69, 8.17, 120.70 ppm): 14 chemical-shift based assignments, quality = 0.143, support = 3.73, residual support = 34.4: O HA THR 118 - HN THR 118 2.83 +/- 0.03 91.571% * 35.2602% (0.14 3.71 34.59) = 94.865% kept HA ILE 119 - HN THR 118 5.16 +/- 0.07 2.515% * 56.6947% (0.17 5.08 37.92) = 4.189% kept HD3 PRO 58 - HN PHE 60 4.52 +/- 0.18 5.695% * 5.6402% (0.06 1.43 0.02) = 0.944% HA ILE 119 - HN PHE 60 8.44 +/- 0.24 0.134% * 0.4041% (0.30 0.02 0.02) = 0.002% HA THR 118 - HN PHE 60 12.00 +/- 0.23 0.016% * 0.3444% (0.26 0.02 0.02) = 0.000% HA2 GLY 109 - HN THR 118 11.09 +/- 0.28 0.026% * 0.1116% (0.08 0.02 0.02) = 0.000% HA VAL 75 - HN PHE 60 12.82 +/- 0.63 0.011% * 0.1691% (0.13 0.02 0.02) = 0.000% HA2 GLY 109 - HN PHE 60 13.26 +/- 0.43 0.009% * 0.2020% (0.15 0.02 0.02) = 0.000% HB2 TRP 49 - HN PHE 60 16.57 +/- 0.40 0.002% * 0.3764% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HN PHE 60 15.93 +/- 0.41 0.003% * 0.2915% (0.22 0.02 0.02) = 0.000% HD3 PRO 58 - HN THR 118 11.87 +/- 0.29 0.017% * 0.0436% (0.03 0.02 0.02) = 0.000% HA ALA 84 - HN THR 118 19.21 +/- 0.36 0.001% * 0.1610% (0.12 0.02 0.02) = 0.000% HB2 TRP 49 - HN THR 118 23.26 +/- 0.45 0.000% * 0.2078% (0.16 0.02 0.02) = 0.000% HA VAL 75 - HN THR 118 20.48 +/- 0.31 0.001% * 0.0934% (0.07 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1282 (4.35, 8.18, 120.93 ppm): 18 chemical-shift based assignments, quality = 0.955, support = 0.0199, residual support = 15.3: O HA PHE 59 - HN PHE 60 3.63 +/- 0.02 82.127% * 16.0661% (0.99 0.02 16.05) = 95.532% kept HA ILE 56 - HN PHE 60 4.88 +/- 0.31 14.858% * 2.4844% (0.15 0.02 0.02) = 2.673% kept HA ASP- 113 - HN THR 118 6.59 +/- 0.23 2.344% * 7.8708% (0.48 0.02 0.02) = 1.336% kept HA PHE 59 - HN THR 118 8.82 +/- 0.35 0.413% * 12.9479% (0.80 0.02 9.65) = 0.387% HA ASP- 113 - HN PHE 60 12.82 +/- 0.45 0.043% * 9.7663% (0.60 0.02 0.02) = 0.031% HA ILE 56 - HN THR 118 10.36 +/- 0.25 0.154% * 2.0022% (0.12 0.02 0.02) = 0.022% HA TRP 87 - HN PHE 60 17.65 +/- 0.60 0.006% * 9.7663% (0.60 0.02 0.02) = 0.005% HA TRP 87 - HN THR 118 17.38 +/- 0.44 0.007% * 7.8708% (0.48 0.02 0.02) = 0.004% HA LYS+ 99 - HN THR 118 15.64 +/- 0.38 0.013% * 3.6080% (0.22 0.02 0.02) = 0.003% HA LYS+ 99 - HN PHE 60 16.49 +/- 0.42 0.009% * 4.4769% (0.28 0.02 0.02) = 0.003% HA PHE 59 - HN GLU- 15 18.73 +/- 0.56 0.004% * 6.3895% (0.39 0.02 0.02) = 0.002% HA LYS+ 99 - HN GLU- 15 17.96 +/- 1.38 0.006% * 1.7805% (0.11 0.02 0.02) = 0.001% HA ASN 35 - HN GLU- 15 17.73 +/- 1.82 0.008% * 1.1215% (0.07 0.02 0.02) = 0.001% HA ASN 35 - HN PHE 60 21.34 +/- 0.65 0.002% * 2.8199% (0.17 0.02 0.02) = 0.000% HA ASN 35 - HN THR 118 22.90 +/- 0.49 0.001% * 2.2726% (0.14 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 15 26.43 +/- 1.05 0.001% * 3.8841% (0.24 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 15 21.76 +/- 0.86 0.002% * 0.9881% (0.06 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 15 28.65 +/- 0.66 0.000% * 3.8841% (0.24 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.55 A, kept. Peak 1283 (3.91, 8.18, 120.93 ppm): 15 chemical-shift based assignments, quality = 0.742, support = 4.1, residual support = 46.3: O HA PHE 60 - HN PHE 60 2.85 +/- 0.02 31.309% * 78.8673% (0.96 4.63 68.31) = 64.211% kept QB SER 117 - HN THR 118 2.49 +/- 0.24 68.515% * 20.0871% (0.36 3.15 6.83) = 35.789% kept HA LYS+ 121 - HN THR 118 7.03 +/- 0.29 0.140% * 0.0498% (0.14 0.02 7.57) = 0.000% HA PHE 60 - HN THR 118 10.70 +/- 0.41 0.012% * 0.2745% (0.77 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 11.88 +/- 0.38 0.006% * 0.1582% (0.44 0.02 0.02) = 0.000% HB THR 94 - HN PHE 60 11.00 +/- 0.40 0.010% * 0.0478% (0.13 0.02 0.02) = 0.000% HA2 GLY 51 - HN PHE 60 13.70 +/- 0.40 0.003% * 0.0786% (0.22 0.02 0.02) = 0.000% HA PHE 60 - HN GLU- 15 15.30 +/- 0.73 0.001% * 0.1354% (0.38 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 60 14.71 +/- 0.23 0.002% * 0.0618% (0.17 0.02 0.02) = 0.000% HB THR 94 - HN THR 118 13.60 +/- 0.29 0.003% * 0.0385% (0.11 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 118 20.35 +/- 0.35 0.000% * 0.0633% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN GLU- 15 24.58 +/- 0.64 0.000% * 0.0629% (0.18 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLU- 15 23.97 +/- 1.21 0.000% * 0.0246% (0.07 0.02 0.02) = 0.000% HB THR 94 - HN GLU- 15 23.34 +/- 0.95 0.000% * 0.0190% (0.05 0.02 0.02) = 0.000% HA2 GLY 51 - HN GLU- 15 27.06 +/- 1.54 0.000% * 0.0312% (0.09 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1286 (2.26, 8.18, 120.93 ppm): 30 chemical-shift based assignments, quality = 0.386, support = 2.58, residual support = 10.3: QG GLU- 15 - HN GLU- 15 3.36 +/- 0.74 49.509% * 14.0260% (0.32 2.35 10.35) = 46.348% kept QG GLU- 14 - HN GLU- 15 3.49 +/- 0.67 42.031% * 14.5274% (0.36 2.11 1.53) = 40.755% kept HG12 ILE 119 - HN THR 118 5.33 +/- 0.34 2.898% * 66.2881% (0.72 4.90 37.92) = 12.823% kept HB2 ASP- 44 - HN PHE 60 5.98 +/- 0.62 1.589% * 0.3360% (0.89 0.02 0.67) = 0.036% HG12 ILE 119 - HN PHE 60 6.27 +/- 0.28 1.072% * 0.3360% (0.89 0.02 0.02) = 0.024% HB2 ASP- 105 - HN THR 118 5.60 +/- 0.21 2.119% * 0.0409% (0.11 0.02 4.92) = 0.006% HB3 PHE 72 - HN PHE 60 8.58 +/- 0.89 0.228% * 0.3616% (0.96 0.02 8.02) = 0.006% QB MET 11 - HN GLU- 15 9.68 +/- 1.55 0.383% * 0.0508% (0.13 0.02 0.02) = 0.001% HB3 PHE 72 - HN GLU- 15 10.06 +/- 1.35 0.100% * 0.1438% (0.38 0.02 0.02) = 0.001% HB2 ASP- 44 - HN THR 118 13.71 +/- 0.40 0.010% * 0.2708% (0.72 0.02 0.02) = 0.000% QG GLU- 15 - HN PHE 60 15.15 +/- 0.78 0.006% * 0.3000% (0.79 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 60 15.81 +/- 0.48 0.004% * 0.3713% (0.98 0.02 0.02) = 0.000% HB3 PHE 72 - HN THR 118 15.90 +/- 0.80 0.004% * 0.2914% (0.77 0.02 0.02) = 0.000% QG GLU- 14 - HN PHE 60 16.42 +/- 1.43 0.003% * 0.3458% (0.91 0.02 0.02) = 0.000% HG3 MET 92 - HN PHE 60 14.61 +/- 0.46 0.007% * 0.1540% (0.41 0.02 0.02) = 0.000% HB2 ASP- 105 - HN PHE 60 12.28 +/- 0.52 0.018% * 0.0507% (0.13 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 15 15.68 +/- 0.99 0.004% * 0.1336% (0.35 0.02 0.02) = 0.000% QG GLN 90 - HN THR 118 18.64 +/- 1.70 0.002% * 0.2993% (0.79 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLU- 15 15.46 +/- 1.36 0.005% * 0.0784% (0.21 0.02 0.02) = 0.000% HG3 MET 92 - HN THR 118 17.04 +/- 0.66 0.003% * 0.1241% (0.33 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 118 20.95 +/- 1.22 0.001% * 0.2418% (0.64 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 15 19.91 +/- 0.84 0.001% * 0.1336% (0.35 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 60 20.99 +/- 0.92 0.001% * 0.1971% (0.52 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 118 23.97 +/- 1.27 0.000% * 0.2787% (0.74 0.02 0.02) = 0.000% QB MET 11 - HN PHE 60 23.84 +/- 2.36 0.000% * 0.1278% (0.34 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 15 24.75 +/- 1.36 0.000% * 0.1477% (0.39 0.02 0.02) = 0.000% HB2 GLU- 29 - HN THR 118 27.38 +/- 0.62 0.000% * 0.1589% (0.42 0.02 0.02) = 0.000% QB MET 11 - HN THR 118 29.79 +/- 2.46 0.000% * 0.1030% (0.27 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 15 23.60 +/- 0.78 0.000% * 0.0202% (0.05 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 15 29.38 +/- 1.40 0.000% * 0.0613% (0.16 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.206, support = 1.72, residual support = 7.26: O QB GLU- 15 - HN GLU- 15 3.05 +/- 0.26 83.624% * 9.5072% (0.06 2.16 10.35) = 69.334% kept QB GLU- 114 - HN THR 118 4.47 +/- 0.53 11.418% * 26.2803% (0.48 0.75 0.34) = 26.169% kept HG3 PRO 58 - HN PHE 60 6.63 +/- 0.17 0.835% * 42.8855% (0.89 0.67 0.02) = 3.123% kept HB2 LEU 115 - HN THR 118 5.88 +/- 0.27 1.816% * 8.1502% (0.69 0.16 0.02) = 1.291% kept HB2 LEU 115 - HN PHE 60 7.61 +/- 0.51 0.405% * 1.2436% (0.86 0.02 0.02) = 0.044% HB VAL 18 - HN PHE 60 8.11 +/- 0.63 0.279% * 0.3575% (0.25 0.02 3.11) = 0.009% HB2 GLN 17 - HN GLU- 15 6.62 +/- 0.62 1.070% * 0.0880% (0.06 0.02 0.68) = 0.008% HB ILE 19 - HN GLU- 15 9.03 +/- 1.01 0.187% * 0.3917% (0.27 0.02 0.02) = 0.006% HB2 LEU 67 - HN PHE 60 10.01 +/- 0.54 0.075% * 0.6979% (0.48 0.02 0.02) = 0.005% QB GLU- 114 - HN PHE 60 11.01 +/- 0.63 0.042% * 0.8696% (0.60 0.02 0.02) = 0.003% HG2 PRO 68 - HN GLU- 15 11.81 +/- 2.30 0.050% * 0.4358% (0.30 0.02 0.02) = 0.002% HB ILE 19 - HN PHE 60 12.46 +/- 0.61 0.020% * 0.9848% (0.68 0.02 0.02) = 0.002% HG3 PRO 58 - HN THR 118 13.37 +/- 0.41 0.013% * 1.0362% (0.72 0.02 0.02) = 0.001% HB VAL 18 - HN GLU- 15 10.26 +/- 0.71 0.070% * 0.1422% (0.10 0.02 0.02) = 0.001% HB2 LEU 67 - HN GLU- 15 11.56 +/- 0.77 0.031% * 0.2775% (0.19 0.02 0.02) = 0.001% HG2 PRO 68 - HN PHE 60 14.86 +/- 0.33 0.007% * 1.0957% (0.76 0.02 0.02) = 0.001% HB2 GLN 17 - HN PHE 60 11.58 +/- 0.70 0.032% * 0.2212% (0.15 0.02 0.02) = 0.001% HB2 LEU 67 - HN THR 118 14.00 +/- 0.68 0.010% * 0.5624% (0.39 0.02 0.02) = 0.000% HG2 PRO 68 - HN THR 118 18.10 +/- 1.74 0.002% * 0.8830% (0.61 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 60 15.16 +/- 0.50 0.006% * 0.2212% (0.15 0.02 0.02) = 0.000% HB ILE 19 - HN THR 118 20.25 +/- 0.44 0.001% * 0.7937% (0.55 0.02 0.02) = 0.000% HB VAL 18 - HN THR 118 17.56 +/- 1.25 0.003% * 0.2881% (0.20 0.02 0.02) = 0.000% HG3 PRO 58 - HN GLU- 15 21.20 +/- 0.79 0.001% * 0.5114% (0.35 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 15 20.35 +/- 1.47 0.001% * 0.1585% (0.11 0.02 0.02) = 0.000% HB2 LEU 115 - HN GLU- 15 24.10 +/- 0.78 0.000% * 0.4946% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 60 23.80 +/- 0.55 0.000% * 0.3986% (0.28 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 118 21.01 +/- 1.08 0.001% * 0.1783% (0.12 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 118 20.90 +/- 0.56 0.001% * 0.1783% (0.12 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 15 24.90 +/- 0.59 0.000% * 0.3458% (0.24 0.02 0.02) = 0.000% HB3 GLU- 25 - HN THR 118 30.31 +/- 0.41 0.000% * 0.3213% (0.22 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1288 (1.69, 8.20, 120.98 ppm): 30 chemical-shift based assignments, quality = 0.153, support = 0.0191, residual support = 0.197: QG1 ILE 56 - HN PHE 60 4.88 +/- 0.58 83.929% * 0.7483% (0.09 0.02 0.02) = 67.976% kept QD LYS+ 106 - HN THR 118 9.16 +/- 1.23 3.109% * 1.7847% (0.22 0.02 2.75) = 6.007% kept HG3 PRO 93 - HN PHE 60 9.50 +/- 0.44 1.811% * 2.8896% (0.36 0.02 0.02) = 5.664% kept HB2 LEU 123 - HN THR 118 9.10 +/- 0.63 2.360% * 1.7109% (0.21 0.02 0.02) = 4.370% kept HD2 LYS+ 111 - HN THR 118 9.63 +/- 0.83 1.841% * 2.0944% (0.26 0.02 0.02) = 4.172% kept HB2 LEU 73 - HN GLU- 15 13.51 +/- 1.21 0.259% * 7.8187% (0.97 0.02 0.02) = 2.195% kept QG1 ILE 56 - HN THR 118 8.22 +/- 0.29 4.324% * 0.4228% (0.05 0.02 0.02) = 1.979% kept HB2 LEU 73 - HN PHE 60 12.01 +/- 0.73 0.491% * 3.6490% (0.45 0.02 0.74) = 1.938% kept HB3 MET 92 - HN PHE 60 12.67 +/- 0.40 0.319% * 3.7811% (0.47 0.02 0.02) = 1.305% kept QD LYS+ 106 - HN PHE 60 13.47 +/- 0.54 0.213% * 3.1583% (0.39 0.02 0.02) = 0.729% HB2 LEU 123 - HN PHE 60 13.56 +/- 0.59 0.200% * 3.0277% (0.37 0.02 0.02) = 0.655% HD2 LYS+ 111 - HN PHE 60 14.42 +/- 0.62 0.136% * 3.7063% (0.46 0.02 0.02) = 0.547% QD LYS+ 99 - HN THR 118 12.84 +/- 0.49 0.292% * 1.7109% (0.21 0.02 0.02) = 0.542% QD LYS+ 99 - HN GLU- 15 17.60 +/- 1.10 0.049% * 6.4873% (0.80 0.02 0.02) = 0.346% HG3 PRO 93 - HN THR 118 13.76 +/- 0.31 0.194% * 1.6329% (0.20 0.02 0.02) = 0.343% QD LYS+ 99 - HN PHE 60 15.42 +/- 0.43 0.095% * 3.0277% (0.37 0.02 0.02) = 0.311% HB3 MET 92 - HN THR 118 14.67 +/- 0.72 0.133% * 2.1367% (0.26 0.02 0.02) = 0.308% HB2 LEU 123 - HN GLU- 15 21.62 +/- 1.09 0.014% * 6.4873% (0.80 0.02 0.02) = 0.097% QD LYS+ 102 - HN THR 118 16.50 +/- 1.01 0.069% * 1.2097% (0.15 0.02 0.02) = 0.091% QD LYS+ 38 - HN GLU- 15 18.61 +/- 1.60 0.039% * 1.8037% (0.22 0.02 0.02) = 0.076% HB2 LEU 73 - HN THR 118 18.47 +/- 0.55 0.033% * 2.0621% (0.25 0.02 0.02) = 0.073% QD LYS+ 106 - HN GLU- 15 23.53 +/- 0.99 0.008% * 6.7671% (0.84 0.02 0.02) = 0.060% QD LYS+ 102 - HN PHE 60 19.88 +/- 0.87 0.022% * 2.1407% (0.26 0.02 0.02) = 0.050% QD LYS+ 102 - HN GLU- 15 23.34 +/- 1.48 0.009% * 4.5868% (0.57 0.02 0.02) = 0.044% HG3 PRO 93 - HN GLU- 15 25.03 +/- 1.18 0.005% * 6.1915% (0.76 0.02 0.02) = 0.035% QG1 ILE 56 - HN GLU- 15 19.99 +/- 1.05 0.019% * 1.6033% (0.20 0.02 0.02) = 0.033% HB3 MET 92 - HN GLU- 15 27.48 +/- 1.11 0.003% * 8.1017% (1.00 0.02 0.02) = 0.027% HD2 LYS+ 111 - HN GLU- 15 31.13 +/- 0.80 0.001% * 7.9413% (0.98 0.02 0.02) = 0.012% QD LYS+ 38 - HN PHE 60 22.20 +/- 0.37 0.011% * 0.8418% (0.10 0.02 0.02) = 0.010% QD LYS+ 38 - HN THR 118 21.88 +/- 0.61 0.012% * 0.4757% (0.06 0.02 0.02) = 0.006% Distance limit 4.14 A violated in 14 structures by 0.67 A, eliminated. Peak unassigned. Peak 1289 (1.41, 8.20, 120.98 ppm): 33 chemical-shift based assignments, quality = 0.245, support = 2.62, residual support = 41.7: QB ALA 61 - HN PHE 60 4.13 +/- 0.08 75.994% * 72.3435% (0.25 2.63 41.87) = 99.668% kept HD3 LYS+ 121 - HN THR 118 5.86 +/- 0.90 13.393% * 0.5449% (0.24 0.02 7.57) = 0.132% HG12 ILE 19 - HN GLU- 15 7.57 +/- 0.87 2.957% * 1.8694% (0.84 0.02 0.02) = 0.100% QB ALA 12 - HN GLU- 15 7.20 +/- 0.71 3.295% * 0.8400% (0.38 0.02 0.02) = 0.050% QB ALA 110 - HN PHE 60 8.32 +/- 0.51 1.235% * 0.7983% (0.36 0.02 0.02) = 0.018% HB3 LYS+ 74 - HN PHE 60 9.86 +/- 0.91 0.517% * 0.9368% (0.42 0.02 0.02) = 0.009% QG LYS+ 66 - HN PHE 60 8.71 +/- 0.83 1.030% * 0.2325% (0.10 0.02 0.02) = 0.004% QB ALA 61 - HN GLU- 15 11.98 +/- 0.70 0.140% * 1.1775% (0.53 0.02 0.02) = 0.003% QB ALA 110 - HN THR 118 10.15 +/- 0.26 0.354% * 0.4511% (0.20 0.02 0.02) = 0.003% HB3 LYS+ 74 - HN GLU- 15 13.31 +/- 1.02 0.078% * 2.0072% (0.90 0.02 0.02) = 0.003% HB3 LEU 67 - HN GLU- 15 11.56 +/- 1.02 0.180% * 0.8400% (0.38 0.02 0.02) = 0.003% HB3 LEU 67 - HN PHE 60 11.38 +/- 0.62 0.182% * 0.3920% (0.18 0.02 0.02) = 0.001% HD3 LYS+ 121 - HN PHE 60 14.60 +/- 1.08 0.045% * 0.9642% (0.43 0.02 0.02) = 0.001% HG12 ILE 19 - HN PHE 60 14.31 +/- 0.65 0.048% * 0.8725% (0.39 0.02 0.02) = 0.001% QB LEU 98 - HN PHE 60 14.01 +/- 0.54 0.052% * 0.6757% (0.30 0.02 0.02) = 0.001% QG LYS+ 66 - HN GLU- 15 13.66 +/- 0.72 0.061% * 0.4983% (0.22 0.02 0.02) = 0.001% QB ALA 61 - HN THR 118 12.68 +/- 0.25 0.092% * 0.3105% (0.14 0.02 0.02) = 0.001% QB LEU 98 - HN GLU- 15 17.07 +/- 1.41 0.018% * 1.4478% (0.65 0.02 0.02) = 0.000% QG LYS+ 66 - HN THR 118 11.64 +/- 0.59 0.165% * 0.1314% (0.06 0.02 0.02) = 0.000% QB LEU 98 - HN THR 118 13.81 +/- 0.19 0.055% * 0.3818% (0.17 0.02 0.02) = 0.000% HB2 LEU 80 - HN PHE 60 17.74 +/- 1.19 0.013% * 1.0353% (0.46 0.02 0.02) = 0.000% HG LEU 80 - HN PHE 60 17.23 +/- 1.34 0.016% * 0.7585% (0.34 0.02 0.02) = 0.000% HB3 LEU 67 - HN THR 118 14.67 +/- 0.73 0.041% * 0.2215% (0.10 0.02 0.02) = 0.000% HG LEU 80 - HN GLU- 15 20.53 +/- 1.21 0.005% * 1.6252% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLU- 15 21.98 +/- 1.20 0.004% * 2.2183% (0.99 0.02 0.02) = 0.000% QB ALA 110 - HN GLU- 15 22.11 +/- 0.91 0.003% * 1.7104% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN THR 118 19.06 +/- 0.54 0.008% * 0.5294% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLU- 15 25.24 +/- 1.86 0.002% * 2.0660% (0.92 0.02 0.02) = 0.000% QB ALA 12 - HN PHE 60 20.41 +/- 1.63 0.006% * 0.3920% (0.18 0.02 0.02) = 0.000% HG12 ILE 19 - HN THR 118 22.25 +/- 0.69 0.003% * 0.4930% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - HN THR 118 23.27 +/- 0.82 0.002% * 0.5850% (0.26 0.02 0.02) = 0.000% HG LEU 80 - HN THR 118 23.59 +/- 1.10 0.002% * 0.4286% (0.19 0.02 0.02) = 0.000% QB ALA 12 - HN THR 118 26.37 +/- 1.48 0.001% * 0.2215% (0.10 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.01 A, kept. Peak 1291 (1.28, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.895, support = 3.82, residual support = 26.0: O QB ALA 34 - HN ALA 34 2.07 +/- 0.08 99.372% * 96.3287% (0.89 3.82 26.04) = 99.998% kept QG2 THR 23 - HN LEU 80 5.19 +/- 0.16 0.406% * 0.4989% (0.89 0.02 9.56) = 0.002% QG2 THR 77 - HN LEU 80 6.78 +/- 0.90 0.126% * 0.1121% (0.20 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 34 7.10 +/- 0.61 0.070% * 0.1563% (0.28 0.02 3.98) = 0.000% HG3 LYS+ 38 - HN ALA 34 8.64 +/- 0.36 0.020% * 0.2957% (0.52 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 13.52 +/- 0.94 0.001% * 0.3655% (0.65 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 14.47 +/- 0.27 0.001% * 0.5571% (0.99 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 80 11.87 +/- 0.55 0.003% * 0.1400% (0.25 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 14.55 +/- 0.53 0.001% * 0.4515% (0.80 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 17.77 +/- 0.52 0.000% * 0.4081% (0.72 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 16.67 +/- 0.46 0.000% * 0.1251% (0.22 0.02 0.02) = 0.000% QG2 THR 39 - HN LEU 80 19.58 +/- 0.51 0.000% * 0.1400% (0.25 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 34 21.18 +/- 0.63 0.000% * 0.1563% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN LEU 80 24.96 +/- 0.93 0.000% * 0.2648% (0.47 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 1292 (4.12, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.563, support = 3.64, residual support = 26.2: O HA ALA 34 - HN ALA 34 2.77 +/- 0.01 97.016% * 46.1951% (0.56 3.62 26.04) = 97.614% kept HA LYS+ 81 - HN LEU 80 5.21 +/- 0.12 2.207% * 49.5540% (0.47 4.67 32.52) = 2.382% kept HA ASN 28 - HN ALA 34 7.52 +/- 0.22 0.246% * 0.3445% (0.76 0.02 0.02) = 0.002% HA GLU- 36 - HN ALA 34 6.88 +/- 0.03 0.411% * 0.1853% (0.41 0.02 0.02) = 0.002% HA1 GLY 101 - HN ALA 34 9.29 +/- 1.40 0.094% * 0.1692% (0.37 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 80 11.43 +/- 0.41 0.020% * 0.3086% (0.68 0.02 1.58) = 0.000% HA ARG+ 54 - HN LEU 80 18.87 +/- 1.35 0.001% * 0.3958% (0.88 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 21.70 +/- 1.43 0.000% * 0.4161% (0.92 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 19.57 +/- 0.63 0.001% * 0.2286% (0.51 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 20.09 +/- 0.54 0.001% * 0.2372% (0.52 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 21.81 +/- 0.52 0.000% * 0.3273% (0.72 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 21.81 +/- 1.01 0.000% * 0.2932% (0.65 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 20.15 +/- 1.36 0.001% * 0.1515% (0.34 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 25.76 +/- 0.77 0.000% * 0.4419% (0.98 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 23.41 +/- 0.49 0.000% * 0.1660% (0.37 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 25.55 +/- 0.52 0.000% * 0.1124% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 25.50 +/- 1.08 0.000% * 0.1007% (0.22 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 31.77 +/- 1.22 0.000% * 0.3727% (0.82 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1293 (4.00, 8.08, 121.56 ppm): 22 chemical-shift based assignments, quality = 0.961, support = 6.77, residual support = 45.3: O HA LYS+ 33 - HN ALA 34 3.63 +/- 0.01 79.613% * 77.3536% (0.99 6.85 47.32) = 95.721% kept HA GLN 32 - HN ALA 34 4.86 +/- 0.08 13.835% * 19.8355% (0.34 5.10 0.39) = 4.266% kept HB2 SER 82 - HN LEU 80 6.83 +/- 0.61 2.077% * 0.1932% (0.85 0.02 0.02) = 0.006% HA GLU- 29 - HN ALA 34 7.27 +/- 0.24 1.265% * 0.2260% (0.99 0.02 0.02) = 0.004% HB2 SER 37 - HN ALA 34 6.54 +/- 0.51 2.661% * 0.0399% (0.17 0.02 1.37) = 0.002% HA VAL 70 - HN ALA 34 9.57 +/- 0.56 0.259% * 0.1826% (0.80 0.02 0.02) = 0.001% HA SER 48 - HN LEU 80 11.01 +/- 1.12 0.126% * 0.1239% (0.54 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 34 12.05 +/- 0.39 0.061% * 0.2235% (0.98 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 14.12 +/- 0.36 0.023% * 0.2024% (0.89 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 13.13 +/- 0.45 0.036% * 0.0766% (0.34 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 16.24 +/- 0.83 0.010% * 0.2002% (0.88 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 19.23 +/- 0.88 0.004% * 0.2157% (0.94 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 19.81 +/- 0.55 0.003% * 0.2024% (0.89 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 15.91 +/- 1.18 0.013% * 0.0404% (0.18 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 17.74 +/- 0.46 0.006% * 0.0697% (0.30 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 22.23 +/- 0.62 0.002% * 0.1635% (0.72 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 23.66 +/- 0.52 0.001% * 0.1826% (0.80 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 21.46 +/- 0.46 0.002% * 0.0856% (0.37 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 24.38 +/- 0.79 0.001% * 0.1383% (0.61 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 25.47 +/- 0.99 0.001% * 0.1635% (0.72 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 23.63 +/- 1.03 0.001% * 0.0358% (0.16 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 26.43 +/- 0.54 0.001% * 0.0451% (0.20 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1294 (1.37, 8.08, 121.56 ppm): 30 chemical-shift based assignments, quality = 0.762, support = 5.77, residual support = 47.3: HG3 LYS+ 33 - HN ALA 34 3.37 +/- 0.25 94.295% * 92.8909% (0.76 5.77 47.32) = 99.985% kept QB ALA 84 - HN LEU 80 5.74 +/- 0.37 4.407% * 0.2288% (0.54 0.02 0.02) = 0.012% HB3 LEU 73 - HN ALA 34 8.47 +/- 0.45 0.409% * 0.3777% (0.89 0.02 0.02) = 0.002% QB LEU 98 - HN ALA 34 8.41 +/- 0.51 0.423% * 0.0738% (0.17 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 34 11.25 +/- 0.36 0.074% * 0.3518% (0.83 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 80 11.61 +/- 0.71 0.066% * 0.3383% (0.80 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 34 11.06 +/- 0.95 0.083% * 0.2050% (0.49 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 34 12.93 +/- 2.86 0.098% * 0.1581% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 34 14.53 +/- 1.28 0.017% * 0.3888% (0.92 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 80 12.90 +/- 1.28 0.039% * 0.0941% (0.22 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 80 15.39 +/- 1.21 0.012% * 0.2440% (0.58 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 34 15.91 +/- 0.42 0.009% * 0.2554% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 34 18.09 +/- 0.53 0.004% * 0.4202% (1.00 0.02 0.02) = 0.000% HB VAL 42 - HN LEU 80 17.40 +/- 0.89 0.006% * 0.3151% (0.75 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 80 18.77 +/- 1.37 0.004% * 0.2883% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 34 18.87 +/- 0.99 0.003% * 0.3518% (0.83 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 80 16.89 +/- 0.76 0.006% * 0.1836% (0.44 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 34 15.47 +/- 0.52 0.011% * 0.1050% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 80 20.18 +/- 0.74 0.002% * 0.3764% (0.89 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 34 18.58 +/- 1.63 0.004% * 0.1581% (0.37 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 34 16.46 +/- 0.97 0.008% * 0.0738% (0.17 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 80 16.19 +/- 0.44 0.008% * 0.0661% (0.16 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 34 21.71 +/- 0.54 0.001% * 0.2724% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 80 22.87 +/- 1.17 0.001% * 0.3151% (0.75 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 80 21.55 +/- 2.48 0.002% * 0.1416% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 80 24.49 +/- 1.23 0.001% * 0.3482% (0.82 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 80 25.75 +/- 1.06 0.001% * 0.3640% (0.86 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 80 20.16 +/- 1.03 0.002% * 0.0661% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 34 28.85 +/- 0.54 0.000% * 0.4064% (0.96 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 80 26.98 +/- 1.26 0.000% * 0.1416% (0.34 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 2 structures by 0.24 A, kept. Peak 1295 (1.87, 8.08, 121.56 ppm): 26 chemical-shift based assignments, quality = 0.725, support = 5.98, residual support = 47.1: QB LYS+ 33 - HN ALA 34 2.75 +/- 0.17 96.344% * 53.5960% (0.72 6.00 47.32) = 98.771% kept QB LYS+ 81 - HN LEU 80 5.60 +/- 0.32 1.499% * 42.6403% (0.78 4.46 32.52) = 1.222% kept HB3 GLN 30 - HN ALA 34 5.39 +/- 0.37 2.012% * 0.1690% (0.69 0.02 0.43) = 0.007% HB3 LYS+ 38 - HN ALA 34 9.44 +/- 0.36 0.063% * 0.2134% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 80 10.50 +/- 1.66 0.046% * 0.1764% (0.72 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 12.36 +/- 0.45 0.013% * 0.1514% (0.61 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 15.74 +/- 0.56 0.003% * 0.2206% (0.89 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 16.02 +/- 0.75 0.003% * 0.1976% (0.80 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 15.16 +/- 0.70 0.004% * 0.1294% (0.52 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 15.54 +/- 1.21 0.004% * 0.1159% (0.47 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 16.31 +/- 0.67 0.002% * 0.1600% (0.65 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 18.29 +/- 1.21 0.001% * 0.2126% (0.86 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 16.69 +/- 0.70 0.002% * 0.1197% (0.49 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 17.65 +/- 0.51 0.001% * 0.1492% (0.61 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 19.55 +/- 0.58 0.001% * 0.2134% (0.87 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 19.42 +/- 1.67 0.001% * 0.1247% (0.51 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 20.12 +/- 0.72 0.001% * 0.1159% (0.47 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 22.77 +/- 1.23 0.000% * 0.1970% (0.80 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 23.55 +/- 0.59 0.000% * 0.2374% (0.96 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 22.45 +/- 0.88 0.000% * 0.1336% (0.54 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 25.35 +/- 0.46 0.000% * 0.1911% (0.78 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 22.87 +/- 1.22 0.000% * 0.0752% (0.30 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 25.43 +/- 0.45 0.000% * 0.1294% (0.52 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 24.04 +/- 0.63 0.000% * 0.0839% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 27.53 +/- 0.85 0.000% * 0.1393% (0.56 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 27.80 +/- 0.69 0.000% * 0.1073% (0.44 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1296 (4.83, 8.09, 121.65 ppm): 10 chemical-shift based assignments, quality = 0.5, support = 7.59, residual support = 82.3: O HA LEU 80 - HN LEU 80 2.57 +/- 0.26 94.521% * 50.4823% (0.50 7.70 83.60) = 98.300% kept HA THR 23 - HN LEU 80 4.32 +/- 0.21 4.637% * 13.7857% (0.85 1.23 9.56) = 1.317% kept HA ASP- 78 - HN LEU 80 6.56 +/- 0.50 0.531% * 34.9828% (0.94 2.81 1.24) = 0.383% HB THR 23 - HN LEU 80 6.77 +/- 0.24 0.305% * 0.0935% (0.36 0.02 9.56) = 0.001% HA THR 23 - HN ALA 34 15.76 +/- 0.21 0.002% * 0.1847% (0.70 0.02 0.02) = 0.000% HB THR 23 - HN ALA 34 15.31 +/- 0.36 0.002% * 0.0773% (0.29 0.02 0.02) = 0.000% HA LEU 80 - HN ALA 34 17.25 +/- 0.93 0.001% * 0.1084% (0.41 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 23.02 +/- 0.50 0.000% * 0.2055% (0.78 0.02 0.02) = 0.000% HA ASP- 105 - HN ALA 34 18.55 +/- 0.49 0.001% * 0.0361% (0.14 0.02 0.02) = 0.000% HA ASP- 105 - HN LEU 80 22.53 +/- 0.75 0.000% * 0.0436% (0.17 0.02 0.02) = 0.000% Distance limit 3.79 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 = 5.4, residual support = 48.3: O HA GLU- 79 - HN LEU 80 3.27 +/- 0.33 98.189% * 95.9951% (0.76 5.40 48.32) = 99.997% kept HB THR 77 - HN LEU 80 7.71 +/- 0.88 1.161% * 0.1371% (0.29 0.02 0.02) = 0.002% HA THR 39 - HN ALA 34 8.50 +/- 0.49 0.385% * 0.3186% (0.68 0.02 3.98) = 0.001% HA SER 85 - HN LEU 80 11.06 +/- 0.26 0.079% * 0.1371% (0.29 0.02 0.02) = 0.000% HA MET 11 - HN ALA 34 17.03 +/- 3.69 0.075% * 0.0818% (0.17 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 80 12.47 +/- 0.88 0.049% * 0.1108% (0.24 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 34 13.43 +/- 0.52 0.024% * 0.1510% (0.32 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 80 16.84 +/- 1.14 0.008% * 0.4355% (0.93 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 80 18.28 +/- 1.14 0.005% * 0.4203% (0.89 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 34 14.79 +/- 0.34 0.013% * 0.0916% (0.20 0.02 0.02) = 0.000% HA ALA 57 - HN ALA 34 20.67 +/- 0.64 0.002% * 0.3601% (0.77 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 34 20.43 +/- 0.66 0.002% * 0.2941% (0.63 0.02 0.02) = 0.000% HA ILE 103 - HN LEU 80 19.97 +/- 0.56 0.002% * 0.1827% (0.39 0.02 0.02) = 0.000% HA THR 39 - HN LEU 80 23.95 +/- 0.49 0.001% * 0.3854% (0.82 0.02 0.02) = 0.000% HA SER 85 - HN ALA 34 20.84 +/- 0.48 0.002% * 0.1134% (0.24 0.02 0.02) = 0.000% HB THR 77 - HN ALA 34 21.59 +/- 0.54 0.001% * 0.1134% (0.24 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 34 29.21 +/- 0.54 0.000% * 0.3475% (0.74 0.02 0.02) = 0.000% HA MET 11 - HN LEU 80 28.29 +/- 3.84 0.001% * 0.0989% (0.21 0.02 0.02) = 0.000% HA SER 117 - HN ALA 34 25.39 +/- 0.56 0.001% * 0.1021% (0.22 0.02 0.02) = 0.000% HA SER 117 - HN LEU 80 28.29 +/- 0.97 0.000% * 0.1235% (0.26 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1298 (2.15, 8.09, 121.65 ppm): 12 chemical-shift based assignments, quality = 0.79, support = 5.49, residual support = 48.3: HB3 GLU- 79 - HN LEU 80 2.33 +/- 0.60 97.819% * 96.7127% (0.79 5.49 48.32) = 99.993% kept QB GLU- 36 - HN ALA 34 5.16 +/- 0.16 1.877% * 0.3126% (0.70 0.02 0.02) = 0.006% HB3 GLU- 29 - HN ALA 34 8.12 +/- 0.46 0.135% * 0.3478% (0.78 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 9.80 +/- 0.69 0.057% * 0.2664% (0.60 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 10.65 +/- 1.47 0.035% * 0.3891% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 34 9.21 +/- 0.27 0.058% * 0.1076% (0.24 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 12.40 +/- 0.43 0.010% * 0.3222% (0.72 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 13.63 +/- 0.79 0.006% * 0.4206% (0.94 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 18.08 +/- 0.92 0.001% * 0.2911% (0.65 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 19.91 +/- 0.49 0.001% * 0.3781% (0.85 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 23.78 +/- 0.81 0.000% * 0.3217% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LEU 80 25.81 +/- 0.45 0.000% * 0.1301% (0.29 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1300 (8.37, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.799, support = 4.01, residual support = 18.6: T HN ASN 35 - HN ALA 34 2.69 +/- 0.03 99.982% * 98.7794% (0.80 10.00 4.01 18.62) = 100.000% kept HN ALA 12 - HN ALA 34 16.08 +/- 3.44 0.011% * 0.1223% (0.99 1.00 0.02 0.02) = 0.000% T HN ASN 35 - HN LEU 80 18.82 +/- 0.49 0.001% * 0.8847% (0.72 10.00 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 14.33 +/- 0.49 0.004% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 17.91 +/- 0.70 0.001% * 0.0246% (0.20 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 26.99 +/- 3.00 0.000% * 0.1095% (0.89 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 23.24 +/- 1.11 0.000% * 0.0246% (0.20 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 24.47 +/- 0.53 0.000% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1301 (7.29, 8.08, 121.56 ppm): 10 chemical-shift based assignments, quality = 0.892, support = 5.11, residual support = 32.5: HN LYS+ 81 - HN LEU 80 3.53 +/- 0.39 98.902% * 98.3397% (0.89 5.11 32.52) = 99.999% kept HE3 TRP 27 - HN ALA 34 8.50 +/- 0.20 0.607% * 0.0959% (0.22 0.02 0.02) = 0.001% HE3 TRP 27 - HN LEU 80 9.31 +/- 0.67 0.401% * 0.0859% (0.20 0.02 8.90) = 0.000% QD PHE 60 - HN ALA 34 13.75 +/- 0.85 0.037% * 0.3449% (0.80 0.02 0.02) = 0.000% QD PHE 60 - HN LEU 80 14.11 +/- 0.92 0.035% * 0.3089% (0.72 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 19.61 +/- 0.72 0.004% * 0.4297% (1.00 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 17.66 +/- 0.55 0.008% * 0.1329% (0.31 0.02 0.02) = 0.000% QD PHE 55 - HN LEU 80 20.27 +/- 1.11 0.004% * 0.0676% (0.16 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 23.82 +/- 0.84 0.001% * 0.1191% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 34 24.60 +/- 0.68 0.001% * 0.0754% (0.17 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.01 A, kept. Peak 1302 (3.85, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.647, support = 0.967, residual support = 1.35: HA GLN 30 - HN ALA 34 4.32 +/- 0.34 63.045% * 14.9048% (0.80 0.45 0.43) = 47.133% kept HB3 SER 37 - HN ALA 34 5.07 +/- 0.34 24.781% * 27.0449% (0.45 1.45 1.37) = 33.617% kept HB THR 39 - HN ALA 34 6.32 +/- 0.73 9.170% * 37.8450% (0.61 1.50 3.98) = 17.407% kept HB3 SER 82 - HN LEU 80 7.48 +/- 0.51 2.587% * 14.1241% (0.82 0.41 0.02) = 1.833% kept HA ILE 89 - HN LEU 80 11.69 +/- 0.62 0.172% * 0.3341% (0.40 0.02 0.02) = 0.003% QB SER 13 - HN ALA 34 14.23 +/- 2.64 0.099% * 0.5382% (0.65 0.02 0.02) = 0.003% HA GLN 30 - HN LEU 80 14.70 +/- 0.42 0.042% * 0.5967% (0.72 0.02 0.02) = 0.001% HB2 CYS 53 - HN LEU 80 14.96 +/- 1.29 0.046% * 0.2797% (0.34 0.02 0.02) = 0.001% HD3 PRO 52 - HN LEU 80 17.21 +/- 1.18 0.018% * 0.6464% (0.78 0.02 0.02) = 0.001% HB3 SER 82 - HN ALA 34 18.07 +/- 1.06 0.012% * 0.7680% (0.92 0.02 0.02) = 0.000% HA ILE 89 - HN ALA 34 20.27 +/- 0.52 0.006% * 0.3730% (0.45 0.02 0.02) = 0.000% QB SER 13 - HN LEU 80 22.78 +/- 2.50 0.004% * 0.4820% (0.58 0.02 0.02) = 0.000% HB THR 39 - HN LEU 80 22.08 +/- 0.68 0.004% * 0.4520% (0.54 0.02 0.02) = 0.000% HB3 SER 37 - HN LEU 80 22.23 +/- 0.88 0.003% * 0.3341% (0.40 0.02 0.02) = 0.000% HB2 CYS 53 - HN ALA 34 23.35 +/- 0.66 0.003% * 0.3122% (0.37 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 34 28.11 +/- 0.54 0.001% * 0.7217% (0.87 0.02 0.02) = 0.000% HB THR 118 - HN ALA 34 21.38 +/- 0.56 0.005% * 0.1284% (0.15 0.02 0.02) = 0.000% HB THR 118 - HN LEU 80 23.13 +/- 0.96 0.003% * 0.1150% (0.14 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.01 A, kept. Peak 1303 (3.60, 8.08, 121.56 ppm): 4 chemical-shift based assignments, quality = 0.762, support = 1.74, residual support = 5.02: HA LEU 31 - HN ALA 34 3.17 +/- 0.11 93.331% * 97.9421% (0.76 1.74 5.02) = 99.964% kept HA THR 77 - HN LEU 80 5.44 +/- 0.99 6.658% * 0.4956% (0.34 0.02 0.02) = 0.036% HA LEU 31 - HN LEU 80 15.07 +/- 0.56 0.009% * 1.0091% (0.68 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 19.38 +/- 0.48 0.002% * 0.5533% (0.37 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1304 (4.85, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.251, support = 1.75, residual support = 6.79: HA THR 23 - HN LEU 80 4.32 +/- 0.21 85.337% * 14.3673% (0.18 1.23 9.56) = 64.862% kept HA ASP- 78 - HN LEU 80 6.56 +/- 0.50 8.434% * 74.2394% (0.40 2.81 1.24) = 33.123% kept HA VAL 41 - HN ALA 34 7.25 +/- 0.46 4.231% * 8.6276% (0.17 0.75 9.20) = 1.931% kept HA PHE 45 - HN LEU 80 8.66 +/- 1.01 1.908% * 0.8082% (0.61 0.02 0.02) = 0.082% HA PHE 45 - HN ALA 34 16.11 +/- 0.50 0.033% * 0.9024% (0.69 0.02 0.02) = 0.002% HA THR 23 - HN ALA 34 15.76 +/- 0.21 0.037% * 0.2600% (0.20 0.02 0.02) = 0.001% HA VAL 41 - HN LEU 80 17.95 +/- 0.62 0.017% * 0.2061% (0.16 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 23.02 +/- 0.50 0.004% * 0.5890% (0.45 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 1 structures by 0.34 A, kept. Peak 1305 (2.91, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.625, support = 4.13, residual support = 29.2: QE LYS+ 33 - HN ALA 34 4.68 +/- 0.38 51.523% * 35.9001% (0.52 5.14 47.32) = 60.634% kept HB2 ASP- 76 - HN LEU 80 5.05 +/- 0.93 39.329% * 22.8213% (0.75 2.30 1.21) = 29.422% kept HB2 ASP- 78 - HN LEU 80 6.34 +/- 0.46 7.601% * 39.8911% (0.88 3.42 1.24) = 9.939% kept HB2 ASN 28 - HN ALA 34 9.24 +/- 0.19 0.773% * 0.1091% (0.41 0.02 0.02) = 0.003% HB2 ASN 69 - HN ALA 34 13.00 +/- 1.25 0.120% * 0.1928% (0.72 0.02 0.02) = 0.001% HB2 ASN 28 - HN LEU 80 11.82 +/- 0.45 0.189% * 0.0978% (0.37 0.02 1.58) = 0.001% HB2 ASP- 86 - HN LEU 80 10.43 +/- 0.36 0.367% * 0.0322% (0.12 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ALA 34 18.61 +/- 0.63 0.012% * 0.2218% (0.83 0.02 0.02) = 0.000% QE LYS+ 33 - HN LEU 80 17.22 +/- 1.37 0.020% * 0.1251% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 17.76 +/- 1.76 0.019% * 0.0738% (0.28 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 15.48 +/- 0.53 0.036% * 0.0359% (0.14 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 22.16 +/- 0.69 0.004% * 0.2602% (0.98 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 20.99 +/- 1.73 0.006% * 0.0661% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 26.67 +/- 0.81 0.001% * 0.1727% (0.65 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.12 A, kept. Peak 1306 (2.33, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.435, support = 5.36, residual support = 48.3: HB2 GLU- 79 - HN LEU 80 2.88 +/- 0.71 99.085% * 94.5250% (0.44 5.36 48.32) = 99.997% kept HG3 GLU- 36 - HN ALA 34 7.09 +/- 0.37 0.836% * 0.2757% (0.34 0.02 0.02) = 0.002% HG3 GLU- 25 - HN LEU 80 11.67 +/- 0.58 0.051% * 0.7097% (0.88 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ALA 34 14.62 +/- 0.31 0.011% * 0.7923% (0.98 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 16.17 +/- 1.09 0.005% * 0.6280% (0.78 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 80 16.23 +/- 2.28 0.005% * 0.2470% (0.30 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 18.63 +/- 0.77 0.002% * 0.3934% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 20.41 +/- 1.08 0.001% * 0.2976% (0.37 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 21.87 +/- 1.04 0.001% * 0.3323% (0.41 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 26.16 +/- 0.68 0.000% * 0.7012% (0.87 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 23.73 +/- 0.81 0.001% * 0.3034% (0.37 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 23.00 +/- 1.10 0.001% * 0.2717% (0.34 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 23.53 +/- 0.81 0.001% * 0.2470% (0.30 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 26.05 +/- 1.02 0.000% * 0.2757% (0.34 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.05 A, kept. Peak 1307 (2.14, 8.08, 121.56 ppm): 16 chemical-shift based assignments, quality = 0.775, support = 5.49, residual support = 48.3: HB3 GLU- 79 - HN LEU 80 2.33 +/- 0.60 94.479% * 97.3087% (0.78 5.49 48.32) = 99.990% kept QB GLU- 36 - HN ALA 34 5.16 +/- 0.16 1.690% * 0.3651% (0.80 0.02 0.02) = 0.007% QB GLN 32 - HN ALA 34 5.02 +/- 0.14 2.153% * 0.0799% (0.17 0.02 0.39) = 0.002% HB VAL 24 - HN LEU 80 5.56 +/- 0.97 1.432% * 0.0909% (0.20 0.02 11.52) = 0.001% HB3 GLU- 29 - HN ALA 34 8.12 +/- 0.46 0.122% * 0.2220% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 10.65 +/- 1.47 0.032% * 0.1261% (0.28 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 9.80 +/- 0.69 0.051% * 0.0799% (0.17 0.02 0.02) = 0.000% HG3 GLU- 100 - HN ALA 34 11.11 +/- 0.78 0.018% * 0.2220% (0.49 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 13.63 +/- 0.79 0.006% * 0.1988% (0.44 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 12.40 +/- 0.43 0.009% * 0.0715% (0.16 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 18.08 +/- 0.92 0.001% * 0.3955% (0.87 0.02 0.02) = 0.000% HB VAL 24 - HN ALA 34 14.97 +/- 0.24 0.003% * 0.1015% (0.22 0.02 0.02) = 0.000% QB GLN 32 - HN LEU 80 15.21 +/- 0.46 0.003% * 0.0715% (0.16 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 19.91 +/- 0.49 0.001% * 0.3270% (0.72 0.02 0.02) = 0.000% HG3 GLU- 100 - HN LEU 80 24.82 +/- 0.49 0.000% * 0.1988% (0.44 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 23.78 +/- 0.81 0.000% * 0.1407% (0.31 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1308 (0.43, 8.08, 121.56 ppm): 4 chemical-shift based assignments, quality = 0.682, support = 0.172, residual support = 0.172: QG1 VAL 75 - HN LEU 80 4.63 +/- 1.02 99.076% * 70.1165% (0.68 0.17 0.17) = 99.878% kept QG1 VAL 75 - HN ALA 34 12.16 +/- 0.77 0.849% * 9.0837% (0.76 0.02 0.02) = 0.111% QD1 LEU 115 - HN LEU 80 18.91 +/- 1.48 0.045% * 9.8276% (0.82 0.02 0.02) = 0.006% QD1 LEU 115 - HN ALA 34 20.18 +/- 1.02 0.030% * 10.9723% (0.92 0.02 0.02) = 0.005% Distance limit 4.42 A violated in 6 structures by 0.52 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 = 0.285, support = 7.35, residual support = 83.6: QD1 LEU 80 - HN LEU 80 2.37 +/- 0.60 67.804% * 31.1630% (0.18 7.64 83.60) = 51.602% kept QD2 LEU 80 - HN LEU 80 3.05 +/- 0.89 30.395% * 65.1868% (0.40 7.05 83.60) = 48.387% kept QD1 LEU 73 - HN ALA 34 4.83 +/- 0.21 0.731% * 0.3845% (0.83 0.02 0.02) = 0.007% QG2 VAL 41 - HN ALA 34 4.55 +/- 0.45 1.012% * 0.1570% (0.34 0.02 9.20) = 0.004% QD2 LEU 98 - HN ALA 34 7.88 +/- 0.57 0.035% * 0.0911% (0.20 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 80 10.36 +/- 0.47 0.007% * 0.3444% (0.75 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 34 11.75 +/- 0.61 0.004% * 0.2064% (0.45 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 13.76 +/- 0.49 0.001% * 0.3845% (0.83 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 14.18 +/- 0.97 0.001% * 0.4128% (0.89 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 80 12.88 +/- 0.68 0.002% * 0.1406% (0.30 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 34 12.37 +/- 0.73 0.002% * 0.1148% (0.25 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 34 12.84 +/- 1.09 0.002% * 0.0911% (0.20 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 80 12.90 +/- 0.50 0.002% * 0.0816% (0.18 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 16.52 +/- 0.75 0.000% * 0.3444% (0.75 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 18.61 +/- 0.79 0.000% * 0.3697% (0.80 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 19.06 +/- 0.60 0.000% * 0.2240% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 19.03 +/- 0.88 0.000% * 0.2007% (0.44 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 20.67 +/- 0.78 0.000% * 0.1028% (0.22 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1310 (0.82, 8.08, 121.56 ppm): 6 chemical-shift based assignments, quality = 0.705, support = 0.02, residual support = 0.02: QD2 LEU 123 - HN ALA 34 18.73 +/- 0.82 23.938% * 31.5414% (1.00 0.02 0.02) = 50.380% kept HB3 LEU 104 - HN ALA 34 16.48 +/- 0.58 50.743% * 7.0378% (0.22 0.02 0.02) = 23.829% kept HG3 LYS+ 121 - HN ALA 34 20.77 +/- 0.65 12.912% * 14.1725% (0.45 0.02 0.02) = 12.210% kept QD2 LEU 123 - HN LEU 80 24.42 +/- 0.93 4.929% * 28.2508% (0.89 0.02 0.02) = 9.292% kept HG3 LYS+ 121 - HN LEU 80 27.04 +/- 1.02 2.684% * 12.6939% (0.40 0.02 0.02) = 2.273% kept HB3 LEU 104 - HN LEU 80 24.45 +/- 0.61 4.793% * 6.3036% (0.20 0.02 0.02) = 2.016% kept Distance limit 4.24 A violated in 20 structures by 10.45 A, eliminated. Peak unassigned. Peak 1311 (1.87, 8.09, 121.65 ppm): 26 chemical-shift based assignments, quality = 0.743, support = 5.98, residual support = 47.1: QB LYS+ 33 - HN ALA 34 2.75 +/- 0.17 96.344% * 49.6464% (0.74 6.00 47.32) = 98.543% kept QB LYS+ 81 - HN LEU 80 5.60 +/- 0.32 1.499% * 47.0949% (0.94 4.46 32.52) = 1.454% kept HB3 GLN 30 - HN ALA 34 5.39 +/- 0.37 2.012% * 0.0719% (0.32 0.02 0.43) = 0.003% HB3 GLN 90 - HN LEU 80 10.50 +/- 1.66 0.046% * 0.2074% (0.93 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 34 9.44 +/- 0.36 0.063% * 0.1061% (0.47 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 12.36 +/- 0.45 0.013% * 0.0870% (0.39 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 16.02 +/- 0.75 0.003% * 0.2116% (0.95 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 15.16 +/- 0.70 0.004% * 0.1401% (0.63 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 15.74 +/- 0.56 0.003% * 0.1749% (0.78 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 16.31 +/- 0.67 0.002% * 0.2001% (0.89 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 16.69 +/- 0.70 0.002% * 0.1337% (0.60 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 17.65 +/- 0.51 0.001% * 0.1517% (0.68 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 15.54 +/- 1.21 0.004% * 0.0588% (0.26 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 18.29 +/- 1.21 0.001% * 0.1617% (0.72 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 19.42 +/- 1.67 0.001% * 0.1767% (0.79 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 19.55 +/- 0.58 0.001% * 0.1745% (0.78 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 20.12 +/- 0.72 0.001% * 0.1694% (0.76 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 22.45 +/- 0.88 0.000% * 0.1835% (0.82 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 22.77 +/- 1.23 0.000% * 0.1715% (0.77 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 23.55 +/- 0.59 0.000% * 0.1337% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 25.35 +/- 0.46 0.000% * 0.1283% (0.57 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 27.80 +/- 0.69 0.000% * 0.1617% (0.72 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 27.53 +/- 0.85 0.000% * 0.1461% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 22.87 +/- 1.22 0.000% * 0.0326% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 25.43 +/- 0.45 0.000% * 0.0486% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 24.04 +/- 0.63 0.000% * 0.0270% (0.12 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1312 (1.29, 8.09, 121.65 ppm): 12 chemical-shift based assignments, quality = 0.241, support = 3.82, residual support = 26.0: O QB ALA 34 - HN ALA 34 2.07 +/- 0.08 99.436% * 91.8870% (0.24 3.82 26.04) = 99.992% kept QG2 THR 23 - HN LEU 80 5.19 +/- 0.16 0.407% * 1.2188% (0.61 0.02 9.56) = 0.005% QG2 THR 77 - HN LEU 80 6.78 +/- 0.90 0.126% * 1.5087% (0.76 0.02 0.02) = 0.002% HG2 LYS+ 38 - HN ALA 34 8.27 +/- 0.38 0.026% * 0.2404% (0.12 0.02 0.02) = 0.000% QB ALA 88 - HN LEU 80 12.58 +/- 0.35 0.002% * 0.7746% (0.39 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 14.47 +/- 0.27 0.001% * 1.0077% (0.51 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 14.55 +/- 0.53 0.001% * 0.5815% (0.29 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 13.52 +/- 0.94 0.001% * 0.3300% (0.17 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 16.67 +/- 0.46 0.000% * 1.2474% (0.63 0.02 0.02) = 0.000% QB ALA 88 - HN ALA 34 18.14 +/- 0.39 0.000% * 0.6404% (0.32 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 17.77 +/- 0.52 0.000% * 0.2728% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 80 24.58 +/- 0.56 0.000% * 0.2907% (0.15 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1313 (1.43, 8.09, 121.65 ppm): 28 chemical-shift based assignments, quality = 0.68, support = 6.76, residual support = 83.6: HG LEU 80 - HN LEU 80 3.04 +/- 0.84 64.350% * 71.5262% (0.76 6.76 83.60) = 84.258% kept O HB2 LEU 80 - HN LEU 80 3.46 +/- 0.46 34.710% * 24.7707% (0.26 6.74 83.60) = 15.739% kept HG LEU 73 - HN ALA 34 6.86 +/- 0.27 0.641% * 0.1825% (0.65 0.02 0.02) = 0.002% HG12 ILE 19 - HN ALA 34 9.07 +/- 1.07 0.123% * 0.1501% (0.54 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 34 10.66 +/- 0.83 0.045% * 0.0745% (0.27 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 34 13.41 +/- 0.84 0.010% * 0.2180% (0.78 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 80 13.61 +/- 0.69 0.010% * 0.2207% (0.79 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 80 10.78 +/- 0.90 0.048% * 0.0408% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 34 13.81 +/- 1.29 0.012% * 0.1587% (0.57 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 34 14.80 +/- 1.24 0.009% * 0.1750% (0.63 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 80 15.20 +/- 0.67 0.006% * 0.1815% (0.65 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 80 16.31 +/- 0.82 0.003% * 0.2500% (0.89 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 80 15.79 +/- 1.03 0.004% * 0.2020% (0.72 0.02 0.02) = 0.000% QB ALA 61 - HN ALA 34 16.44 +/- 0.67 0.003% * 0.2067% (0.74 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 34 18.05 +/- 0.88 0.002% * 0.2109% (0.75 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 34 15.38 +/- 0.69 0.005% * 0.0608% (0.22 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 34 15.20 +/- 1.18 0.005% * 0.0545% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 34 13.73 +/- 0.26 0.009% * 0.0337% (0.12 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 80 23.14 +/- 1.06 0.000% * 0.2637% (0.94 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 34 21.41 +/- 0.44 0.001% * 0.1670% (0.60 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 80 23.39 +/- 1.03 0.000% * 0.2550% (0.91 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 80 21.34 +/- 1.40 0.001% * 0.0901% (0.32 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 80 20.94 +/- 1.06 0.001% * 0.0901% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 80 24.06 +/- 0.63 0.000% * 0.1919% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 34 21.94 +/- 0.63 0.001% * 0.0745% (0.27 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 34 21.51 +/- 1.94 0.001% * 0.0383% (0.14 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 80 24.20 +/- 1.29 0.000% * 0.0659% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 80 26.74 +/- 1.54 0.000% * 0.0463% (0.17 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.02 A, kept. Peak 1314 (0.76, 8.09, 121.65 ppm): 18 chemical-shift based assignments, quality = 0.754, support = 0.764, residual support = 8.81: QG1 VAL 41 - HN ALA 34 4.21 +/- 0.33 71.552% * 48.1545% (0.78 0.75 9.20) = 90.973% kept HG LEU 31 - HN ALA 34 6.19 +/- 0.43 8.299% * 39.4893% (0.51 0.95 5.02) = 8.652% kept QD2 LEU 73 - HN ALA 34 5.98 +/- 0.67 11.457% * 0.6264% (0.38 0.02 0.02) = 0.190% QG1 VAL 43 - HN ALA 34 7.52 +/- 0.50 2.383% * 1.1880% (0.72 0.02 0.02) = 0.075% QG2 THR 46 - HN LEU 80 7.95 +/- 0.91 2.192% * 0.9441% (0.57 0.02 0.02) = 0.055% QD1 ILE 19 - HN ALA 34 7.60 +/- 0.70 2.933% * 0.3578% (0.22 0.02 0.02) = 0.028% QG1 VAL 43 - HN LEU 80 10.72 +/- 0.55 0.283% * 1.4369% (0.87 0.02 0.02) = 0.011% QD2 LEU 73 - HN LEU 80 11.50 +/- 0.59 0.182% * 0.7577% (0.46 0.02 0.02) = 0.004% HG LEU 31 - HN LEU 80 12.30 +/- 1.04 0.125% * 1.0069% (0.61 0.02 0.02) = 0.003% QG2 VAL 18 - HN ALA 34 12.24 +/- 0.49 0.127% * 0.9345% (0.57 0.02 0.02) = 0.003% QD1 ILE 19 - HN LEU 80 11.48 +/- 0.80 0.191% * 0.4328% (0.26 0.02 0.02) = 0.002% QG2 VAL 18 - HN LEU 80 13.66 +/- 0.90 0.068% * 1.1303% (0.69 0.02 0.02) = 0.002% QG1 VAL 41 - HN LEU 80 14.79 +/- 0.80 0.043% * 1.5531% (0.94 0.02 0.02) = 0.002% QD2 LEU 104 - HN ALA 34 12.62 +/- 0.66 0.109% * 0.2254% (0.14 0.02 0.02) = 0.001% QG2 THR 46 - HN ALA 34 15.90 +/- 0.55 0.025% * 0.7806% (0.47 0.02 0.02) = 0.001% QD1 ILE 56 - HN LEU 80 17.01 +/- 0.93 0.018% * 0.3881% (0.24 0.02 0.02) = 0.000% QD1 ILE 56 - HN ALA 34 19.51 +/- 0.52 0.007% * 0.3209% (0.20 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 80 20.38 +/- 0.65 0.006% * 0.2726% (0.17 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.04 A, kept. Peak 1315 (0.59, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.848, support = 7.05, residual support = 83.6: QD2 LEU 80 - HN LEU 80 3.05 +/- 0.89 83.519% * 97.3714% (0.85 7.05 83.60) = 99.963% kept QD1 LEU 73 - HN ALA 34 4.83 +/- 0.21 9.956% * 0.2495% (0.77 0.02 0.02) = 0.031% QG1 VAL 83 - HN LEU 80 5.14 +/- 0.48 6.221% * 0.0768% (0.24 0.02 0.02) = 0.006% QD1 LEU 73 - HN LEU 80 10.36 +/- 0.47 0.099% * 0.3018% (0.93 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 34 11.75 +/- 0.61 0.060% * 0.2283% (0.70 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 34 12.37 +/- 0.73 0.034% * 0.1748% (0.54 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 13.76 +/- 0.49 0.018% * 0.2495% (0.77 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 34 11.67 +/- 0.75 0.061% * 0.0635% (0.20 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 16.52 +/- 0.75 0.006% * 0.3018% (0.93 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 14.18 +/- 0.97 0.015% * 0.1141% (0.35 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 19.03 +/- 0.88 0.003% * 0.2842% (0.87 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 19.06 +/- 0.60 0.003% * 0.2350% (0.72 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 18.61 +/- 0.79 0.003% * 0.1380% (0.42 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 20.67 +/- 0.78 0.001% * 0.2115% (0.65 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.03 A, kept. Peak 1316 (0.46, 8.09, 121.65 ppm): 4 chemical-shift based assignments, quality = 0.46, support = 0.172, residual support = 0.172: QG1 VAL 75 - HN LEU 80 4.63 +/- 1.02 99.076% * 81.2775% (0.46 0.17 0.17) = 99.913% kept QG1 VAL 75 - HN ALA 34 12.16 +/- 0.77 0.849% * 7.7977% (0.38 0.02 0.02) = 0.082% QD1 LEU 115 - HN LEU 80 18.91 +/- 1.48 0.045% * 5.9802% (0.29 0.02 0.02) = 0.003% QD1 LEU 115 - HN ALA 34 20.18 +/- 1.02 0.030% * 4.9445% (0.24 0.02 0.02) = 0.002% Distance limit 4.23 A violated in 8 structures by 0.62 A, eliminated. Peak unassigned. Peak 1317 (4.12, 8.09, 121.65 ppm): 20 chemical-shift based assignments, quality = 0.622, support = 3.63, residual support = 26.1: O HA ALA 34 - HN ALA 34 2.77 +/- 0.01 96.948% * 59.3797% (0.63 3.62 26.04) = 98.649% kept HA LYS+ 81 - HN LEU 80 5.21 +/- 0.12 2.206% * 35.6768% (0.29 4.67 32.52) = 1.348% kept HA ASN 28 - HN ALA 34 7.52 +/- 0.22 0.246% * 0.3876% (0.74 0.02 0.02) = 0.002% HA GLU- 36 - HN ALA 34 6.88 +/- 0.03 0.411% * 0.0912% (0.17 0.02 0.02) = 0.001% HA1 GLY 101 - HN ALA 34 9.29 +/- 1.40 0.094% * 0.2485% (0.47 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 80 11.43 +/- 0.41 0.020% * 0.4687% (0.89 0.02 1.58) = 0.000% HA THR 26 - HN ALA 34 10.05 +/- 0.29 0.043% * 0.0718% (0.14 0.02 0.02) = 0.000% HA THR 26 - HN LEU 80 10.86 +/- 0.37 0.027% * 0.0868% (0.17 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 80 18.87 +/- 1.35 0.001% * 0.4139% (0.79 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 19.57 +/- 0.63 0.001% * 0.3968% (0.76 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 20.15 +/- 1.36 0.001% * 0.3005% (0.57 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 21.81 +/- 1.01 0.000% * 0.4574% (0.87 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 21.81 +/- 0.52 0.000% * 0.3782% (0.72 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 21.70 +/- 1.43 0.000% * 0.2975% (0.57 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 20.09 +/- 0.54 0.001% * 0.1265% (0.24 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 25.76 +/- 0.77 0.000% * 0.3422% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 25.50 +/- 1.08 0.000% * 0.2222% (0.42 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 23.41 +/- 0.49 0.000% * 0.1103% (0.21 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 25.55 +/- 0.52 0.000% * 0.1837% (0.35 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 31.77 +/- 1.22 0.000% * 0.3598% (0.69 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1318 (3.60, 8.09, 121.65 ppm): 4 chemical-shift based assignments, quality = 0.597, support = 1.74, residual support = 5.02: HA LEU 31 - HN ALA 34 3.17 +/- 0.11 93.331% * 97.4285% (0.60 1.74 5.02) = 99.951% kept HA THR 77 - HN LEU 80 5.44 +/- 0.99 6.658% * 0.6657% (0.36 0.02 0.02) = 0.049% HA LEU 31 - HN LEU 80 15.07 +/- 0.56 0.009% * 1.3555% (0.72 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 19.38 +/- 0.48 0.002% * 0.5504% (0.29 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1319 (2.91, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.626, support = 4.33, residual support = 32.4: QE LYS+ 33 - HN ALA 34 4.68 +/- 0.38 51.523% * 40.0605% (0.60 5.14 47.32) = 67.566% kept HB2 ASP- 76 - HN LEU 80 5.05 +/- 0.93 39.329% * 17.1907% (0.57 2.30 1.21) = 22.132% kept HB2 ASP- 78 - HN LEU 80 6.34 +/- 0.46 7.601% * 41.3812% (0.93 3.42 1.24) = 10.296% kept HB2 ASN 28 - HN ALA 34 9.24 +/- 0.19 0.773% * 0.1319% (0.51 0.02 0.02) = 0.003% HB2 ASN 28 - HN LEU 80 11.82 +/- 0.45 0.189% * 0.1596% (0.61 0.02 1.58) = 0.001% HB2 ASP- 86 - HN LEU 80 10.43 +/- 0.36 0.367% * 0.0686% (0.26 0.02 0.02) = 0.001% HB2 ASN 69 - HN ALA 34 13.00 +/- 1.25 0.120% * 0.0993% (0.38 0.02 0.02) = 0.000% QE LYS+ 33 - HN LEU 80 17.22 +/- 1.37 0.020% * 0.1885% (0.72 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 15.48 +/- 0.53 0.036% * 0.0567% (0.22 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 17.76 +/- 1.76 0.019% * 0.0993% (0.38 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ALA 34 18.61 +/- 0.63 0.012% * 0.1237% (0.47 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 22.16 +/- 0.69 0.004% * 0.1999% (0.77 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 20.99 +/- 1.73 0.006% * 0.1201% (0.46 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 26.67 +/- 0.81 0.001% * 0.1201% (0.46 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.08 A, kept. Peak 1320 (2.33, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.46, support = 5.36, residual support = 48.3: HB2 GLU- 79 - HN LEU 80 2.88 +/- 0.71 99.085% * 95.2850% (0.46 5.36 48.32) = 99.998% kept HG3 GLU- 36 - HN ALA 34 7.09 +/- 0.37 0.836% * 0.2058% (0.27 0.02 0.02) = 0.002% HG3 GLU- 25 - HN LEU 80 11.67 +/- 0.58 0.051% * 0.7154% (0.93 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ALA 34 14.62 +/- 0.31 0.011% * 0.5915% (0.77 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 16.17 +/- 1.09 0.005% * 0.6331% (0.82 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 80 16.23 +/- 2.28 0.005% * 0.2489% (0.32 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 18.63 +/- 0.77 0.002% * 0.2937% (0.38 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 20.41 +/- 1.08 0.001% * 0.3000% (0.39 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 21.87 +/- 1.04 0.001% * 0.2481% (0.32 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 23.00 +/- 1.10 0.001% * 0.2739% (0.36 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 26.16 +/- 0.68 0.000% * 0.5234% (0.68 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 23.53 +/- 0.81 0.001% * 0.2489% (0.32 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 23.73 +/- 0.81 0.001% * 0.2265% (0.29 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 26.05 +/- 1.02 0.000% * 0.2058% (0.27 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.09 A, kept. Peak 1321 (4.01, 8.09, 121.65 ppm): 22 chemical-shift based assignments, quality = 0.762, support = 6.78, residual support = 45.7: O HA LYS+ 33 - HN ALA 34 3.63 +/- 0.01 79.613% * 80.0753% (0.78 6.85 47.32) = 96.510% kept HA GLN 32 - HN ALA 34 4.86 +/- 0.08 13.835% * 16.5887% (0.22 5.10 0.39) = 3.474% kept HB2 SER 82 - HN LEU 80 6.83 +/- 0.61 2.077% * 0.2538% (0.85 0.02 0.02) = 0.008% HA GLU- 29 - HN ALA 34 7.27 +/- 0.24 1.265% * 0.2258% (0.75 0.02 0.02) = 0.004% HB2 SER 37 - HN ALA 34 6.54 +/- 0.51 2.661% * 0.0521% (0.17 0.02 1.37) = 0.002% HA VAL 70 - HN ALA 34 9.57 +/- 0.56 0.259% * 0.2029% (0.68 0.02 0.02) = 0.001% HA SER 48 - HN LEU 80 11.01 +/- 1.12 0.126% * 0.1489% (0.50 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 34 12.05 +/- 0.39 0.061% * 0.2213% (0.74 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 14.12 +/- 0.36 0.023% * 0.2731% (0.91 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 13.13 +/- 0.45 0.036% * 0.0873% (0.29 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 16.24 +/- 0.83 0.010% * 0.2677% (0.89 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 19.81 +/- 0.55 0.003% * 0.2829% (0.95 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 19.23 +/- 0.88 0.004% * 0.2098% (0.70 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 15.91 +/- 1.18 0.013% * 0.0437% (0.15 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 17.74 +/- 0.46 0.006% * 0.0787% (0.26 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 22.23 +/- 0.62 0.002% * 0.2454% (0.82 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 23.66 +/- 0.52 0.001% * 0.2029% (0.68 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 25.47 +/- 0.99 0.001% * 0.2454% (0.82 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 21.46 +/- 0.46 0.002% * 0.0722% (0.24 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 24.38 +/- 0.79 0.001% * 0.1231% (0.41 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 23.63 +/- 1.03 0.001% * 0.0630% (0.21 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 26.43 +/- 0.54 0.001% * 0.0361% (0.12 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1322 (8.28, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.33, support = 0.0198, residual support = 0.252: HN GLN 30 - HN ALA 34 6.12 +/- 0.26 78.776% * 3.3143% (0.17 1.00 0.02 0.43) = 57.049% kept HN GLU- 29 - HN ALA 34 8.36 +/- 0.24 12.175% * 11.4785% (0.61 1.00 0.02 0.02) = 30.536% kept HN GLU- 29 - HN LEU 80 11.43 +/- 0.36 1.916% * 10.2810% (0.54 1.00 0.02 0.02) = 4.305% kept HN ASP- 86 - HN LEU 80 9.71 +/- 0.23 5.090% * 3.7738% (0.20 1.00 0.02 0.02) = 4.197% kept HN VAL 18 - HN ALA 34 14.44 +/- 0.58 0.497% * 13.7422% (0.72 1.00 0.02 0.02) = 1.492% kept T HN ASP- 86 - HN ALA 34 17.80 +/- 0.55 0.133% * 42.1332% (0.22 10.00 0.02 0.02) = 1.226% kept HN GLN 30 - HN LEU 80 12.24 +/- 0.39 1.276% * 2.9685% (0.16 1.00 0.02 0.02) = 0.828% HN VAL 18 - HN LEU 80 17.80 +/- 0.81 0.137% * 12.3085% (0.65 1.00 0.02 0.02) = 0.368% Distance limit 3.62 A violated in 20 structures by 2.27 A, eliminated. Peak unassigned. Peak 1323 (8.28, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.239, support = 0.0199, residual support = 0.233: HN GLN 30 - HN ALA 34 6.12 +/- 0.26 78.776% * 2.6057% (0.11 1.00 0.02 0.43) = 52.424% kept HN GLU- 29 - HN ALA 34 8.36 +/- 0.24 12.175% * 10.1298% (0.41 1.00 0.02 0.02) = 31.497% kept HN GLU- 29 - HN LEU 80 11.43 +/- 0.36 1.916% * 12.2517% (0.50 1.00 0.02 0.02) = 5.996% kept HN ASP- 86 - HN LEU 80 9.71 +/- 0.23 5.090% * 4.0782% (0.17 1.00 0.02 0.02) = 5.301% kept HN VAL 18 - HN ALA 34 14.44 +/- 0.58 0.497% * 15.4172% (0.63 1.00 0.02 0.02) = 1.956% kept T HN ASP- 86 - HN ALA 34 17.80 +/- 0.55 0.133% * 33.7193% (0.14 10.00 0.02 0.02) = 1.147% kept HN GLN 30 - HN LEU 80 12.24 +/- 0.39 1.276% * 3.1515% (0.13 1.00 0.02 0.02) = 1.027% kept HN VAL 18 - HN LEU 80 17.80 +/- 0.81 0.137% * 18.6466% (0.76 1.00 0.02 0.02) = 0.651% Distance limit 3.60 A violated in 20 structures by 2.29 A, eliminated. Peak unassigned. Peak 1325 (8.38, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.537, support = 4.01, residual support = 18.6: T HN ASN 35 - HN ALA 34 2.69 +/- 0.03 99.982% * 98.3004% (0.54 10.00 4.01 18.62) = 100.000% kept HN ALA 12 - HN ALA 34 16.08 +/- 3.44 0.011% * 0.1428% (0.78 1.00 0.02 0.02) = 0.000% T HN ASN 35 - HN LEU 80 18.82 +/- 0.49 0.001% * 1.1889% (0.65 10.00 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 14.33 +/- 0.49 0.004% * 0.0442% (0.24 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 17.91 +/- 0.70 0.001% * 0.0534% (0.29 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 26.99 +/- 3.00 0.000% * 0.1727% (0.94 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 23.24 +/- 1.11 0.000% * 0.0534% (0.29 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 24.47 +/- 0.53 0.000% * 0.0442% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1326 (7.29, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.938, support = 5.11, residual support = 32.5: HN LYS+ 81 - HN LEU 80 3.53 +/- 0.39 98.907% * 98.6403% (0.94 5.11 32.52) = 99.999% kept HE3 TRP 27 - HN ALA 34 8.50 +/- 0.20 0.607% * 0.0497% (0.12 0.02 0.02) = 0.000% HE3 TRP 27 - HN LEU 80 9.31 +/- 0.67 0.401% * 0.0601% (0.15 0.02 8.90) = 0.000% QD PHE 60 - HN LEU 80 14.11 +/- 0.92 0.035% * 0.3493% (0.85 0.02 0.02) = 0.000% QD PHE 60 - HN ALA 34 13.75 +/- 0.85 0.037% * 0.2888% (0.70 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 19.61 +/- 0.72 0.004% * 0.3192% (0.78 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 17.66 +/- 0.55 0.008% * 0.1324% (0.32 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 23.82 +/- 0.84 0.001% * 0.1601% (0.39 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.02 A, kept. Peak 1327 (1.34, 8.16, 121.97 ppm): 13 chemical-shift based assignments, quality = 0.669, support = 1.71, residual support = 4.49: HG2 LYS+ 111 - HN GLU- 114 4.39 +/- 0.77 76.428% * 65.8831% (0.73 1.59 4.94) = 90.018% kept HB2 LYS+ 112 - HN GLU- 114 5.56 +/- 0.21 22.464% * 24.8151% (0.15 2.82 0.41) = 9.966% kept HB3 PRO 93 - HN GLU- 114 10.30 +/- 0.41 0.584% * 0.8730% (0.76 0.02 0.02) = 0.009% HB2 LEU 63 - HN GLU- 114 13.33 +/- 0.59 0.127% * 1.1197% (0.98 0.02 0.02) = 0.003% HB3 ASP- 44 - HN GLU- 114 14.35 +/- 1.16 0.083% * 1.1423% (1.00 0.02 0.02) = 0.002% HG3 LYS+ 106 - HN GLU- 114 12.16 +/- 0.30 0.207% * 0.2543% (0.22 0.02 0.02) = 0.001% QB ALA 124 - HN GLU- 114 16.28 +/- 0.69 0.038% * 1.1024% (0.97 0.02 0.02) = 0.001% QB ALA 84 - HN GLU- 114 16.77 +/- 0.46 0.030% * 0.9147% (0.80 0.02 0.02) = 0.000% HG LEU 98 - HN GLU- 114 17.55 +/- 0.87 0.024% * 1.0245% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLU- 114 23.27 +/- 1.25 0.004% * 1.0545% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN GLU- 114 21.48 +/- 0.47 0.007% * 0.5121% (0.45 0.02 0.02) = 0.000% HB2 LEU 31 - HN GLU- 114 26.58 +/- 0.63 0.002% * 0.9147% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN GLU- 114 29.17 +/- 0.64 0.001% * 0.3897% (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 : 688 with multiple volume contributions : 275 eliminated by violation filter : 46 Peaks: selected : 1094 without assignment : 55 with assignment : 1039 with unique assignment : 786 with multiple assignment : 253 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 : 910 Atoms with eliminated volume contribution > 2.5: HN ALA 34 2.6 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 = 0.579, support = 3.28, residual support = 46.6: O T HB2 GLU- 14 - HA GLU- 14 2.72 +/- 0.18 85.031% * 27.7351% (0.39 10.00 2.96 47.55) = 69.246% kept * O T HG2 MET 11 - HA MET 11 3.80 +/- 0.46 14.786% * 70.8328% (1.00 10.00 4.00 44.37) = 30.752% kept T HB2 GLU- 14 - HA MET 11 9.58 +/- 1.35 0.092% * 0.7068% (1.00 10.00 0.02 0.02) = 0.002% T HG2 MET 11 - HA GLU- 14 9.91 +/- 1.28 0.053% * 0.2780% (0.39 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 14 11.88 +/- 3.03 0.033% * 0.0077% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 16.85 +/- 3.62 0.004% * 0.0197% (0.28 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 22.59 +/- 1.22 0.000% * 0.0272% (0.38 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 26.03 +/- 1.97 0.000% * 0.0487% (0.07 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 34.30 +/- 3.37 0.000% * 0.1241% (0.18 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 30.73 +/- 2.34 0.000% * 0.0694% (0.98 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 24.30 +/- 1.67 0.000% * 0.0114% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 29.17 +/- 1.93 0.000% * 0.0272% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 36.90 +/- 3.59 0.000% * 0.0694% (0.98 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 31.94 +/- 2.99 0.000% * 0.0291% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 14 28.03 +/- 1.66 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA MET 11 34.47 +/- 3.11 0.000% * 0.0096% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.716, support = 3.53, residual support = 45.8: * O T HG3 MET 11 - HA MET 11 3.41 +/- 0.59 30.959% * 72.0852% (1.00 10.00 4.00 44.37) = 54.787% kept O T HB3 GLU- 14 - HA GLU- 14 2.87 +/- 0.19 68.819% * 26.7596% (0.37 10.00 2.96 47.55) = 45.210% kept T HB3 GLU- 14 - HA MET 11 9.70 +/- 1.81 0.131% * 0.6819% (0.95 10.00 0.02 0.02) = 0.002% T HG3 MET 11 - HA GLU- 14 9.96 +/- 1.51 0.070% * 0.2829% (0.39 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 11 18.52 +/- 3.51 0.011% * 0.0126% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 14 14.19 +/- 1.25 0.006% * 0.0050% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 21.26 +/- 3.37 0.001% * 0.0222% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA GLU- 14 17.43 +/- 1.26 0.001% * 0.0087% (0.12 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 20.75 +/- 1.14 0.001% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 22.32 +/- 1.07 0.000% * 0.0194% (0.27 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 28.16 +/- 3.05 0.000% * 0.0495% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 29.04 +/- 2.15 0.000% * 0.0323% (0.45 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 29.98 +/- 1.50 0.000% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 37.13 +/- 3.47 0.000% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 6 (4.29, 2.08, 30.22 ppm): 36 chemical-shift based assignments, quality = 0.606, support = 3.5, residual support = 45.3: * O T HA MET 11 - HG2 MET 11 3.80 +/- 0.46 13.833% * 80.1724% (1.00 10.00 4.00 44.37) = 52.643% kept O T HA GLU- 14 - HB2 GLU- 14 2.72 +/- 0.18 77.812% * 12.3427% (0.15 10.00 2.96 47.55) = 45.589% kept HA ALA 12 - HG2 MET 11 4.58 +/- 0.88 6.174% * 6.0239% (0.53 1.00 2.86 12.37) = 1.765% kept T HA MET 11 - HB2 GLU- 14 9.58 +/- 1.35 0.085% * 0.3002% (0.37 10.00 0.02 0.02) = 0.001% T HA GLU- 14 - HG2 MET 11 9.91 +/- 1.28 0.048% * 0.3296% (0.41 10.00 0.02 0.02) = 0.001% HA ALA 12 - HB2 GLU- 14 6.86 +/- 1.24 0.567% * 0.0158% (0.20 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 ARG+ 54 5.95 +/- 0.92 1.314% * 0.0029% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 ARG+ 54 7.85 +/- 0.50 0.154% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HA THR 39 - HG2 MET 11 20.10 +/- 3.57 0.001% * 0.0390% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 14.75 +/- 0.62 0.003% * 0.0077% (0.10 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 14 16.80 +/- 1.31 0.002% * 0.0146% (0.18 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 19.37 +/- 1.47 0.001% * 0.0300% (0.37 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 15.53 +/- 1.21 0.003% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 27.14 +/- 2.65 0.000% * 0.0800% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 23.78 +/- 1.25 0.000% * 0.0277% (0.35 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 26.03 +/- 1.97 0.000% * 0.0319% (0.04 10.00 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 29.32 +/- 2.79 0.000% * 0.0740% (0.92 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 25.60 +/- 1.58 0.000% * 0.0294% (0.37 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HG2 MET 11 31.22 +/- 3.70 0.000% * 0.0454% (0.57 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 GLU- 14 23.56 +/- 1.50 0.000% * 0.0170% (0.21 1.00 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 33.67 +/- 3.52 0.000% * 0.0786% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 14 20.08 +/- 1.74 0.001% * 0.0046% (0.06 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 34.30 +/- 3.37 0.000% * 0.0775% (0.10 10.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ARG+ 54 20.43 +/- 1.23 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 22.45 +/- 1.01 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG2 MET 11 28.05 +/- 3.08 0.000% * 0.0124% (0.15 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 29.08 +/- 1.33 0.000% * 0.0294% (0.37 1.00 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 36.35 +/- 3.17 0.000% * 0.0786% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 28.09 +/- 1.29 0.000% * 0.0146% (0.18 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG2 MET 11 37.17 +/- 4.08 0.000% * 0.0301% (0.38 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 25.01 +/- 0.46 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 34.71 +/- 3.10 0.000% * 0.0390% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 14 29.08 +/- 1.96 0.000% * 0.0113% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 25.68 +/- 0.91 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 ARG+ 54 29.40 +/- 0.46 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 32.15 +/- 2.57 0.000% * 0.0041% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.58 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 = 0.886, support = 3.29, residual support = 44.7: * O T QB MET 11 - HG2 MET 11 2.28 +/- 0.15 55.864% * 66.1248% (1.00 10.00 3.31 44.37) = 85.612% kept O T QG GLU- 14 - HB2 GLU- 14 2.39 +/- 0.16 43.307% * 14.0193% (0.21 10.00 3.21 47.55) = 14.071% kept T QG GLU- 15 - HB2 GLU- 14 5.44 +/- 0.83 0.760% * 17.9811% (0.27 10.00 2.45 1.53) = 0.317% T QB MET 11 - HB2 GLU- 14 8.85 +/- 1.01 0.025% * 0.2476% (0.37 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HG2 MET 11 10.51 +/- 1.60 0.012% * 0.4802% (0.73 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HG2 MET 11 9.77 +/- 1.23 0.013% * 0.3744% (0.57 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 MET 11 17.62 +/- 4.42 0.001% * 0.2482% (0.38 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 GLU- 14 15.97 +/- 2.28 0.001% * 0.0929% (0.14 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 11.97 +/- 1.75 0.004% * 0.0121% (0.18 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 ARG+ 54 10.64 +/- 1.10 0.007% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 15.31 +/- 0.62 0.001% * 0.0099% (0.01 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 17.03 +/- 1.53 0.000% * 0.0150% (0.23 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 19.67 +/- 1.88 0.000% * 0.0322% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 14.05 +/- 0.60 0.001% * 0.0039% (0.06 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 ARG+ 54 13.55 +/- 1.00 0.001% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 23.14 +/- 1.03 0.000% * 0.0464% (0.07 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 22.68 +/- 1.80 0.000% * 0.0362% (0.05 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 25.05 +/- 2.64 0.000% * 0.0401% (0.61 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 30.65 +/- 3.40 0.000% * 0.0639% (0.10 10.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 16.70 +/- 0.94 0.000% * 0.0026% (0.04 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 18.28 +/- 0.85 0.000% * 0.0031% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 GLU- 14 21.05 +/- 1.60 0.000% * 0.0062% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 11 28.89 +/- 3.69 0.000% * 0.0165% (0.25 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 24.94 +/- 1.55 0.000% * 0.0102% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 ARG+ 54 19.10 +/- 1.16 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 31.99 +/- 2.52 0.000% * 0.0272% (0.41 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 22.54 +/- 1.50 0.000% * 0.0038% (0.06 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 14 26.07 +/- 1.68 0.000% * 0.0076% (0.12 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 11 32.25 +/- 2.76 0.000% * 0.0204% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 29.18 +/- 2.37 0.000% * 0.0102% (0.15 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 14 29.32 +/- 2.09 0.000% * 0.0093% (0.14 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 11 37.25 +/- 3.71 0.000% * 0.0248% (0.38 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 ARG+ 54 34.75 +/- 0.84 0.000% * 0.0240% (0.04 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 9 (2.08, 2.08, 30.22 ppm): 3 diagonal assignments: * HG2 MET 11 - HG2 MET 11 (1.00) kept HB2 GLU- 14 - HB2 GLU- 14 (0.37) kept HB2 ARG+ 54 - HB2 ARG+ 54 (0.02) kept Peak 10 (1.92, 2.08, 30.22 ppm): 21 chemical-shift based assignments, quality = 0.831, support = 3.74, residual support = 45.2: * O T HG3 MET 11 - HG2 MET 11 1.75 +/- 0.00 49.995% * 72.5786% (1.00 10.00 4.00 44.37) = 73.842% kept O T HB3 GLU- 14 - HB2 GLU- 14 1.75 +/- 0.00 49.996% * 25.7103% (0.35 10.00 3.00 47.55) = 26.158% kept T HB3 GLU- 14 - HG2 MET 11 10.22 +/- 1.37 0.002% * 0.6866% (0.95 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 GLU- 14 10.08 +/- 1.48 0.003% * 0.2718% (0.37 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ARG+ 54 9.16 +/- 1.10 0.003% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLU- 14 13.12 +/- 1.39 0.000% * 0.0048% (0.07 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HB2 GLU- 14 21.76 +/- 1.56 0.000% * 0.1219% (0.17 10.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HG2 MET 11 29.00 +/- 2.56 0.000% * 0.3254% (0.45 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ARG+ 54 13.06 +/- 1.33 0.000% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 MET 11 19.86 +/- 2.93 0.000% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 11 22.23 +/- 3.16 0.000% * 0.0224% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 GLU- 14 17.81 +/- 1.31 0.000% * 0.0084% (0.12 1.00 0.02 0.02) = 0.000% T HB3 GLU- 14 - HB2 ARG+ 54 26.34 +/- 2.04 0.000% * 0.0664% (0.09 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HB2 GLU- 14 22.09 +/- 1.30 0.000% * 0.0187% (0.26 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HB2 ARG+ 54 19.00 +/- 0.63 0.000% * 0.0048% (0.07 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HG2 MET 11 29.17 +/- 2.60 0.000% * 0.0499% (0.69 1.00 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 ARG+ 54 34.54 +/- 3.92 0.000% * 0.0702% (0.10 10.00 0.02 0.02) = 0.000% T HB3 GLN 30 - HB2 ARG+ 54 24.40 +/- 0.79 0.000% * 0.0123% (0.02 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLU- 14 29.86 +/- 1.82 0.000% * 0.0076% (0.10 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 MET 11 37.78 +/- 3.37 0.000% * 0.0202% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 ARG+ 54 26.04 +/- 0.51 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 11 (4.29, 1.92, 30.22 ppm): 24 chemical-shift based assignments, quality = 0.794, support = 3.74, residual support = 44.6: * O T HA MET 11 - HG3 MET 11 3.41 +/- 0.59 29.185% * 80.7619% (1.00 10.00 4.00 44.37) = 75.129% kept O T HA GLU- 14 - HB3 GLU- 14 2.87 +/- 0.19 61.905% * 11.7878% (0.15 10.00 2.96 47.55) = 23.260% kept HA ALA 12 - HG3 MET 11 4.39 +/- 0.84 8.192% * 6.1653% (0.53 1.00 2.90 12.37) = 1.610% kept T HA MET 11 - HB3 GLU- 14 9.70 +/- 1.81 0.107% * 0.2867% (0.36 10.00 0.02 0.02) = 0.001% T HA GLU- 14 - HG3 MET 11 9.96 +/- 1.51 0.063% * 0.3320% (0.41 10.00 0.02 0.02) = 0.001% HA ALA 12 - HB3 GLU- 14 7.03 +/- 1.22 0.542% * 0.0151% (0.19 1.00 0.02 0.02) = 0.000% HA THR 39 - HG3 MET 11 20.21 +/- 3.45 0.001% * 0.0393% (0.49 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 14 16.43 +/- 1.79 0.002% * 0.0140% (0.17 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 14 19.01 +/- 1.45 0.001% * 0.0286% (0.35 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG3 MET 11 27.17 +/- 2.90 0.000% * 0.0806% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 14 23.36 +/- 1.45 0.000% * 0.0265% (0.33 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG3 MET 11 29.37 +/- 2.93 0.000% * 0.0746% (0.92 1.00 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 14 25.31 +/- 1.65 0.000% * 0.0281% (0.35 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HG3 MET 11 30.98 +/- 3.95 0.000% * 0.0457% (0.57 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB3 GLU- 14 23.35 +/- 1.50 0.000% * 0.0162% (0.20 1.00 0.02 0.02) = 0.000% HB THR 77 - HG3 MET 11 33.56 +/- 3.72 0.000% * 0.0792% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 14 19.80 +/- 1.65 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 14 28.74 +/- 1.46 0.000% * 0.0281% (0.35 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG3 MET 11 28.21 +/- 3.18 0.000% * 0.0125% (0.15 1.00 0.02 0.02) = 0.000% HA SER 85 - HG3 MET 11 36.20 +/- 3.45 0.000% * 0.0792% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 GLU- 14 27.73 +/- 1.49 0.000% * 0.0140% (0.17 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG3 MET 11 34.53 +/- 3.40 0.000% * 0.0393% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 MET 11 37.27 +/- 4.05 0.000% * 0.0303% (0.38 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 14 28.83 +/- 2.02 0.000% * 0.0108% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 12 (2.29, 1.92, 30.22 ppm): 22 chemical-shift based assignments, quality = 0.836, support = 3.29, residual support = 45.0: * O T QB MET 11 - HG3 MET 11 2.48 +/- 0.14 43.198% * 81.3901% (1.00 10.00 3.31 44.37) = 79.432% kept O T QG GLU- 14 - HB3 GLU- 14 2.38 +/- 0.15 55.633% * 16.3595% (0.20 10.00 3.21 47.55) = 20.562% kept T QG GLU- 15 - HB3 GLU- 14 5.12 +/- 0.85 1.086% * 0.2098% (0.26 10.00 0.02 1.53) = 0.005% T QG GLU- 14 - HG3 MET 11 9.69 +/- 1.58 0.030% * 0.4608% (0.57 10.00 0.02 0.02) = 0.000% T QB MET 11 - HB3 GLU- 14 8.94 +/- 1.37 0.033% * 0.2890% (0.36 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HG3 MET 11 10.67 +/- 1.57 0.010% * 0.5910% (0.73 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 MET 11 17.43 +/- 4.29 0.001% * 0.3055% (0.38 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB3 GLU- 14 15.72 +/- 2.73 0.001% * 0.1084% (0.13 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 14 11.64 +/- 1.48 0.005% * 0.0141% (0.17 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 14 16.69 +/- 1.56 0.001% * 0.0175% (0.22 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 MET 11 19.76 +/- 2.16 0.000% * 0.0396% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 MET 11 25.10 +/- 2.87 0.000% * 0.0494% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 GLU- 14 20.84 +/- 1.57 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 MET 11 28.67 +/- 3.95 0.000% * 0.0203% (0.25 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB3 GLU- 14 24.66 +/- 1.43 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 14 22.18 +/- 1.30 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG3 MET 11 31.86 +/- 2.65 0.000% * 0.0335% (0.41 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB3 GLU- 14 25.73 +/- 1.76 0.000% * 0.0089% (0.11 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG3 MET 11 32.42 +/- 2.92 0.000% * 0.0251% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 MET 11 29.42 +/- 2.64 0.000% * 0.0126% (0.15 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 14 29.00 +/- 2.04 0.000% * 0.0108% (0.13 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG3 MET 11 37.33 +/- 3.86 0.000% * 0.0305% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 14 (2.08, 1.92, 30.22 ppm): 16 chemical-shift based assignments, quality = 0.831, support = 3.74, residual support = 45.2: * O T HG2 MET 11 - HG3 MET 11 1.75 +/- 0.00 49.997% * 71.8618% (1.00 10.00 4.00 44.37) = 73.842% kept O T HB2 GLU- 14 - HB3 GLU- 14 1.75 +/- 0.00 49.998% * 25.4564% (0.35 10.00 3.00 47.55) = 26.158% kept T HB2 GLU- 14 - HG3 MET 11 10.08 +/- 1.48 0.003% * 0.7170% (1.00 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 GLU- 14 10.22 +/- 1.37 0.002% * 0.2551% (0.36 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 GLU- 14 13.07 +/- 2.72 0.001% * 0.0071% (0.10 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 MET 11 17.31 +/- 3.60 0.000% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 MET 11 31.07 +/- 2.87 0.000% * 0.7044% (0.98 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 MET 11 37.39 +/- 3.84 0.000% * 0.7044% (0.98 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 GLU- 14 23.20 +/- 1.38 0.000% * 0.0250% (0.35 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 MET 11 34.54 +/- 3.92 0.000% * 0.1259% (0.18 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLU- 14 26.34 +/- 2.04 0.000% * 0.0447% (0.06 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLU- 14 24.11 +/- 1.63 0.000% * 0.0105% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HB3 GLU- 14 28.97 +/- 2.08 0.000% * 0.0250% (0.35 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 MET 11 32.52 +/- 3.40 0.000% * 0.0295% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLU- 14 27.66 +/- 1.96 0.000% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 MET 11 35.33 +/- 3.22 0.000% * 0.0097% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 15 (1.92, 1.92, 30.22 ppm): 2 diagonal assignments: * HG3 MET 11 - HG3 MET 11 (1.00) kept HB3 GLU- 14 - HB3 GLU- 14 (0.34) kept Peak 16 (4.29, 2.29, 36.10 ppm): 48 chemical-shift based assignments, quality = 0.883, support = 3.39, residual support = 44.8: * O T HA MET 11 - QB MET 11 2.30 +/- 0.14 44.998% * 85.1002% (1.00 10.00 3.38 44.37) = 86.476% kept O T HA GLU- 14 - QG GLU- 14 2.30 +/- 0.46 52.734% * 11.3536% (0.13 10.00 3.47 47.55) = 13.521% kept HA ALA 12 - QB MET 11 4.15 +/- 0.21 1.365% * 0.0448% (0.53 1.00 0.02 12.37) = 0.001% T HA GLU- 14 - QG GLU- 15 4.80 +/- 0.65 0.689% * 0.0843% (0.10 10.00 0.02 1.53) = 0.001% T HA GLU- 14 - QB MET 11 8.71 +/- 1.34 0.040% * 0.3499% (0.41 10.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 14 9.46 +/- 1.54 0.022% * 0.2762% (0.32 10.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 9.89 +/- 1.81 0.021% * 0.2052% (0.24 10.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 14 6.96 +/- 0.58 0.064% * 0.0145% (0.17 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 15 8.44 +/- 1.12 0.040% * 0.0108% (0.13 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 15.45 +/- 1.18 0.001% * 0.2047% (0.24 10.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 16.68 +/- 1.62 0.000% * 0.2756% (0.32 10.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 15 10.61 +/- 1.83 0.009% * 0.0100% (0.12 1.00 0.02 0.02) = 0.000% HA THR 39 - HG3 GLU- 36 10.14 +/- 1.27 0.008% * 0.0052% (0.06 1.00 0.02 0.19) = 0.000% T HA ASP- 44 - QB MET 11 23.95 +/- 2.56 0.000% * 0.8491% (1.00 10.00 0.02 0.02) = 0.000% HA THR 39 - QB MET 11 17.42 +/- 3.41 0.001% * 0.0414% (0.49 1.00 0.02 0.02) = 0.000% HA MET 11 - HG3 GLU- 36 16.03 +/- 4.30 0.002% * 0.0106% (0.12 1.00 0.02 0.02) = 0.000% T HA GLU- 79 - QB MET 11 27.67 +/- 3.41 0.000% * 0.4818% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 12 - HG3 GLU- 36 16.39 +/- 4.11 0.002% * 0.0056% (0.07 1.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 14 15.38 +/- 1.48 0.001% * 0.0134% (0.16 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 17.60 +/- 1.68 0.000% * 0.0189% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 25.72 +/- 2.85 0.000% * 0.0786% (0.92 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 21.13 +/- 1.50 0.000% * 0.0255% (0.30 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HG3 GLU- 36 16.87 +/- 2.38 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG3 GLU- 36 18.17 +/- 0.48 0.000% * 0.0098% (0.12 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 22.11 +/- 1.65 0.000% * 0.0271% (0.32 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 14 20.37 +/- 1.70 0.000% * 0.0156% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 14 17.01 +/- 1.55 0.000% * 0.0043% (0.05 1.00 0.02 0.02) = 0.000% T HA GLU- 79 - HG3 GLU- 36 26.43 +/- 0.88 0.000% * 0.0600% (0.07 10.00 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 29.83 +/- 3.30 0.000% * 0.0834% (0.98 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 22.66 +/- 1.11 0.000% * 0.0201% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 15 16.76 +/- 0.72 0.000% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 25.47 +/- 1.68 0.000% * 0.0271% (0.32 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 15 21.99 +/- 1.10 0.000% * 0.0116% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG3 GLU- 36 21.58 +/- 0.53 0.000% * 0.0106% (0.12 1.00 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 32.09 +/- 3.15 0.000% * 0.0834% (0.98 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 24.82 +/- 1.47 0.000% * 0.0201% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB MET 11 24.96 +/- 2.69 0.000% * 0.0131% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 30.57 +/- 3.20 0.000% * 0.0414% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 24.76 +/- 1.60 0.000% * 0.0134% (0.16 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 23.63 +/- 1.72 0.000% * 0.0100% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 14 24.94 +/- 1.87 0.000% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QB MET 11 33.14 +/- 3.57 0.000% * 0.0319% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG3 GLU- 36 23.41 +/- 1.04 0.000% * 0.0052% (0.06 1.00 0.02 0.02) = 0.000% HA SER 85 - HG3 GLU- 36 26.82 +/- 0.88 0.000% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 15 25.75 +/- 0.87 0.000% * 0.0077% (0.09 1.00 0.02 0.02) = 0.000% HB THR 77 - HG3 GLU- 36 28.26 +/- 0.68 0.000% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG3 GLU- 36 27.18 +/- 0.99 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 GLU- 36 36.04 +/- 0.65 0.000% * 0.0040% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.864, support = 3.29, residual support = 45.0: * O T HG2 MET 11 - QB MET 11 2.28 +/- 0.15 55.658% * 73.8446% (1.00 10.00 3.31 44.37) = 79.911% kept O T HB2 GLU- 14 - QG GLU- 14 2.39 +/- 0.16 43.204% * 23.9110% (0.32 10.00 3.21 47.55) = 20.085% kept T HB2 GLU- 14 - QG GLU- 15 5.44 +/- 0.83 0.758% * 0.1776% (0.24 10.00 0.02 1.53) = 0.003% T HB2 GLU- 14 - QB MET 11 8.85 +/- 1.01 0.025% * 0.7368% (1.00 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - QG GLU- 14 9.77 +/- 1.23 0.013% * 0.2396% (0.32 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - QG GLU- 15 10.51 +/- 1.60 0.012% * 0.1780% (0.24 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLU- 15 7.69 +/- 1.77 0.315% * 0.0049% (0.07 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QB MET 11 14.92 +/- 3.36 0.006% * 0.0205% (0.28 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HG3 GLU- 36 17.62 +/- 4.42 0.001% * 0.0920% (0.12 10.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HG3 GLU- 36 15.97 +/- 2.28 0.001% * 0.0918% (0.12 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLU- 14 11.96 +/- 2.72 0.006% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 14 20.11 +/- 1.30 0.000% * 0.0235% (0.32 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 15 19.13 +/- 0.75 0.000% * 0.0175% (0.24 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 14 22.68 +/- 1.80 0.000% * 0.0420% (0.06 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QB MET 11 30.65 +/- 3.40 0.000% * 0.1293% (0.18 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - QB MET 11 27.42 +/- 2.47 0.000% * 0.0724% (0.98 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 15 23.14 +/- 1.03 0.000% * 0.0312% (0.04 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 14 20.96 +/- 1.75 0.000% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 GLU- 36 30.56 +/- 1.07 0.000% * 0.0902% (0.12 10.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 14 25.20 +/- 1.95 0.000% * 0.0235% (0.32 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 15 20.56 +/- 0.99 0.000% * 0.0073% (0.10 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 GLU- 36 18.16 +/- 1.86 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QB MET 11 33.18 +/- 3.42 0.000% * 0.0724% (0.98 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QB MET 11 28.79 +/- 2.90 0.000% * 0.0304% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 15 25.31 +/- 1.06 0.000% * 0.0175% (0.24 1.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 GLU- 36 34.22 +/- 1.03 0.000% * 0.0902% (0.12 10.00 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 15 22.67 +/- 1.18 0.000% * 0.0024% (0.03 1.00 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 14 24.47 +/- 2.08 0.000% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 108 - QB MET 11 31.19 +/- 2.88 0.000% * 0.0100% (0.14 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 GLU- 36 34.75 +/- 0.84 0.000% * 0.0161% (0.02 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 GLU- 36 28.78 +/- 0.58 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 GLU- 36 27.75 +/- 0.86 0.000% * 0.0012% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 20 (1.92, 2.29, 36.10 ppm): 28 chemical-shift based assignments, quality = 0.8, support = 3.27, residual support = 45.1: * O T HG3 MET 11 - QB MET 11 2.48 +/- 0.14 43.186% * 64.2177% (1.00 10.00 3.31 44.37) = 71.372% kept O T HB3 GLU- 14 - QG GLU- 14 2.38 +/- 0.15 55.618% * 19.7139% (0.31 10.00 3.21 47.55) = 28.218% kept T HB3 GLU- 14 - QG GLU- 15 5.12 +/- 0.85 1.086% * 14.6452% (0.23 10.00 2.32 1.53) = 0.409% T HB3 GLU- 14 - QB MET 11 8.94 +/- 1.37 0.033% * 0.6075% (0.95 10.00 0.02 0.02) = 0.001% T HG3 MET 11 - QG GLU- 14 9.69 +/- 1.58 0.030% * 0.2084% (0.32 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 15 10.67 +/- 1.57 0.010% * 0.1548% (0.24 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 GLU- 36 17.43 +/- 4.29 0.001% * 0.0800% (0.12 10.00 0.02 0.02) = 0.000% T HB3 GLU- 14 - HG3 GLU- 36 15.72 +/- 2.73 0.001% * 0.0757% (0.12 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 11.36 +/- 1.74 0.008% * 0.0048% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 15 10.76 +/- 1.75 0.011% * 0.0027% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 14 11.61 +/- 1.65 0.006% * 0.0036% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QB MET 11 17.31 +/- 3.00 0.001% * 0.0112% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 19.39 +/- 3.10 0.000% * 0.0198% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 GLU- 36 11.84 +/- 0.46 0.004% * 0.0014% (0.02 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 17.29 +/- 1.45 0.000% * 0.0106% (0.17 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 16.02 +/- 1.38 0.001% * 0.0064% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG3 GLU- 36 14.04 +/- 1.15 0.001% * 0.0025% (0.04 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 19.31 +/- 1.61 0.000% * 0.0143% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 18.55 +/- 1.27 0.000% * 0.0093% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 17.79 +/- 0.80 0.000% * 0.0069% (0.11 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 25.89 +/- 1.77 0.000% * 0.0579% (0.09 10.00 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 25.67 +/- 2.71 0.000% * 0.0441% (0.69 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 25.42 +/- 1.04 0.000% * 0.0430% (0.07 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 25.85 +/- 2.34 0.000% * 0.0288% (0.45 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HG3 GLU- 36 20.53 +/- 0.44 0.000% * 0.0055% (0.09 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 33.52 +/- 3.21 0.000% * 0.0179% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 GLU- 36 29.95 +/- 1.12 0.000% * 0.0036% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 GLU- 36 32.18 +/- 0.49 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 26 (4.31, 4.31, 53.06 ppm): 1 diagonal assignment: * HA ALA 12 - HA ALA 12 (0.75) kept Peak 27 (1.39, 4.31, 53.06 ppm): 13 chemical-shift based assignments, quality = 0.821, support = 2.0, residual support = 12.2: * O T QB ALA 12 - HA ALA 12 2.13 +/- 0.02 99.995% * 99.1918% (0.82 10.00 2.00 12.16) = 100.000% kept HG3 LYS+ 33 - HA ALA 12 14.07 +/- 3.02 0.003% * 0.0992% (0.82 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 12 18.61 +/- 2.29 0.000% * 0.0876% (0.72 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 12 18.75 +/- 1.60 0.000% * 0.0940% (0.78 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 12 20.86 +/- 1.51 0.000% * 0.0940% (0.78 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 12 19.55 +/- 2.02 0.000% * 0.0470% (0.39 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 12 21.56 +/- 2.27 0.000% * 0.0761% (0.63 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 12 29.17 +/- 3.24 0.000% * 0.0840% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 12 26.17 +/- 2.50 0.000% * 0.0292% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 12 31.25 +/- 1.94 0.000% * 0.0636% (0.53 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 12 31.91 +/- 2.44 0.000% * 0.0431% (0.36 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 12 35.58 +/- 1.43 0.000% * 0.0761% (0.63 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 12 30.23 +/- 1.96 0.000% * 0.0142% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 12.1: * O T HA ALA 12 - QB ALA 12 2.13 +/- 0.02 96.742% * 95.8001% (0.82 10.00 2.00 12.16) = 99.876% kept HA MET 11 - QB ALA 12 3.81 +/- 0.18 3.015% * 3.8011% (0.24 1.00 2.76 12.37) = 0.124% HA GLU- 14 - QB ALA 12 6.08 +/- 0.72 0.243% * 0.1045% (0.89 1.00 0.02 0.02) = 0.000% HA LEU 104 - QB ALA 12 24.17 +/- 2.32 0.000% * 0.1045% (0.89 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 12 20.19 +/- 1.91 0.000% * 0.0246% (0.21 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB ALA 12 26.28 +/- 2.37 0.000% * 0.0990% (0.85 1.00 0.02 0.02) = 0.000% HA TRP 87 - QB ALA 12 25.73 +/- 2.32 0.000% * 0.0275% (0.24 1.00 0.02 0.02) = 0.000% HB THR 77 - QB ALA 12 25.38 +/- 2.41 0.000% * 0.0193% (0.17 1.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 12 27.60 +/- 2.26 0.000% * 0.0193% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.94, support = 1.98, residual support = 9.82: * O T QB SER 13 - HA SER 13 2.43 +/- 0.14 78.518% * 64.1257% (1.00 10.00 1.93 7.71) = 87.898% kept O T HB3 SER 37 - HA SER 37 3.04 +/- 0.01 20.669% * 33.5377% (0.51 10.00 2.31 25.15) = 12.101% kept HB THR 39 - HA SER 37 5.49 +/- 0.38 0.684% * 0.0354% (0.53 1.00 0.02 2.98) = 0.000% T HB3 SER 37 - HA SER 13 14.12 +/- 2.63 0.003% * 0.6276% (0.95 10.00 0.02 0.02) = 0.000% T QB SER 13 - HA SER 37 14.59 +/- 3.15 0.005% * 0.3545% (0.53 10.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 46 8.98 +/- 0.56 0.033% * 0.0380% (0.57 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA THR 46 7.95 +/- 0.36 0.067% * 0.0137% (0.21 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 14.42 +/- 2.26 0.003% * 0.0662% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 37 10.91 +/- 0.63 0.011% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 13 13.94 +/- 2.26 0.004% * 0.0184% (0.28 1.00 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 22.98 +/- 2.17 0.000% * 0.4015% (0.61 10.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 23.58 +/- 0.75 0.000% * 0.3798% (0.57 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 15.81 +/- 0.44 0.001% * 0.0348% (0.52 1.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 15.32 +/- 0.23 0.001% * 0.0244% (0.37 1.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 22.01 +/- 0.34 0.000% * 0.0401% (0.60 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA THR 46 18.77 +/- 0.53 0.000% * 0.0112% (0.17 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 24.88 +/- 1.06 0.000% * 0.0308% (0.46 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 24.20 +/- 0.40 0.000% * 0.0215% (0.32 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 29.05 +/- 1.74 0.000% * 0.0576% (0.87 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 26.35 +/- 0.56 0.000% * 0.0335% (0.51 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 29.96 +/- 1.14 0.000% * 0.0628% (0.95 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 28.34 +/- 1.10 0.000% * 0.0402% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 13 32.10 +/- 2.20 0.000% * 0.0226% (0.34 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 37 34.09 +/- 0.64 0.000% * 0.0121% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.92 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 = 0.941, support = 1.98, residual support = 9.91: * O T HA SER 13 - QB SER 13 2.43 +/- 0.14 78.342% * 63.0953% (1.00 10.00 1.93 7.71) = 87.404% kept O T HA SER 37 - HB3 SER 37 3.04 +/- 0.01 20.621% * 34.5448% (0.53 10.00 2.31 25.15) = 12.596% kept HA GLU- 15 - QB SER 13 6.89 +/- 1.09 0.369% * 0.0653% (1.00 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 SER 37 5.69 +/- 0.24 0.509% * 0.0136% (0.21 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 SER 37 7.61 +/- 0.19 0.085% * 0.0577% (0.88 1.00 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 14.12 +/- 2.63 0.003% * 0.6102% (0.93 10.00 0.02 0.02) = 0.000% T HA SER 37 - QB SER 13 14.59 +/- 3.15 0.005% * 0.3696% (0.57 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 11.23 +/- 1.73 0.012% * 0.0610% (0.93 1.00 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 10.64 +/- 1.05 0.015% * 0.0370% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 SER 37 8.93 +/- 0.37 0.034% * 0.0083% (0.13 1.00 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 22.98 +/- 2.17 0.000% * 0.4223% (0.65 10.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 15.00 +/- 1.06 0.002% * 0.0345% (0.53 1.00 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 17.46 +/- 2.17 0.001% * 0.0618% (0.95 1.00 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 23.58 +/- 0.75 0.000% * 0.3947% (0.60 10.00 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 19.67 +/- 1.63 0.000% * 0.0651% (1.00 1.00 0.02 0.02) = 0.000% HA ASN 35 - QB SER 13 17.80 +/- 2.76 0.001% * 0.0145% (0.22 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 SER 37 18.27 +/- 0.67 0.000% * 0.0208% (0.32 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 22.86 +/- 0.60 0.000% * 0.0609% (0.93 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB SER 13 20.81 +/- 1.85 0.000% * 0.0223% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB SER 13 19.11 +/- 2.24 0.000% * 0.0088% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 56 - QB SER 13 23.63 +/- 1.77 0.000% * 0.0163% (0.25 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 SER 37 24.60 +/- 0.53 0.000% * 0.0152% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 33 (3.86, 3.86, 64.22 ppm): 2 diagonal assignments: * QB SER 13 - QB SER 13 (1.00) kept HB3 SER 37 - HB3 SER 37 (0.88) kept Peak 34 (4.31, 4.31, 56.62 ppm): 2 diagonal assignments: * HA GLU- 14 - HA GLU- 14 (1.00) kept HA MET 11 - HA MET 11 (0.16) kept Peak 35 (2.08, 4.31, 56.62 ppm): 16 chemical-shift based assignments, quality = 0.961, support = 3.02, residual support = 47.4: * O T HB2 GLU- 14 - HA GLU- 14 2.72 +/- 0.18 84.949% * 70.8449% (1.00 10.00 2.96 47.55) = 93.621% kept O T HG2 MET 11 - HA MET 11 3.80 +/- 0.46 14.780% * 27.7398% (0.39 10.00 4.00 44.37) = 6.378% kept T HG2 MET 11 - HA GLU- 14 9.91 +/- 1.28 0.053% * 0.7069% (1.00 10.00 0.02 0.02) = 0.001% T HB2 GLU- 14 - HA MET 11 9.58 +/- 1.35 0.091% * 0.2780% (0.39 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 14 11.88 +/- 3.03 0.033% * 0.0219% (0.31 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA MET 11 16.31 +/- 3.83 0.086% * 0.0043% (0.06 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA GLU- 14 15.43 +/- 1.56 0.003% * 0.0109% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 16.85 +/- 3.62 0.004% * 0.0086% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 22.59 +/- 1.22 0.000% * 0.0702% (0.99 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 26.03 +/- 1.97 0.000% * 0.1093% (0.15 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 24.30 +/- 1.67 0.000% * 0.0266% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 29.17 +/- 1.93 0.000% * 0.0702% (0.99 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 34.30 +/- 3.37 0.000% * 0.0429% (0.06 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 30.73 +/- 2.34 0.000% * 0.0276% (0.39 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 36.90 +/- 3.59 0.000% * 0.0276% (0.39 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 31.94 +/- 2.99 0.000% * 0.0104% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 36 (2.27, 4.31, 56.62 ppm): 18 chemical-shift based assignments, quality = 0.877, support = 3.45, residual support = 46.6: * O T QG GLU- 14 - HA GLU- 14 2.30 +/- 0.46 53.458% * 45.0668% (1.00 10.00 3.47 47.55) = 83.140% kept O T QB MET 11 - HA MET 11 2.30 +/- 0.14 45.750% * 10.0127% (0.22 10.00 3.38 44.37) = 15.808% kept T QG GLU- 15 - HA GLU- 14 4.80 +/- 0.65 0.700% * 43.4925% (0.97 10.00 2.89 1.53) = 1.051% kept T QB MET 11 - HA GLU- 14 8.71 +/- 1.34 0.041% * 0.2551% (0.57 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA MET 11 9.46 +/- 1.54 0.022% * 0.1769% (0.39 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA MET 11 9.89 +/- 1.81 0.022% * 0.1707% (0.38 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLU- 14 11.68 +/- 1.27 0.003% * 0.0447% (0.99 1.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA GLU- 14 17.00 +/- 1.27 0.000% * 0.4497% (1.00 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 11 18.28 +/- 3.73 0.002% * 0.0055% (0.12 1.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA MET 11 24.38 +/- 2.69 0.000% * 0.1765% (0.39 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 14 15.48 +/- 1.27 0.001% * 0.0139% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 11 19.03 +/- 2.04 0.000% * 0.0175% (0.39 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 14 21.76 +/- 1.03 0.000% * 0.0310% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 14 25.50 +/- 1.63 0.000% * 0.0435% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 11 28.73 +/- 2.30 0.000% * 0.0121% (0.27 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA MET 11 31.11 +/- 2.61 0.000% * 0.0171% (0.38 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 14 30.47 +/- 1.91 0.000% * 0.0100% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA MET 11 37.83 +/- 3.99 0.000% * 0.0039% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.58 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 = 0.974, support = 2.97, residual support = 47.3: * O T HA GLU- 14 - HB2 GLU- 14 2.72 +/- 0.18 79.000% * 81.8190% (1.00 10.00 2.96 47.55) = 96.949% kept O T HA MET 11 - HG2 MET 11 3.80 +/- 0.46 14.006% * 12.5962% (0.15 10.00 4.00 44.37) = 2.646% kept HA ALA 12 - HG2 MET 11 4.58 +/- 0.88 6.271% * 4.2890% (0.37 1.00 2.86 12.37) = 0.403% HA ALA 12 - HB2 GLU- 14 6.86 +/- 1.24 0.578% * 0.0802% (0.98 1.00 0.02 0.02) = 0.001% T HA MET 11 - HB2 GLU- 14 9.58 +/- 1.35 0.087% * 0.3364% (0.41 10.00 0.02 0.02) = 0.000% T HA GLU- 14 - HG2 MET 11 9.91 +/- 1.28 0.049% * 0.3064% (0.37 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 19.37 +/- 1.47 0.001% * 0.0307% (0.38 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 26.03 +/- 1.97 0.000% * 0.1203% (0.15 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 14.75 +/- 0.62 0.003% * 0.0045% (0.06 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 15.53 +/- 1.21 0.003% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 GLU- 14 26.15 +/- 1.13 0.000% * 0.0655% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 28.09 +/- 1.29 0.000% * 0.0811% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 23.78 +/- 1.25 0.000% * 0.0182% (0.22 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 25.60 +/- 1.58 0.000% * 0.0253% (0.31 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 34.30 +/- 3.37 0.000% * 0.0495% (0.06 10.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 29.08 +/- 1.33 0.000% * 0.0253% (0.31 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 27.14 +/- 2.65 0.000% * 0.0115% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 25.68 +/- 0.91 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 22.45 +/- 1.01 0.000% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 GLU- 14 27.12 +/- 1.26 0.000% * 0.0111% (0.14 1.00 0.02 0.02) = 0.000% HA LEU 104 - HG2 MET 11 31.17 +/- 2.94 0.000% * 0.0245% (0.30 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 ARG+ 54 26.30 +/- 0.33 0.000% * 0.0096% (0.12 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 34.71 +/- 3.10 0.000% * 0.0304% (0.37 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 32.15 +/- 2.57 0.000% * 0.0118% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 29.32 +/- 2.79 0.000% * 0.0068% (0.08 1.00 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 33.67 +/- 3.52 0.000% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 25.01 +/- 0.46 0.000% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 ARG+ 54 23.05 +/- 0.84 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 36.35 +/- 3.17 0.000% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 87 - HG2 MET 11 33.92 +/- 2.96 0.000% * 0.0041% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.833, support = 3.22, residual support = 46.3: * O T QG GLU- 14 - HB2 GLU- 14 2.39 +/- 0.16 43.309% * 45.4322% (1.00 10.00 3.21 47.55) = 77.494% kept O T QB MET 11 - HG2 MET 11 2.28 +/- 0.15 55.867% * 9.6322% (0.21 10.00 3.31 44.37) = 21.194% kept T QG GLU- 15 - HB2 GLU- 14 5.44 +/- 0.83 0.760% * 43.8452% (0.97 10.00 2.45 1.53) = 1.312% kept T QB MET 11 - HB2 GLU- 14 8.85 +/- 1.01 0.025% * 0.2572% (0.57 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HG2 MET 11 9.77 +/- 1.23 0.013% * 0.1701% (0.37 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HG2 MET 11 10.51 +/- 1.60 0.012% * 0.1642% (0.36 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 11.97 +/- 1.75 0.004% * 0.0450% (0.99 1.00 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 15.31 +/- 0.62 0.001% * 0.0459% (0.10 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 GLU- 14 13.87 +/- 1.41 0.001% * 0.0140% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 17.03 +/- 1.53 0.000% * 0.0453% (1.00 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 14.05 +/- 0.60 0.001% * 0.0067% (0.15 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ARG+ 54 11.67 +/- 1.25 0.004% * 0.0015% (0.03 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 22.68 +/- 1.80 0.000% * 0.0668% (0.15 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 23.14 +/- 1.03 0.000% * 0.0645% (0.14 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 19.67 +/- 1.88 0.000% * 0.0169% (0.37 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 16.70 +/- 0.94 0.000% * 0.0064% (0.14 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HG2 MET 11 19.69 +/- 3.32 0.000% * 0.0053% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 22.54 +/- 1.50 0.000% * 0.0312% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 24.94 +/- 1.55 0.000% * 0.0438% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 18.28 +/- 0.85 0.000% * 0.0066% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 25.05 +/- 2.64 0.000% * 0.0170% (0.37 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 30.65 +/- 3.40 0.000% * 0.0378% (0.08 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 29.18 +/- 2.37 0.000% * 0.0117% (0.26 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 31.99 +/- 2.52 0.000% * 0.0164% (0.36 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 14 30.42 +/- 2.28 0.000% * 0.0101% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ARG+ 54 27.82 +/- 1.29 0.000% * 0.0021% (0.05 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG2 MET 11 38.39 +/- 3.87 0.000% * 0.0038% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 42 (4.31, 2.27, 36.31 ppm): 30 chemical-shift based assignments, quality = 0.911, support = 3.46, residual support = 47.2: * O T HA GLU- 14 - QG GLU- 14 2.30 +/- 0.46 52.744% * 85.4905% (1.00 10.00 3.47 47.55) = 89.768% kept O T HA MET 11 - QB MET 11 2.30 +/- 0.14 45.011% * 11.4057% (0.13 10.00 3.38 44.37) = 10.220% kept T HA GLU- 14 - QG GLU- 15 4.80 +/- 0.65 0.689% * 0.7522% (0.88 10.00 0.02 1.53) = 0.010% HA ALA 12 - QB MET 11 4.15 +/- 0.21 1.366% * 0.0272% (0.32 1.00 0.02 12.37) = 0.001% T HA GLU- 14 - QB MET 11 8.71 +/- 1.34 0.040% * 0.2774% (0.32 10.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 14 9.46 +/- 1.54 0.022% * 0.3515% (0.41 10.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 9.89 +/- 1.81 0.021% * 0.3092% (0.36 10.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 14 6.96 +/- 0.58 0.064% * 0.0838% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 15 8.44 +/- 1.12 0.040% * 0.0737% (0.86 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 15.45 +/- 1.18 0.001% * 0.2823% (0.33 10.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 16.68 +/- 1.62 0.000% * 0.3209% (0.38 10.00 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 15 19.23 +/- 1.60 0.000% * 0.0602% (0.70 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 23.95 +/- 2.56 0.000% * 0.1041% (0.12 10.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 17.60 +/- 1.68 0.000% * 0.0167% (0.20 1.00 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 14 23.26 +/- 1.37 0.000% * 0.0685% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 23.63 +/- 1.72 0.000% * 0.0746% (0.87 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 24.76 +/- 1.60 0.000% * 0.0847% (0.99 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 22.11 +/- 1.65 0.000% * 0.0264% (0.31 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 21.13 +/- 1.50 0.000% * 0.0190% (0.22 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 22.66 +/- 1.11 0.000% * 0.0232% (0.27 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 24.82 +/- 1.47 0.000% * 0.0232% (0.27 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 25.47 +/- 1.68 0.000% * 0.0264% (0.31 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 15 22.17 +/- 1.61 0.000% * 0.0102% (0.12 1.00 0.02 0.02) = 0.000% HA LEU 104 - QB MET 11 27.38 +/- 2.86 0.000% * 0.0222% (0.26 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 14 23.85 +/- 1.61 0.000% * 0.0116% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 30.57 +/- 3.20 0.000% * 0.0275% (0.32 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 25.72 +/- 2.85 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 29.83 +/- 3.30 0.000% * 0.0086% (0.10 1.00 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 32.09 +/- 3.15 0.000% * 0.0086% (0.10 1.00 0.02 0.02) = 0.000% HA TRP 87 - QB MET 11 29.86 +/- 3.06 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.10 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 = 0.867, support = 3.22, residual support = 46.3: * O T HB3 GLU- 14 - QG GLU- 14 2.38 +/- 0.15 55.633% * 45.1588% (1.00 10.00 3.21 47.55) = 79.646% kept O T HG3 MET 11 - QB MET 11 2.48 +/- 0.14 43.198% * 13.8631% (0.31 10.00 3.31 44.37) = 18.985% kept T HB3 GLU- 14 - QG GLU- 15 5.12 +/- 0.85 1.086% * 39.7329% (0.88 10.00 2.32 1.53) = 1.368% kept T HG3 MET 11 - QG GLU- 14 9.69 +/- 1.58 0.030% * 0.4272% (0.95 10.00 0.02 0.02) = 0.000% T HB3 GLU- 14 - QB MET 11 8.94 +/- 1.37 0.033% * 0.1466% (0.32 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 15 10.67 +/- 1.57 0.010% * 0.3759% (0.83 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 11.36 +/- 1.74 0.008% * 0.0193% (0.43 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 16.02 +/- 1.38 0.001% * 0.0220% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 17.29 +/- 1.45 0.000% * 0.0345% (0.76 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 19.31 +/- 1.61 0.000% * 0.0392% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 17.79 +/- 0.80 0.000% * 0.0110% (0.24 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 18.55 +/- 1.27 0.000% * 0.0126% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 19.39 +/- 3.10 0.000% * 0.0071% (0.16 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 25.89 +/- 1.77 0.000% * 0.0697% (0.15 10.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 25.42 +/- 1.04 0.000% * 0.0613% (0.14 10.00 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 25.67 +/- 2.71 0.000% * 0.0127% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 25.85 +/- 2.34 0.000% * 0.0041% (0.09 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 33.52 +/- 3.21 0.000% * 0.0023% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 50 (4.41, 4.41, 56.54 ppm): 3 diagonal assignments: * HA GLU- 15 - HA GLU- 15 (1.00) kept HA LEU 40 - HA LEU 40 (0.76) kept HA ASN 35 - HA ASN 35 (0.04) kept Peak 51 (2.27, 4.41, 56.54 ppm): 27 chemical-shift based assignments, quality = 0.998, support = 2.23, residual support = 9.97: * O T QG GLU- 15 - HA GLU- 15 2.48 +/- 0.51 95.271% * 49.8424% (1.00 10.00 2.21 10.35) = 95.712% kept T QG GLU- 14 - HA GLU- 15 4.56 +/- 0.68 4.422% * 48.1014% (0.97 10.00 2.80 1.53) = 4.288% kept T QB MET 11 - HA GLU- 15 10.92 +/- 1.74 0.028% * 0.3619% (0.73 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLU- 15 8.02 +/- 1.14 0.178% * 0.0460% (0.92 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA LEU 40 11.75 +/- 1.75 0.014% * 0.4031% (0.81 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA LEU 40 10.45 +/- 0.27 0.029% * 0.0372% (0.75 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA LEU 40 16.06 +/- 1.41 0.002% * 0.3890% (0.78 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASN 35 13.26 +/- 2.26 0.007% * 0.0924% (0.19 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LEU 40 13.21 +/- 0.44 0.007% * 0.0395% (0.79 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 15 13.80 +/- 0.54 0.005% * 0.0489% (0.98 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA LEU 40 19.63 +/- 3.00 0.001% * 0.2927% (0.59 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASN 35 16.64 +/- 1.77 0.002% * 0.0892% (0.18 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 40 13.85 +/- 0.66 0.006% * 0.0212% (0.43 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA ASN 35 18.93 +/- 3.60 0.002% * 0.0671% (0.13 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 15 14.07 +/- 1.09 0.006% * 0.0099% (0.20 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA ASN 35 14.66 +/- 0.39 0.004% * 0.0085% (0.17 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 15 18.15 +/- 0.72 0.001% * 0.0262% (0.53 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 40 20.14 +/- 0.47 0.001% * 0.0350% (0.70 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASN 35 12.49 +/- 0.22 0.011% * 0.0018% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 40 16.24 +/- 0.42 0.002% * 0.0080% (0.16 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ASN 35 17.22 +/- 0.51 0.002% * 0.0091% (0.18 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 15 23.12 +/- 1.17 0.000% * 0.0432% (0.87 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASN 35 21.15 +/- 0.80 0.000% * 0.0080% (0.16 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASN 35 20.81 +/- 0.87 0.001% * 0.0049% (0.10 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 40 25.07 +/- 0.42 0.000% * 0.0055% (0.11 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 15 27.74 +/- 1.12 0.000% * 0.0067% (0.14 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASN 35 28.73 +/- 0.87 0.000% * 0.0013% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 52 (2.01, 4.41, 56.54 ppm): 36 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 10.3: * O T QB GLU- 15 - HA GLU- 15 2.42 +/- 0.14 98.532% * 95.2027% (1.00 10.00 3.00 10.35) = 99.995% kept T HB2 GLN 17 - HA GLU- 15 6.12 +/- 0.23 0.401% * 0.9520% (1.00 10.00 0.02 0.68) = 0.004% T HB3 PRO 68 - HA GLU- 15 9.47 +/- 2.49 0.079% * 0.7623% (0.80 10.00 0.02 0.02) = 0.001% HB ILE 19 - HA GLU- 15 7.12 +/- 0.54 0.173% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% T QB GLU- 15 - HA LEU 40 12.15 +/- 1.76 0.009% * 0.7699% (0.81 10.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 40 6.58 +/- 0.57 0.305% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% T HB3 PRO 68 - HA LEU 40 13.58 +/- 0.70 0.004% * 0.6165% (0.65 10.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ASN 35 6.63 +/- 0.60 0.342% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 15 10.22 +/- 1.38 0.025% * 0.0391% (0.41 1.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HA LEU 40 16.22 +/- 0.56 0.001% * 0.7699% (0.81 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 15 11.03 +/- 1.67 0.017% * 0.0463% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLU- 15 9.92 +/- 1.25 0.030% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 40 13.13 +/- 2.00 0.008% * 0.0375% (0.39 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 40 12.17 +/- 0.40 0.007% * 0.0436% (0.46 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 40 10.87 +/- 0.45 0.013% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 40 13.29 +/- 0.55 0.004% * 0.0317% (0.33 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ASN 35 9.52 +/- 0.26 0.028% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA ASN 35 13.88 +/- 2.12 0.005% * 0.0177% (0.19 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ASN 35 11.52 +/- 0.26 0.009% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA LEU 40 17.04 +/- 0.56 0.001% * 0.0498% (0.52 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 15 19.11 +/- 0.98 0.000% * 0.0901% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA ASN 35 13.59 +/- 0.52 0.003% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA LEU 40 15.22 +/- 0.42 0.002% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 40 20.82 +/- 0.45 0.000% * 0.0728% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ASN 35 16.86 +/- 0.53 0.001% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LEU 40 21.92 +/- 0.42 0.000% * 0.0763% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLU- 15 18.69 +/- 1.62 0.001% * 0.0212% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 15 23.19 +/- 0.53 0.000% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA ASN 35 19.41 +/- 1.07 0.000% * 0.0177% (0.19 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ASN 35 18.78 +/- 0.62 0.000% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 15 19.79 +/- 0.54 0.000% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ASN 35 18.86 +/- 1.62 0.001% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 15 27.33 +/- 0.44 0.000% * 0.0944% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA ASN 35 22.51 +/- 0.61 0.000% * 0.0114% (0.12 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ASN 35 27.95 +/- 0.52 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA ASN 35 22.46 +/- 0.61 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.992, support = 2.22, residual support = 9.99: * O T HA GLU- 15 - QG GLU- 15 2.48 +/- 0.51 89.298% * 48.4855% (1.00 10.00 2.21 10.35) = 95.972% kept T HA GLU- 15 - QG GLU- 14 4.56 +/- 0.68 3.900% * 42.6599% (0.88 10.00 2.80 1.53) = 3.688% kept HA SER 13 - QG GLU- 14 5.25 +/- 0.52 1.692% * 5.6428% (0.88 1.00 2.65 6.61) = 0.212% HA SER 13 - QG GLU- 15 5.81 +/- 1.32 3.778% * 1.5213% (1.00 1.00 0.63 0.02) = 0.127% HA SER 13 - QB MET 11 6.15 +/- 0.76 0.747% * 0.0117% (0.24 1.00 0.02 0.02) = 0.000% HA GLN 17 - QG GLU- 15 6.95 +/- 0.53 0.287% * 0.0275% (0.57 1.00 0.02 0.68) = 0.000% T HA LEU 40 - QG GLU- 15 11.75 +/- 1.75 0.012% * 0.4587% (0.95 10.00 0.02 0.02) = 0.000% HA GLN 17 - QG GLU- 14 7.70 +/- 1.10 0.191% * 0.0242% (0.50 1.00 0.02 0.02) = 0.000% T HA GLU- 15 - QB MET 11 10.92 +/- 1.74 0.025% * 0.1169% (0.24 10.00 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 15 10.76 +/- 2.14 0.031% * 0.0275% (0.57 1.00 0.02 0.02) = 0.000% T HA LEU 40 - QG GLU- 14 16.06 +/- 1.41 0.002% * 0.4035% (0.83 10.00 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 15 13.26 +/- 2.26 0.006% * 0.1079% (0.22 10.00 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 14 16.64 +/- 1.77 0.001% * 0.0950% (0.20 10.00 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 15 15.99 +/- 0.76 0.002% * 0.0484% (1.00 1.00 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 14 14.75 +/- 1.85 0.003% * 0.0242% (0.50 1.00 0.02 0.02) = 0.000% T HA LEU 40 - QB MET 11 19.63 +/- 3.00 0.001% * 0.1106% (0.23 10.00 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 14 16.71 +/- 1.28 0.001% * 0.0426% (0.88 1.00 0.02 0.02) = 0.000% HA SER 37 - QB MET 11 15.07 +/- 3.80 0.006% * 0.0066% (0.14 1.00 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 15 15.69 +/- 1.26 0.002% * 0.0165% (0.34 1.00 0.02 0.02) = 0.000% T HA ASN 35 - QB MET 11 18.93 +/- 3.60 0.001% * 0.0260% (0.05 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 15 13.48 +/- 1.78 0.005% * 0.0066% (0.14 1.00 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 14 18.99 +/- 1.56 0.001% * 0.0276% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 17 - QB MET 11 15.16 +/- 1.99 0.003% * 0.0066% (0.14 1.00 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 15 19.29 +/- 0.99 0.001% * 0.0314% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 14 19.82 +/- 1.29 0.000% * 0.0146% (0.30 1.00 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 15 19.43 +/- 0.83 0.001% * 0.0121% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 14 17.75 +/- 1.41 0.001% * 0.0058% (0.12 1.00 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 14 20.43 +/- 1.47 0.000% * 0.0106% (0.22 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB MET 11 24.16 +/- 2.38 0.000% * 0.0117% (0.24 1.00 0.02 0.02) = 0.000% HA THR 46 - QB MET 11 27.04 +/- 2.90 0.000% * 0.0076% (0.16 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB MET 11 21.19 +/- 3.03 0.000% * 0.0016% (0.03 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB MET 11 23.85 +/- 2.83 0.000% * 0.0040% (0.08 1.00 0.02 0.02) = 0.000% HA ILE 56 - QB MET 11 27.93 +/- 2.57 0.000% * 0.0029% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 55 (2.27, 2.27, 36.40 ppm): 3 diagonal assignments: * QG GLU- 15 - QG GLU- 15 (1.00) kept QG GLU- 14 - QG GLU- 14 (0.85) kept QB MET 11 - QB MET 11 (0.18) kept Peak 59 (4.04, 4.04, 45.84 ppm): 1 diagonal assignment: * HA1 GLY 16 - HA1 GLY 16 (1.00) kept Peak 60 (4.42, 4.42, 54.38 ppm): 1 diagonal assignment: * HA GLN 17 - HA GLN 17 (1.00) kept Peak 61 (2.01, 4.42, 54.38 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.9: * O T HB2 GLN 17 - HA GLN 17 2.56 +/- 0.10 99.125% * 97.7872% (1.00 10.00 4.00 83.87) = 99.994% kept T QB GLU- 15 - HA GLN 17 6.71 +/- 0.25 0.318% * 0.9779% (1.00 10.00 0.02 0.68) = 0.003% T HB3 PRO 68 - HA GLN 17 8.44 +/- 2.87 0.308% * 0.7830% (0.80 10.00 0.02 0.02) = 0.002% HB ILE 19 - HA GLN 17 7.58 +/- 0.41 0.163% * 0.0554% (0.57 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLN 17 9.77 +/- 2.12 0.064% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLN 17 12.65 +/- 1.21 0.009% * 0.0402% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLN 17 12.21 +/- 0.74 0.009% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 17 15.55 +/- 0.54 0.002% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLN 17 19.62 +/- 0.64 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLN 17 21.21 +/- 0.65 0.000% * 0.0925% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLN 17 22.85 +/- 0.66 0.000% * 0.0969% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLN 17 20.70 +/- 0.95 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 83.9: * O T QG GLN 17 - HA GLN 17 2.81 +/- 0.53 99.809% * 98.5118% (0.76 10.00 4.31 83.87) = 99.998% kept T HB VAL 70 - HA GLN 17 8.92 +/- 1.04 0.178% * 1.0767% (0.84 10.00 0.02 0.02) = 0.002% HB2 MET 96 - HA GLN 17 15.66 +/- 0.40 0.005% * 0.1278% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 17 16.84 +/- 1.23 0.003% * 0.0730% (0.57 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 17 19.21 +/- 1.10 0.002% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 17 18.88 +/- 0.61 0.002% * 0.0440% (0.34 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLN 17 21.12 +/- 0.42 0.001% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 63 (4.42, 2.01, 31.84 ppm): 24 chemical-shift based assignments, quality = 0.201, support = 3.53, residual support = 49.6: * O T HA GLN 17 - HB2 GLN 17 2.56 +/- 0.10 41.585% * 57.9333% (0.24 10.00 4.00 83.87) = 53.327% kept O T HA GLU- 15 - QB GLU- 15 2.42 +/- 0.14 57.265% * 36.8149% (0.15 10.00 3.00 10.35) = 46.665% kept T HA GLN 17 - HB3 PRO 68 8.44 +/- 2.87 0.117% * 1.4535% (0.61 10.00 0.02 0.02) = 0.004% T HA GLN 17 - QB GLU- 15 6.71 +/- 0.25 0.126% * 0.6503% (0.27 10.00 0.02 0.68) = 0.002% T HA GLU- 15 - HB2 GLN 17 6.12 +/- 0.23 0.225% * 0.3280% (0.14 10.00 0.02 0.68) = 0.002% T HA GLU- 15 - HB3 PRO 68 9.47 +/- 2.49 0.043% * 0.8229% (0.34 10.00 0.02 0.02) = 0.001% HA SER 13 - QB GLU- 15 5.43 +/- 0.47 0.590% * 0.0368% (0.15 1.00 0.02 0.02) = 0.000% T HA LEU 40 - QB GLU- 15 12.15 +/- 1.76 0.005% * 0.2441% (0.10 10.00 0.02 0.02) = 0.000% T HA LEU 40 - HB3 PRO 68 13.58 +/- 0.70 0.002% * 0.5455% (0.23 10.00 0.02 0.02) = 0.000% HA SER 37 - QB GLU- 15 11.21 +/- 2.16 0.012% * 0.0650% (0.27 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 68 13.54 +/- 3.04 0.005% * 0.0823% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 17 11.14 +/- 1.25 0.009% * 0.0328% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 GLN 17 11.48 +/- 0.84 0.006% * 0.0305% (0.13 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 GLN 17 16.22 +/- 0.56 0.001% * 0.2174% (0.09 10.00 0.02 0.02) = 0.000% HA VAL 42 - QB GLU- 15 13.01 +/- 1.30 0.003% * 0.0394% (0.16 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 PRO 68 14.54 +/- 0.29 0.001% * 0.0882% (0.37 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 68 16.13 +/- 0.72 0.001% * 0.1454% (0.61 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 PRO 68 15.00 +/- 1.23 0.001% * 0.0765% (0.32 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 17 13.72 +/- 0.32 0.002% * 0.0351% (0.15 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 GLN 17 15.86 +/- 1.07 0.001% * 0.0574% (0.24 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB GLU- 15 15.85 +/- 0.55 0.001% * 0.0342% (0.14 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 GLN 17 18.61 +/- 1.32 0.000% * 0.0579% (0.24 1.00 0.02 0.02) = 0.000% HA THR 46 - QB GLU- 15 19.55 +/- 0.70 0.000% * 0.0645% (0.27 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 68 22.59 +/- 1.22 0.000% * 0.1441% (0.60 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 64 (2.01, 2.01, 31.84 ppm): 3 diagonal assignments: HB3 PRO 68 - HB3 PRO 68 (0.49) kept QB GLU- 15 - QB GLU- 15 (0.27) kept * HB2 GLN 17 - HB2 GLN 17 (0.24) kept Peak 65 (2.21, 2.01, 31.84 ppm): 21 chemical-shift based assignments, quality = 0.185, support = 4.31, residual support = 83.8: * O T QG GLN 17 - HB2 GLN 17 2.39 +/- 0.10 98.386% * 84.9728% (0.18 10.00 4.31 83.87) = 99.976% kept T QG GLN 17 - QB GLU- 15 5.33 +/- 0.64 1.120% * 0.9538% (0.21 10.00 0.02 0.68) = 0.013% T QG GLN 17 - HB3 PRO 68 8.63 +/- 2.95 0.299% * 2.1320% (0.46 10.00 0.02 0.02) = 0.008% T HB VAL 70 - HB3 PRO 68 7.55 +/- 0.23 0.103% * 2.3301% (0.51 10.00 0.02 0.02) = 0.003% T HB VAL 70 - QB GLU- 15 8.64 +/- 1.43 0.070% * 1.0424% (0.23 10.00 0.02 0.02) = 0.001% T HB VAL 70 - HB2 GLN 17 11.09 +/- 0.95 0.011% * 0.9287% (0.20 10.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB3 PRO 68 16.59 +/- 1.51 0.001% * 1.8047% (0.39 10.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - QB GLU- 15 14.93 +/- 1.98 0.002% * 0.8073% (0.18 10.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - QB GLU- 15 18.60 +/- 0.73 0.000% * 0.8073% (0.18 10.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB2 GLN 17 19.87 +/- 0.57 0.000% * 0.7193% (0.16 10.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB2 GLN 17 20.85 +/- 1.06 0.000% * 0.7193% (0.16 10.00 0.02 0.02) = 0.000% HB2 MET 96 - QB GLU- 15 16.35 +/- 1.21 0.001% * 0.1237% (0.27 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 PRO 68 18.78 +/- 0.31 0.000% * 0.2765% (0.60 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 GLN 17 16.48 +/- 0.39 0.001% * 0.1102% (0.24 1.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB3 PRO 68 26.99 +/- 1.59 0.000% * 1.8047% (0.39 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLN 17 15.61 +/- 1.32 0.001% * 0.0629% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 PRO 68 18.85 +/- 1.26 0.000% * 0.0952% (0.21 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QB GLU- 15 18.95 +/- 1.09 0.000% * 0.0707% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 PRO 68 24.33 +/- 1.86 0.000% * 0.1579% (0.34 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QB GLU- 15 19.63 +/- 1.28 0.000% * 0.0426% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 GLN 17 20.60 +/- 0.68 0.000% * 0.0379% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 66 (4.42, 2.21, 33.80 ppm): 16 chemical-shift based assignments, quality = 0.759, support = 4.28, residual support = 83.2: * O T HA GLN 17 - QG GLN 17 2.81 +/- 0.53 72.414% * 97.2802% (0.76 10.00 4.31 83.87) = 99.252% kept HA GLU- 15 - QG GLN 17 4.34 +/- 1.09 26.085% * 2.0328% (0.43 1.00 0.74 0.68) = 0.747% HA SER 13 - QG GLN 17 8.88 +/- 1.37 0.516% * 0.0551% (0.43 1.00 0.02 0.02) = 0.000% T HA GLN 17 - HB VAL 70 8.92 +/- 1.04 0.090% * 0.1993% (0.16 10.00 0.02 0.02) = 0.000% HA LEU 40 - HB VAL 70 6.90 +/- 0.61 0.593% * 0.0075% (0.06 1.00 0.02 32.71) = 0.000% HA VAL 42 - HB VAL 70 7.57 +/- 0.33 0.197% * 0.0121% (0.09 1.00 0.02 1.25) = 0.000% HA PRO 58 - QG GLN 17 11.34 +/- 0.87 0.017% * 0.0512% (0.40 1.00 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 17 12.77 +/- 0.63 0.010% * 0.0590% (0.46 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB VAL 70 9.76 +/- 1.09 0.047% * 0.0113% (0.09 1.00 0.02 0.02) = 0.000% HA SER 37 - QG GLN 17 15.93 +/- 1.56 0.004% * 0.0973% (0.76 1.00 0.02 0.02) = 0.000% HA THR 46 - QG GLN 17 15.57 +/- 0.79 0.003% * 0.0964% (0.76 1.00 0.02 0.02) = 0.000% HA SER 37 - HB VAL 70 12.70 +/- 0.60 0.010% * 0.0199% (0.16 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG GLN 17 14.39 +/- 1.01 0.005% * 0.0365% (0.29 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB VAL 70 13.88 +/- 0.82 0.006% * 0.0105% (0.08 1.00 0.02 0.02) = 0.000% HA SER 13 - HB VAL 70 15.51 +/- 1.36 0.003% * 0.0113% (0.09 1.00 0.02 0.02) = 0.000% HA THR 46 - HB VAL 70 18.32 +/- 0.61 0.001% * 0.0197% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 67 (2.01, 2.21, 33.80 ppm): 24 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 83.9: * O T HB2 GLN 17 - QG GLN 17 2.39 +/- 0.10 97.666% * 95.9708% (0.76 10.00 4.31 83.87) = 99.986% kept T QB GLU- 15 - QG GLN 17 5.33 +/- 0.64 1.110% * 0.9597% (0.76 10.00 0.02 0.68) = 0.011% T HB3 PRO 68 - QG GLN 17 8.63 +/- 2.95 0.297% * 0.7685% (0.61 10.00 0.02 0.02) = 0.002% HB ILE 19 - QG GLN 17 6.87 +/- 1.32 0.398% * 0.0543% (0.43 1.00 0.02 0.02) = 0.000% T HB3 PRO 68 - HB VAL 70 7.55 +/- 0.23 0.102% * 0.1574% (0.13 10.00 0.02 0.02) = 0.000% T QB GLU- 15 - HB VAL 70 8.64 +/- 1.43 0.070% * 0.1966% (0.16 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLN 17 10.04 +/- 2.32 0.052% * 0.0467% (0.37 1.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HB VAL 70 11.09 +/- 0.95 0.011% * 0.1966% (0.16 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB VAL 70 7.30 +/- 1.05 0.209% * 0.0096% (0.08 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLN 17 10.90 +/- 1.91 0.022% * 0.0395% (0.31 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLN 17 18.31 +/- 1.46 0.001% * 0.9078% (0.72 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG GLN 17 10.90 +/- 1.60 0.019% * 0.0168% (0.13 1.00 0.02 0.02) = 0.000% HB ILE 19 - HB VAL 70 10.08 +/- 0.49 0.018% * 0.0111% (0.09 1.00 0.02 0.02) = 0.000% T HB3 GLU- 100 - HB VAL 70 12.96 +/- 0.94 0.005% * 0.0438% (0.03 10.00 0.02 0.02) = 0.000% T HB3 GLU- 100 - QG GLN 17 19.52 +/- 1.12 0.000% * 0.2137% (0.17 10.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HB VAL 70 22.59 +/- 0.57 0.000% * 0.1860% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HB VAL 70 11.75 +/- 0.42 0.007% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HB VAL 70 13.67 +/- 0.84 0.003% * 0.0081% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QG GLN 17 19.44 +/- 0.55 0.000% * 0.0621% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB VAL 70 12.14 +/- 0.51 0.006% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB ILE 119 - QG GLN 17 16.21 +/- 0.62 0.001% * 0.0168% (0.13 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG GLN 17 22.49 +/- 0.59 0.000% * 0.0951% (0.76 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB VAL 70 16.52 +/- 0.55 0.001% * 0.0127% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB VAL 70 20.64 +/- 0.51 0.000% * 0.0195% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.01 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 = 3.58, residual support = 78.3: * O T HB VAL 18 - HA VAL 18 2.72 +/- 0.33 99.758% * 99.6862% (1.00 10.00 3.58 78.25) = 100.000% kept HB2 LEU 67 - HA VAL 18 7.91 +/- 1.02 0.220% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA VAL 18 12.59 +/- 0.90 0.012% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA VAL 18 14.51 +/- 0.61 0.006% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HA VAL 18 16.33 +/- 0.55 0.003% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA VAL 18 17.99 +/- 0.86 0.002% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 71 (0.86, 4.00, 62.64 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 78.2: * O T QG1 VAL 18 - HA VAL 18 2.58 +/- 0.18 97.898% * 98.7319% (1.00 10.00 4.15 78.25) = 99.997% kept QD1 LEU 71 - HA VAL 18 6.95 +/- 1.31 1.879% * 0.0825% (0.84 1.00 0.02 0.02) = 0.002% T QG1 VAL 70 - HA VAL 18 8.61 +/- 1.01 0.114% * 0.9678% (0.98 10.00 0.02 0.02) = 0.001% HB3 LEU 63 - HA VAL 18 8.62 +/- 1.01 0.095% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 18 12.05 +/- 0.58 0.010% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 18 17.41 +/- 0.58 0.001% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA VAL 18 16.28 +/- 0.41 0.002% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.01 A, kept. Peak 72 (0.75, 4.00, 62.64 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 78.3: * O T QG2 VAL 18 - HA VAL 18 2.53 +/- 0.50 98.697% * 98.4101% (1.00 10.00 4.15 78.25) = 99.998% kept T QG1 VAL 41 - HA VAL 18 8.78 +/- 0.90 0.156% * 0.7521% (0.76 10.00 0.02 0.02) = 0.001% QD1 ILE 19 - HA VAL 18 6.01 +/- 0.18 0.952% * 0.0715% (0.73 1.00 0.02 22.81) = 0.001% QG1 VAL 43 - HA VAL 18 8.37 +/- 0.45 0.134% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 18 9.57 +/- 0.75 0.048% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HA VAL 18 15.31 +/- 0.74 0.004% * 0.5572% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - HA VAL 18 12.92 +/- 0.53 0.009% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.09 A, kept. Peak 73 (4.00, 1.96, 32.56 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.58, residual support = 78.3: * O T HA VAL 18 - HB VAL 18 2.72 +/- 0.33 99.966% * 99.3791% (1.00 10.00 3.58 78.25) = 100.000% kept HA VAL 70 - HB VAL 18 11.36 +/- 1.34 0.019% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - HB VAL 18 15.74 +/- 1.03 0.004% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 18 15.83 +/- 1.20 0.003% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 18 16.86 +/- 0.68 0.002% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 18 17.11 +/- 0.40 0.002% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB VAL 18 16.81 +/- 0.83 0.002% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB VAL 18 18.51 +/- 0.80 0.001% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB VAL 18 21.79 +/- 0.65 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB VAL 18 21.91 +/- 1.14 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 74 (1.96, 1.96, 32.56 ppm): 1 diagonal assignment: * HB VAL 18 - HB VAL 18 (1.00) kept Peak 75 (0.86, 1.96, 32.56 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 78.3: * O T QG1 VAL 18 - HB VAL 18 2.12 +/- 0.01 99.864% * 99.5994% (1.00 10.00 3.44 78.25) = 100.000% kept QD1 LEU 71 - HB VAL 18 8.90 +/- 1.47 0.053% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB VAL 18 8.71 +/- 1.67 0.050% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HB VAL 18 9.81 +/- 1.69 0.029% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB VAL 18 12.10 +/- 1.05 0.003% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 18 18.41 +/- 1.81 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB VAL 18 15.94 +/- 1.01 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 76 (0.75, 1.96, 32.56 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.27, residual support = 78.3: * O T QG2 VAL 18 - HB VAL 18 2.11 +/- 0.01 99.890% * 98.4101% (1.00 10.00 3.27 78.25) = 100.000% kept T QG1 VAL 41 - HB VAL 18 10.51 +/- 1.39 0.010% * 0.7521% (0.76 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 18 7.36 +/- 0.22 0.057% * 0.0715% (0.73 1.00 0.02 22.81) = 0.000% QG2 THR 46 - HB VAL 18 8.67 +/- 0.80 0.024% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB VAL 18 9.48 +/- 1.15 0.017% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 18 16.39 +/- 1.73 0.001% * 0.5572% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB VAL 18 14.66 +/- 0.92 0.001% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 77 (4.00, 0.86, 22.91 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 78.3: * O T HA VAL 18 - QG1 VAL 18 2.58 +/- 0.18 99.921% * 97.2871% (1.00 10.00 4.15 78.25) = 100.000% kept T HA VAL 70 - QG1 VAL 18 9.94 +/- 0.98 0.035% * 0.6683% (0.69 10.00 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 18 11.74 +/- 0.86 0.014% * 0.7064% (0.73 10.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 18 16.30 +/- 0.60 0.002% * 0.9643% (0.99 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 18 13.04 +/- 0.52 0.006% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 18 13.50 +/- 0.71 0.005% * 0.0920% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 18 13.60 +/- 0.56 0.005% * 0.0668% (0.69 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 18 13.01 +/- 0.63 0.007% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% HA GLN 32 - QG1 VAL 18 14.46 +/- 0.72 0.003% * 0.0436% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 18 16.69 +/- 0.92 0.001% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 78.3: * O T HB VAL 18 - QG1 VAL 18 2.12 +/- 0.01 99.949% * 99.6862% (1.00 10.00 3.44 78.25) = 100.000% kept HB2 LEU 67 - QG1 VAL 18 8.44 +/- 1.12 0.038% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 18 10.97 +/- 0.66 0.006% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 18 13.01 +/- 0.77 0.002% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG1 VAL 18 12.10 +/- 1.31 0.004% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 18 12.70 +/- 0.48 0.002% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 79 (0.86, 0.86, 22.91 ppm): 1 diagonal assignment: * QG1 VAL 18 - QG1 VAL 18 (1.00) kept Peak 80 (0.75, 0.86, 22.91 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 78.3: * O T QG2 VAL 18 - QG1 VAL 18 2.01 +/- 0.06 99.378% * 98.4101% (1.00 10.00 4.00 78.25) = 99.999% kept T QG1 VAL 41 - QG1 VAL 18 8.29 +/- 1.03 0.031% * 0.7521% (0.76 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - QG1 VAL 18 5.32 +/- 0.12 0.302% * 0.0715% (0.73 1.00 0.02 22.81) = 0.000% QG2 THR 46 - QG1 VAL 18 5.95 +/- 0.68 0.190% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - QG1 VAL 18 6.87 +/- 0.87 0.092% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QG1 VAL 18 13.44 +/- 1.26 0.001% * 0.5572% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - QG1 VAL 18 10.87 +/- 0.68 0.005% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 81 (4.00, 0.75, 22.78 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 78.2: * O T HA VAL 18 - QG2 VAL 18 2.53 +/- 0.50 95.892% * 97.9277% (1.00 10.00 4.15 78.25) = 99.997% kept HA VAL 70 - QG1 VAL 41 5.37 +/- 0.92 3.026% * 0.0514% (0.52 1.00 0.02 2.71) = 0.002% T HA VAL 18 - QG1 VAL 41 8.78 +/- 0.90 0.143% * 0.7484% (0.76 10.00 0.02 0.02) = 0.001% HA LYS+ 33 - QG1 VAL 41 6.95 +/- 0.45 0.421% * 0.0708% (0.72 1.00 0.02 0.02) = 0.000% HA GLN 32 - QG1 VAL 41 7.26 +/- 0.39 0.284% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 41 9.37 +/- 0.31 0.061% * 0.0747% (0.76 1.00 0.02 0.02) = 0.000% HA VAL 70 - QG2 VAL 18 9.41 +/- 0.55 0.047% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - QG2 VAL 18 12.82 +/- 0.74 0.011% * 0.0711% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 18 12.28 +/- 0.48 0.011% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% T HA VAL 18 - QD2 LEU 104 15.31 +/- 0.74 0.004% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% HA VAL 70 - QD2 LEU 104 10.14 +/- 0.57 0.047% * 0.0103% (0.11 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 18 14.71 +/- 0.44 0.004% * 0.0977% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 18 14.48 +/- 0.50 0.004% * 0.0926% (0.95 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 VAL 18 13.32 +/- 0.69 0.008% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG1 VAL 41 16.31 +/- 0.92 0.002% * 0.0742% (0.76 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 41 15.93 +/- 0.50 0.002% * 0.0514% (0.52 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG2 VAL 18 18.12 +/- 0.68 0.001% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HA GLN 32 - QG2 VAL 18 15.75 +/- 0.47 0.002% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 41 16.09 +/- 1.10 0.002% * 0.0364% (0.37 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG2 VAL 18 17.81 +/- 0.80 0.001% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - QD2 LEU 104 13.68 +/- 0.25 0.006% * 0.0103% (0.11 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QD2 LEU 104 14.85 +/- 0.58 0.004% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% HA SER 48 - QG1 VAL 41 19.43 +/- 0.57 0.001% * 0.0543% (0.55 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD2 LEU 104 14.26 +/- 0.66 0.005% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QD2 LEU 104 17.49 +/- 0.74 0.002% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD2 LEU 104 16.26 +/- 0.61 0.002% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 41 19.92 +/- 0.70 0.001% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QD2 LEU 104 20.54 +/- 0.52 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA SER 48 - QD2 LEU 104 23.96 +/- 0.57 0.000% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD2 LEU 104 21.90 +/- 0.47 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.01 A, kept. Peak 82 (1.96, 0.75, 22.78 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 3.27, residual support = 78.3: * O T HB VAL 18 - QG2 VAL 18 2.11 +/- 0.01 99.297% * 98.5012% (1.00 10.00 3.27 78.25) = 100.000% kept HB2 LEU 40 - QG1 VAL 41 5.37 +/- 0.39 0.399% * 0.0257% (0.26 1.00 0.02 19.68) = 0.000% HB2 LEU 67 - QG2 VAL 18 6.96 +/- 0.79 0.102% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% T HB VAL 18 - QG1 VAL 41 10.51 +/- 1.39 0.010% * 0.7528% (0.76 10.00 0.02 0.02) = 0.000% HB2 LEU 67 - QG1 VAL 41 8.84 +/- 0.81 0.022% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QD2 LEU 104 6.60 +/- 0.71 0.143% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG2 VAL 18 9.69 +/- 0.41 0.011% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG2 VAL 18 12.61 +/- 0.64 0.002% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG2 VAL 18 11.91 +/- 0.53 0.003% * 0.0518% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG2 VAL 18 11.72 +/- 0.72 0.004% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% T HB VAL 18 - QD2 LEU 104 16.39 +/- 1.73 0.001% * 0.1514% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 67 - QD2 LEU 104 11.91 +/- 0.94 0.004% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 41 16.04 +/- 0.71 0.001% * 0.0396% (0.40 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 41 18.21 +/- 0.54 0.000% * 0.0366% (0.37 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD2 LEU 104 14.51 +/- 0.40 0.001% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 41 21.03 +/- 0.68 0.000% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 104 19.62 +/- 0.52 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 104 22.91 +/- 0.41 0.000% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.71 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 = 0.987, support = 4.02, residual support = 80.2: * O T QG1 VAL 18 - QG2 VAL 18 2.01 +/- 0.06 80.542% * 90.9635% (1.00 10.00 4.00 78.25) = 98.580% kept O T HB3 LEU 104 - QD2 LEU 104 2.68 +/- 0.18 15.475% * 6.8036% (0.07 10.00 5.49 219.01) = 1.417% kept QD1 LEU 71 - QG1 VAL 41 3.92 +/- 0.97 3.422% * 0.0581% (0.64 1.00 0.02 2.75) = 0.003% QG1 VAL 70 - QG1 VAL 41 5.84 +/- 0.80 0.300% * 0.0681% (0.75 1.00 0.02 2.71) = 0.000% T QG1 VAL 18 - QG1 VAL 41 8.29 +/- 1.03 0.025% * 0.6952% (0.76 10.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 18 6.56 +/- 0.80 0.091% * 0.0625% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QG2 VAL 18 7.74 +/- 1.06 0.049% * 0.0760% (0.84 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG1 VAL 41 9.76 +/- 0.71 0.007% * 0.3384% (0.37 10.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG2 VAL 18 7.98 +/- 0.55 0.024% * 0.0892% (0.98 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 9.50 +/- 0.56 0.008% * 0.0760% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD2 LEU 104 7.86 +/- 0.53 0.027% * 0.0137% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 9.80 +/- 0.86 0.007% * 0.0478% (0.52 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 14.86 +/- 0.64 0.001% * 0.4428% (0.49 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 10.96 +/- 0.77 0.003% * 0.0581% (0.64 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 13.44 +/- 1.26 0.001% * 0.1398% (0.15 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 9.53 +/- 0.78 0.008% * 0.0117% (0.13 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 104 11.00 +/- 0.77 0.004% * 0.0117% (0.13 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 11.38 +/- 0.68 0.003% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QG2 VAL 18 12.68 +/- 0.57 0.001% * 0.0180% (0.20 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QG1 VAL 41 13.51 +/- 0.77 0.001% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 104 12.28 +/- 0.18 0.002% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 84 (0.75, 0.75, 22.78 ppm): 3 diagonal assignments: * QG2 VAL 18 - QG2 VAL 18 (1.00) kept QG1 VAL 41 - QG1 VAL 41 (0.58) kept QD2 LEU 104 - QD2 LEU 104 (0.09) kept Peak 85 (4.18, 4.18, 60.49 ppm): 1 diagonal assignment: * HA ILE 19 - HA ILE 19 (1.00) kept Peak 86 (2.00, 4.18, 60.49 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 170.0: * O T HB ILE 19 - HA ILE 19 2.85 +/- 0.07 98.052% * 98.7896% (1.00 10.00 5.75 169.98) = 99.999% kept HB2 GLN 17 - HA ILE 19 5.64 +/- 0.40 1.769% * 0.0559% (0.57 1.00 0.02 0.02) = 0.001% QB GLU- 15 - HA ILE 19 8.47 +/- 0.43 0.153% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA ILE 19 14.49 +/- 0.57 0.006% * 0.7550% (0.76 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ILE 19 15.33 +/- 1.17 0.005% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ILE 19 14.10 +/- 2.29 0.011% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA ILE 19 17.61 +/- 0.46 0.002% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA ILE 19 20.94 +/- 0.54 0.001% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HA ILE 19 19.76 +/- 0.48 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ILE 19 24.36 +/- 0.33 0.000% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 87 (1.42, 4.18, 60.49 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 170.0: * O T HG12 ILE 19 - HA ILE 19 2.89 +/- 0.65 94.868% * 98.1529% (1.00 10.00 6.31 169.98) = 99.994% kept T HG LEU 73 - HA ILE 19 7.35 +/- 0.69 0.795% * 0.3348% (0.34 10.00 0.02 4.28) = 0.003% HB3 LYS+ 74 - HA ILE 19 5.35 +/- 0.26 4.083% * 0.0556% (0.57 1.00 0.02 8.58) = 0.002% T HG LEU 80 - HA ILE 19 12.61 +/- 0.70 0.025% * 0.9621% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 61 - HA ILE 19 9.29 +/- 0.56 0.164% * 0.0851% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ILE 19 12.40 +/- 1.10 0.026% * 0.0713% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ILE 19 14.15 +/- 0.77 0.011% * 0.0750% (0.76 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA ILE 19 14.22 +/- 0.67 0.011% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ILE 19 13.95 +/- 0.56 0.012% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA ILE 19 17.13 +/- 0.49 0.004% * 0.0973% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ILE 19 22.99 +/- 1.91 0.001% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ILE 19 22.18 +/- 0.86 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.01 A, kept. Peak 88 (1.25, 4.18, 60.49 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 170.0: * O T HG13 ILE 19 - HA ILE 19 2.47 +/- 0.62 99.504% * 98.2804% (1.00 10.00 5.75 169.98) = 99.998% kept T HG LEU 71 - HA ILE 19 7.83 +/- 1.22 0.175% * 0.8814% (0.90 10.00 0.02 0.02) = 0.002% HG2 LYS+ 74 - HA ILE 19 7.86 +/- 0.30 0.201% * 0.0907% (0.92 1.00 0.02 8.58) = 0.000% T QG2 ILE 56 - HA ILE 19 12.88 +/- 0.37 0.011% * 0.3689% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ILE 19 11.55 +/- 0.61 0.027% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 19 9.62 +/- 0.50 0.077% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 19 18.28 +/- 1.23 0.002% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ILE 19 18.90 +/- 0.37 0.001% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 19 19.31 +/- 0.56 0.001% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA ILE 19 17.89 +/- 0.44 0.002% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA ILE 19 24.49 +/- 0.34 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.01 A, kept. Peak 89 (0.74, 4.18, 60.49 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.7, residual support = 170.0: * T QD1 ILE 19 - HA ILE 19 2.92 +/- 0.17 95.962% * 99.6493% (1.00 10.00 4.70 169.98) = 99.997% kept QG2 VAL 18 - HA ILE 19 5.24 +/- 0.41 3.753% * 0.0724% (0.73 1.00 0.02 22.81) = 0.003% QG2 THR 46 - HA ILE 19 9.53 +/- 0.59 0.086% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA ILE 19 9.23 +/- 0.44 0.105% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA ILE 19 9.75 +/- 0.77 0.083% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA ILE 19 17.55 +/- 0.69 0.002% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HA ILE 19 13.82 +/- 0.36 0.009% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.13 A, kept. Peak 90 (4.18, 2.00, 37.78 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 170.0: * O T HA ILE 19 - HB ILE 19 2.85 +/- 0.07 99.928% * 98.6066% (1.00 10.00 5.75 169.98) = 100.000% kept T HA GLU- 25 - HB ILE 19 13.65 +/- 0.26 0.009% * 0.9103% (0.92 10.00 0.02 0.02) = 0.000% HA THR 26 - HB ILE 19 9.87 +/- 0.32 0.060% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% T HA SER 82 - HB ILE 19 19.49 +/- 0.42 0.001% * 0.3701% (0.38 10.00 0.02 0.02) = 0.000% HA CYS 53 - HB ILE 19 16.84 +/- 0.62 0.002% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 91 (2.00, 2.00, 37.78 ppm): 1 diagonal assignment: * HB ILE 19 - HB ILE 19 (1.00) kept Peak 92 (1.42, 2.00, 37.78 ppm): 12 chemical-shift based assignments, quality = 0.994, support = 5.28, residual support = 169.0: * O T HG12 ILE 19 - HB ILE 19 2.45 +/- 0.27 96.113% * 84.0125% (1.00 10.00 5.31 169.98) = 99.438% kept T HG LEU 73 - HB ILE 19 4.64 +/- 0.75 3.225% * 14.1440% (0.34 10.00 0.99 4.28) = 0.562% HB3 LYS+ 74 - HB ILE 19 5.87 +/- 0.26 0.586% * 0.0476% (0.57 1.00 0.02 8.58) = 0.000% T HB3 LEU 67 - HB ILE 19 10.94 +/- 1.06 0.019% * 0.6101% (0.73 10.00 0.02 0.02) = 0.000% T HG LEU 80 - HB ILE 19 12.05 +/- 0.83 0.009% * 0.8235% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 61 - HB ILE 19 9.94 +/- 0.63 0.026% * 0.0729% (0.87 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB ILE 19 11.49 +/- 0.57 0.012% * 0.0259% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HB ILE 19 13.35 +/- 0.72 0.005% * 0.0642% (0.76 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HB ILE 19 13.84 +/- 0.62 0.004% * 0.0442% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB ILE 19 16.89 +/- 0.55 0.001% * 0.0833% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB ILE 19 21.08 +/- 1.93 0.000% * 0.0510% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB ILE 19 19.40 +/- 0.88 0.001% * 0.0209% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.15 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 = 5.0, residual support = 169.9: * O T HG13 ILE 19 - HB ILE 19 2.54 +/- 0.24 96.727% * 97.6364% (1.00 10.00 5.00 169.98) = 99.972% kept T HG LEU 71 - HB ILE 19 5.58 +/- 1.21 2.887% * 0.8756% (0.90 10.00 0.02 0.02) = 0.027% T HG2 LYS+ 74 - HB ILE 19 7.94 +/- 0.57 0.145% * 0.9013% (0.92 10.00 0.02 8.58) = 0.001% QB ALA 34 - HB ILE 19 7.31 +/- 0.46 0.192% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HB ILE 19 9.63 +/- 0.62 0.036% * 0.0816% (0.84 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB ILE 19 12.72 +/- 0.49 0.008% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB ILE 19 15.67 +/- 1.19 0.002% * 0.0924% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB ILE 19 16.71 +/- 0.56 0.001% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB ILE 19 18.34 +/- 0.39 0.001% * 0.0816% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB ILE 19 16.43 +/- 0.39 0.001% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB ILE 19 23.74 +/- 0.38 0.000% * 0.1932% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 3.36 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 = 3.96, residual support = 170.0: * O T QD1 ILE 19 - HB ILE 19 3.05 +/- 0.09 95.990% * 99.6493% (1.00 10.00 3.96 169.98) = 99.997% kept QG2 VAL 18 - HB ILE 19 5.59 +/- 0.22 2.670% * 0.0724% (0.73 1.00 0.02 22.81) = 0.002% QG1 VAL 43 - HB ILE 19 7.18 +/- 0.48 0.627% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HB ILE 19 7.41 +/- 0.77 0.592% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB ILE 19 10.04 +/- 0.50 0.083% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HB ILE 19 11.67 +/- 0.36 0.032% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HB ILE 19 15.39 +/- 0.69 0.006% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.37 A, kept. Peak 95 (4.18, 1.42, 27.25 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 170.0: * O T HA ILE 19 - HG12 ILE 19 2.89 +/- 0.65 97.996% * 98.8520% (1.00 10.00 6.31 169.98) = 99.997% kept T HA ILE 19 - HG LEU 73 7.35 +/- 0.69 0.835% * 0.3228% (0.33 10.00 0.02 4.28) = 0.003% HA GLU- 25 - HG LEU 80 8.22 +/- 0.93 0.403% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% T HA ILE 19 - HG LEU 80 12.61 +/- 0.70 0.026% * 0.4055% (0.41 10.00 0.02 0.02) = 0.000% HA THR 26 - HG12 ILE 19 9.56 +/- 0.71 0.160% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HA SER 82 - HG LEU 80 8.62 +/- 0.37 0.234% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 80 8.93 +/- 0.65 0.197% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG12 ILE 19 13.79 +/- 0.68 0.016% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 73 10.21 +/- 0.53 0.091% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 73 12.71 +/- 0.64 0.024% * 0.0298% (0.30 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 80 16.48 +/- 1.19 0.006% * 0.0364% (0.37 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG12 ILE 19 18.72 +/- 0.63 0.002% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 73 16.71 +/- 0.49 0.005% * 0.0290% (0.29 1.00 0.02 0.02) = 0.000% HA SER 82 - HG12 ILE 19 20.87 +/- 0.63 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HA SER 82 - HG LEU 73 17.20 +/- 0.80 0.004% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 96 (2.00, 1.42, 27.25 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 170.0: * O T HB ILE 19 - HG12 ILE 19 2.45 +/- 0.27 96.143% * 98.3572% (1.00 10.00 5.31 169.98) = 99.989% kept T HB ILE 19 - HG LEU 73 4.64 +/- 0.75 3.225% * 0.3212% (0.33 10.00 0.02 4.28) = 0.011% HB2 GLN 17 - HG12 ILE 19 7.06 +/- 0.68 0.290% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG12 ILE 19 7.13 +/- 0.54 0.204% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% T HB ILE 19 - HG LEU 80 12.05 +/- 0.83 0.009% * 0.4034% (0.41 10.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 80 9.06 +/- 1.05 0.066% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 73 10.35 +/- 1.53 0.022% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG12 ILE 19 14.89 +/- 1.14 0.003% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 19 13.76 +/- 0.97 0.003% * 0.0752% (0.76 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 73 10.97 +/- 1.04 0.014% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 19 13.69 +/- 2.22 0.007% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 73 13.84 +/- 0.57 0.004% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 73 15.26 +/- 0.84 0.002% * 0.0318% (0.32 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 73 17.68 +/- 0.53 0.001% * 0.0318% (0.32 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG12 ILE 19 21.73 +/- 0.67 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 80 17.57 +/- 0.91 0.001% * 0.0228% (0.23 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG12 ILE 19 19.63 +/- 0.71 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 73 14.74 +/- 1.07 0.003% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 80 18.60 +/- 0.95 0.001% * 0.0228% (0.23 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 80 20.55 +/- 1.28 0.000% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG12 ILE 19 21.02 +/- 0.85 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 73 17.56 +/- 0.42 0.001% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 73 18.85 +/- 0.57 0.001% * 0.0132% (0.13 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 80 21.12 +/- 1.15 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG12 ILE 19 25.59 +/- 0.53 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 73 21.58 +/- 0.38 0.000% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 80 25.46 +/- 0.97 0.000% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 80 22.20 +/- 1.46 0.000% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 80 23.75 +/- 1.38 0.000% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 80 24.81 +/- 1.57 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.11 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 = 5.31, residual support = 170.0: * O T HG13 ILE 19 - HG12 ILE 19 1.75 +/- 0.00 98.366% * 96.9096% (1.00 10.00 5.31 169.98) = 99.990% kept T HG LEU 71 - HG12 ILE 19 5.66 +/- 1.67 1.024% * 0.8691% (0.90 10.00 0.02 0.02) = 0.009% T HG LEU 71 - HG LEU 73 5.69 +/- 1.24 0.254% * 0.2838% (0.29 10.00 0.02 0.02) = 0.001% T HG13 ILE 19 - HG LEU 73 6.80 +/- 0.78 0.037% * 0.3165% (0.33 10.00 0.02 4.28) = 0.000% QB ALA 34 - HG LEU 73 4.79 +/- 0.35 0.264% * 0.0070% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 34 - HG12 ILE 19 7.84 +/- 0.90 0.016% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG12 ILE 19 9.74 +/- 0.45 0.003% * 0.0895% (0.92 1.00 0.02 8.58) = 0.000% QG2 THR 39 - HG12 ILE 19 9.93 +/- 0.69 0.003% * 0.0809% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 73 8.34 +/- 0.56 0.009% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG LEU 73 8.62 +/- 0.58 0.008% * 0.0292% (0.30 1.00 0.02 39.69) = 0.000% T HG13 ILE 19 - HG LEU 80 13.36 +/- 0.81 0.001% * 0.3975% (0.41 10.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG LEU 80 9.52 +/- 1.07 0.005% * 0.0367% (0.38 1.00 0.02 0.02) = 0.000% T HG LEU 71 - HG LEU 80 15.89 +/- 1.45 0.000% * 0.3565% (0.37 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 80 10.42 +/- 1.15 0.003% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 73 12.32 +/- 0.98 0.001% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 80 12.57 +/- 0.73 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG12 ILE 19 16.76 +/- 1.44 0.000% * 0.0917% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG12 ILE 19 14.38 +/- 0.53 0.000% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 73 12.27 +/- 0.41 0.001% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 80 13.25 +/- 1.02 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 34 - HG LEU 80 12.31 +/- 1.11 0.001% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 73 13.91 +/- 0.60 0.000% * 0.0179% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG12 ILE 19 16.91 +/- 0.90 0.000% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 73 13.37 +/- 0.68 0.001% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG12 ILE 19 20.01 +/- 0.39 0.000% * 0.0809% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 73 16.67 +/- 0.45 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 80 17.45 +/- 0.84 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG12 ILE 19 18.40 +/- 0.55 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 80 21.97 +/- 1.21 0.000% * 0.0376% (0.39 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 80 22.27 +/- 1.49 0.000% * 0.0225% (0.23 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG12 ILE 19 25.86 +/- 0.47 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 73 21.94 +/- 0.40 0.000% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 80 22.96 +/- 1.04 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 99 (0.74, 1.42, 27.25 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.07, residual support = 170.0: * O T QD1 ILE 19 - HG12 ILE 19 2.16 +/- 0.01 90.298% * 98.4260% (1.00 10.00 4.07 169.98) = 99.997% kept QG1 VAL 43 - HG LEU 73 3.51 +/- 0.50 7.479% * 0.0156% (0.16 1.00 0.02 8.33) = 0.001% T QD1 ILE 19 - HG LEU 73 5.81 +/- 0.61 0.306% * 0.3214% (0.33 10.00 0.02 4.28) = 0.001% QG1 VAL 41 - HG LEU 73 4.44 +/- 0.51 1.526% * 0.0099% (0.10 1.00 0.02 0.94) = 0.000% QG2 VAL 18 - HG12 ILE 19 6.69 +/- 0.54 0.118% * 0.0715% (0.73 1.00 0.02 22.81) = 0.000% T QD1 ILE 19 - HG LEU 80 9.84 +/- 0.81 0.012% * 0.4037% (0.41 10.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 73 7.37 +/- 0.51 0.063% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 80 8.16 +/- 0.90 0.040% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG12 ILE 19 8.78 +/- 0.87 0.024% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG12 ILE 19 8.30 +/- 0.93 0.036% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 80 8.76 +/- 1.05 0.029% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% T QD1 LEU 98 - HG12 ILE 19 13.09 +/- 0.78 0.002% * 0.1948% (0.20 10.00 0.02 0.02) = 0.000% QG2 THR 46 - HG12 ILE 19 11.36 +/- 0.48 0.004% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 73 7.90 +/- 0.66 0.044% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% T QD1 LEU 98 - HG LEU 80 12.11 +/- 1.07 0.003% * 0.0799% (0.08 10.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 73 10.63 +/- 0.41 0.007% * 0.0268% (0.27 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 73 12.06 +/- 0.85 0.003% * 0.0310% (0.32 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 80 12.52 +/- 0.89 0.003% * 0.0293% (0.30 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG12 ILE 19 16.66 +/- 0.83 0.000% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG LEU 80 12.62 +/- 1.17 0.003% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 80 18.53 +/- 1.06 0.000% * 0.0390% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 100 (4.18, 1.25, 27.25 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 170.0: * O T HA ILE 19 - HG13 ILE 19 2.47 +/- 0.62 99.742% * 98.6722% (1.00 10.00 5.75 169.98) = 100.000% kept T HA ILE 19 - HG LEU 71 7.83 +/- 1.22 0.176% * 0.1414% (0.14 10.00 0.02 0.02) = 0.000% HA THR 26 - HG13 ILE 19 9.85 +/- 0.47 0.055% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% T HA CYS 53 - HG13 ILE 19 18.63 +/- 0.70 0.001% * 0.8849% (0.90 10.00 0.02 0.02) = 0.000% HA GLU- 25 - HG13 ILE 19 14.13 +/- 0.33 0.006% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% T HA CYS 53 - HG LEU 71 20.70 +/- 1.18 0.001% * 0.1268% (0.13 10.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 71 12.12 +/- 1.18 0.015% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 71 15.62 +/- 1.09 0.003% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% HA SER 82 - HG13 ILE 19 21.13 +/- 0.53 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HA SER 82 - HG LEU 71 22.44 +/- 1.18 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.55 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 = 5.0, residual support = 170.0: * O T HB ILE 19 - HG13 ILE 19 2.54 +/- 0.24 95.031% * 98.7569% (1.00 10.00 5.00 169.98) = 99.995% kept T HB ILE 19 - HG LEU 71 5.58 +/- 1.21 2.826% * 0.1416% (0.14 10.00 0.02 0.02) = 0.004% HB2 GLN 17 - HG13 ILE 19 6.67 +/- 1.02 0.573% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG13 ILE 19 7.30 +/- 0.54 0.200% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 71 6.29 +/- 1.58 1.270% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 71 9.93 +/- 1.55 0.059% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 19 14.04 +/- 0.77 0.004% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG13 ILE 19 14.89 +/- 1.25 0.003% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 71 12.20 +/- 0.99 0.010% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG13 ILE 19 13.63 +/- 2.36 0.006% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG13 ILE 19 25.64 +/- 0.42 0.000% * 0.4807% (0.49 10.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 71 11.39 +/- 1.30 0.015% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG13 ILE 19 21.82 +/- 0.59 0.000% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG13 ILE 19 19.44 +/- 0.69 0.001% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 71 16.31 +/- 1.09 0.002% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG13 ILE 19 21.05 +/- 0.72 0.000% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG LEU 71 25.27 +/- 0.76 0.000% * 0.0689% (0.07 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 71 20.83 +/- 0.66 0.000% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 71 21.02 +/- 1.15 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 71 20.81 +/- 1.01 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 102 (1.42, 1.25, 27.25 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 170.0: * O T HG12 ILE 19 - HG13 ILE 19 1.75 +/- 0.00 98.641% * 97.7565% (1.00 10.00 5.31 169.98) = 99.998% kept T HG12 ILE 19 - HG LEU 71 5.66 +/- 1.67 1.026% * 0.1401% (0.14 10.00 0.02 0.02) = 0.001% T HG LEU 73 - HG13 ILE 19 6.80 +/- 0.78 0.037% * 0.3335% (0.34 10.00 0.02 4.28) = 0.000% T HG LEU 73 - HG LEU 71 5.69 +/- 1.24 0.255% * 0.0478% (0.05 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG13 ILE 19 7.31 +/- 0.46 0.020% * 0.0553% (0.57 1.00 0.02 8.58) = 0.000% T HG LEU 80 - HG13 ILE 19 13.36 +/- 0.81 0.001% * 0.9582% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 61 - HG13 ILE 19 10.77 +/- 0.75 0.002% * 0.0848% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG13 ILE 19 11.97 +/- 1.19 0.001% * 0.0710% (0.73 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG LEU 71 8.92 +/- 1.08 0.008% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% T HG LEU 80 - HG LEU 71 15.89 +/- 1.45 0.000% * 0.1374% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 80 - HG13 ILE 19 14.83 +/- 0.73 0.000% * 0.0747% (0.76 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG13 ILE 19 13.28 +/- 0.86 0.001% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG LEU 71 11.09 +/- 1.27 0.002% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG13 ILE 19 14.69 +/- 0.68 0.000% * 0.0514% (0.53 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG LEU 71 9.92 +/- 0.61 0.003% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG LEU 71 12.53 +/- 1.12 0.001% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG13 ILE 19 18.57 +/- 0.54 0.000% * 0.0969% (0.99 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG LEU 71 13.61 +/- 0.78 0.000% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HG LEU 71 16.87 +/- 1.24 0.000% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG13 ILE 19 23.13 +/- 2.24 0.000% * 0.0593% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG13 ILE 19 21.13 +/- 1.30 0.000% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG LEU 71 19.58 +/- 0.86 0.000% * 0.0139% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG LEU 71 16.49 +/- 1.12 0.000% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG LEU 71 20.00 +/- 2.03 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 103 (1.25, 1.25, 27.25 ppm): 2 diagonal assignments: * HG13 ILE 19 - HG13 ILE 19 (1.00) kept HG LEU 71 - HG LEU 71 (0.13) kept Peak 104 (0.74, 1.25, 27.25 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 3.96, residual support = 170.0: * O T QD1 ILE 19 - HG13 ILE 19 2.16 +/- 0.01 96.725% * 99.4572% (1.00 10.00 3.96 169.98) = 99.998% kept T QD1 ILE 19 - HG LEU 71 5.87 +/- 1.07 1.429% * 0.1426% (0.14 10.00 0.02 0.02) = 0.002% QG2 VAL 18 - HG13 ILE 19 6.60 +/- 0.25 0.120% * 0.0722% (0.73 1.00 0.02 22.81) = 0.000% QG1 VAL 41 - HG LEU 71 4.95 +/- 1.15 1.572% * 0.0044% (0.04 1.00 0.02 2.75) = 0.000% QG1 VAL 41 - HG13 ILE 19 8.65 +/- 1.15 0.035% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG13 ILE 19 9.11 +/- 0.49 0.018% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG13 ILE 19 11.26 +/- 0.70 0.005% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 71 8.48 +/- 0.96 0.034% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 71 7.90 +/- 0.83 0.050% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG13 ILE 19 16.97 +/- 1.14 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG13 ILE 19 13.45 +/- 0.55 0.002% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 71 13.20 +/- 0.84 0.002% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 71 11.01 +/- 0.53 0.006% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 71 14.22 +/- 1.08 0.001% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 105 (4.18, 0.74, 12.33 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.7, residual support = 170.0: * T HA ILE 19 - QD1 ILE 19 2.92 +/- 0.17 98.811% * 99.7561% (1.00 10.00 4.70 169.98) = 100.000% kept HA THR 26 - QD1 ILE 19 6.33 +/- 0.52 1.115% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 25 - QD1 ILE 19 9.98 +/- 0.48 0.067% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - QD1 ILE 19 16.06 +/- 0.51 0.004% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA SER 82 - QD1 ILE 19 16.43 +/- 0.68 0.003% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 3.96, residual support = 170.0: * O T HB ILE 19 - QD1 ILE 19 3.05 +/- 0.09 98.516% * 99.4654% (1.00 10.00 3.96 169.98) = 99.999% kept QB GLU- 15 - QD1 ILE 19 7.22 +/- 0.66 0.680% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 ILE 19 7.21 +/- 0.59 0.659% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 ILE 19 9.80 +/- 0.78 0.106% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 ILE 19 14.18 +/- 0.97 0.011% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 19 13.17 +/- 1.92 0.022% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD1 ILE 19 18.92 +/- 0.49 0.002% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 ILE 19 17.40 +/- 0.49 0.003% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 ILE 19 18.52 +/- 0.53 0.002% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 ILE 19 22.18 +/- 0.35 0.001% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.16 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 = 4.07, residual support = 170.0: * O T HG12 ILE 19 - QD1 ILE 19 2.16 +/- 0.01 99.422% * 97.8860% (1.00 10.00 4.07 169.98) = 99.999% kept T HG LEU 73 - QD1 ILE 19 5.81 +/- 0.61 0.331% * 0.3339% (0.34 10.00 0.02 4.28) = 0.001% T HG LEU 80 - QD1 ILE 19 9.84 +/- 0.81 0.013% * 0.9595% (0.98 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 ILE 19 6.14 +/- 0.46 0.206% * 0.0554% (0.57 1.00 0.02 8.58) = 0.000% T QB LEU 98 - QD1 ILE 19 11.25 +/- 0.57 0.005% * 0.3021% (0.31 10.00 0.02 0.02) = 0.000% QB ALA 61 - QD1 ILE 19 10.13 +/- 0.54 0.010% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 19 11.13 +/- 0.72 0.006% * 0.0748% (0.76 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 ILE 19 11.66 +/- 0.98 0.005% * 0.0711% (0.73 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QD1 ILE 19 13.86 +/- 0.58 0.001% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 ILE 19 15.93 +/- 0.42 0.001% * 0.0970% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 ILE 19 20.35 +/- 1.61 0.000% * 0.0594% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 19 17.79 +/- 0.83 0.000% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 108 (1.25, 0.74, 12.33 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.96, residual support = 170.0: * O T HG13 ILE 19 - QD1 ILE 19 2.16 +/- 0.01 98.386% * 98.6077% (1.00 10.00 3.96 169.98) = 99.987% kept T HG LEU 71 - QD1 ILE 19 5.87 +/- 1.07 1.435% * 0.8843% (0.90 10.00 0.02 0.02) = 0.013% HG2 LYS+ 74 - QD1 ILE 19 8.20 +/- 0.41 0.034% * 0.0910% (0.92 1.00 0.02 8.58) = 0.000% QB ALA 34 - QD1 ILE 19 6.84 +/- 0.62 0.122% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD1 ILE 19 9.35 +/- 0.78 0.017% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD1 ILE 19 12.50 +/- 0.39 0.003% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QD1 ILE 19 15.07 +/- 1.23 0.001% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 19 14.56 +/- 0.66 0.001% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD1 ILE 19 16.51 +/- 0.48 0.000% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 ILE 19 15.15 +/- 0.53 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 ILE 19 22.27 +/- 0.34 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.11 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 = 15.2: * O T QB ALA 20 - HA ALA 20 2.11 +/- 0.00 99.997% * 99.6998% (1.00 10.00 2.31 15.24) = 100.000% kept HB3 LEU 31 - HA ALA 20 14.11 +/- 0.46 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA ALA 20 14.69 +/- 0.41 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA ALA 20 16.68 +/- 0.51 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA ALA 20 17.78 +/- 0.49 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA ALA 20 23.95 +/- 1.07 0.000% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA ALA 20 21.96 +/- 0.87 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 112 (4.63, 1.14, 19.25 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 15.2: * O T HA ALA 20 - QB ALA 20 2.11 +/- 0.00 99.992% * 99.9427% (1.00 10.00 2.31 15.24) = 100.000% kept HA LEU 71 - QB ALA 20 10.25 +/- 0.41 0.008% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - QB ALA 20 19.58 +/- 0.53 0.000% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 113 (1.14, 1.14, 19.25 ppm): 1 diagonal assignment: * QB ALA 20 - QB ALA 20 (1.00) kept Peak 114 (4.59, 4.59, 57.78 ppm): 1 diagonal assignment: * HA CYS 21 - HA CYS 21 (1.00) kept Peak 115 (3.08, 4.59, 57.78 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.63, residual support = 28.1: * O T HB2 CYS 21 - HA CYS 21 2.96 +/- 0.16 99.981% * 99.9059% (1.00 10.00 2.63 28.09) = 100.000% kept HB2 PHE 45 - HA CYS 21 12.54 +/- 0.25 0.018% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HA CYS 21 24.23 +/- 0.36 0.000% * 0.0566% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.01 A, kept. Peak 116 (2.60, 4.59, 57.78 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 2.37, residual support = 28.1: * O T HB3 CYS 21 - HA CYS 21 2.42 +/- 0.08 99.998% * 99.9348% (0.69 10.00 2.37 28.09) = 100.000% kept HG2 MET 96 - HA CYS 21 15.50 +/- 0.77 0.002% * 0.0652% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.58 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 = 2.29, residual support = 28.1: * O T HB3 CYS 21 - HB2 CYS 21 1.75 +/- 0.00 99.999% * 99.9348% (0.69 10.00 2.29 28.09) = 100.000% kept HG2 MET 96 - HB2 CYS 21 13.35 +/- 0.68 0.001% * 0.0652% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.50 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 = 2.29, residual support = 28.1: * O T HB2 CYS 21 - HB3 CYS 21 1.75 +/- 0.00 99.998% * 99.9059% (0.69 10.00 2.29 28.09) = 100.000% kept HB2 PHE 45 - HB3 CYS 21 11.23 +/- 0.42 0.001% * 0.0375% (0.26 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 CYS 21 23.47 +/- 0.52 0.000% * 0.0566% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 2.51 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 = 2.29, residual support = 33.0: * O T HB2 HIS 22 - HA HIS 22 2.57 +/- 0.27 99.999% * 99.8331% (0.76 10.00 2.29 32.97) = 100.000% kept HA LEU 63 - HA HIS 22 21.38 +/- 0.73 0.000% * 0.1244% (0.94 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HA HIS 22 22.71 +/- 1.22 0.000% * 0.0425% (0.32 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 125 (3.24, 4.68, 56.96 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.44, residual support = 33.0: * O T HB3 HIS 22 - HA HIS 22 2.88 +/- 0.25 99.999% * 99.9165% (0.95 10.00 3.44 32.97) = 100.000% kept HD3 ARG+ 54 - HA HIS 22 20.51 +/- 1.38 0.001% * 0.0835% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 4.08 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 = 2.29, residual support = 33.0: * O T HA HIS 22 - HB2 HIS 22 2.57 +/- 0.27 99.996% * 99.7956% (0.76 10.00 2.29 32.97) = 100.000% kept HA VAL 43 - HB2 HIS 22 14.35 +/- 0.67 0.004% * 0.0998% (0.76 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB2 HIS 22 23.33 +/- 0.72 0.000% * 0.1046% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 33.0: * O T HB3 HIS 22 - HB2 HIS 22 1.75 +/- 0.00 100.000% * 99.9165% (0.80 10.00 4.26 32.97) = 100.000% kept HD3 ARG+ 54 - HB2 HIS 22 22.22 +/- 1.62 0.000% * 0.0835% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 129 (4.68, 3.24, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 3.44, residual support = 33.0: * O T HA HIS 22 - HB3 HIS 22 2.88 +/- 0.25 99.991% * 99.7956% (0.95 10.00 3.44 32.97) = 100.000% kept HA VAL 43 - HB3 HIS 22 14.22 +/- 0.61 0.008% * 0.0998% (0.95 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB3 HIS 22 22.88 +/- 0.50 0.000% * 0.1046% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.58 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 = 33.0: * O T HB2 HIS 22 - HB3 HIS 22 1.75 +/- 0.00 100.000% * 99.8331% (0.80 10.00 4.26 32.97) = 100.000% kept HA LEU 63 - HB3 HIS 22 22.99 +/- 0.76 0.000% * 0.1244% (1.00 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HB3 HIS 22 23.55 +/- 1.30 0.000% * 0.0425% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.63 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 = 19.3: * O T QG2 THR 23 - HA THR 23 2.09 +/- 0.05 99.988% * 99.3383% (0.80 10.00 3.25 19.31) = 100.000% kept QG2 THR 77 - HA THR 23 9.86 +/- 0.52 0.010% * 0.0276% (0.22 1.00 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 23 15.27 +/- 0.45 0.001% * 0.2212% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA THR 23 13.60 +/- 0.31 0.001% * 0.0830% (0.67 1.00 0.02 0.02) = 0.000% T QG2 THR 39 - HA THR 23 18.77 +/- 0.62 0.000% * 0.2212% (0.18 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 23 15.66 +/- 0.58 0.001% * 0.0643% (0.52 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA THR 23 23.71 +/- 0.53 0.000% * 0.0445% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 134 (4.83, 1.28, 21.81 ppm): 12 chemical-shift based assignments, quality = 0.777, support = 3.25, residual support = 19.3: * O T HA THR 23 - QG2 THR 23 2.09 +/- 0.05 53.885% * 94.1523% (0.80 10.00 3.25 19.31) = 95.409% kept O HB THR 23 - QG2 THR 23 2.14 +/- 0.01 45.974% * 5.3094% (0.28 1.00 3.25 19.31) = 4.590% kept HA LEU 80 - QG2 THR 23 5.86 +/- 0.44 0.121% * 0.0483% (0.41 1.00 0.02 9.56) = 0.000% HA ASP- 78 - QG2 THR 23 9.40 +/- 0.56 0.007% * 0.1165% (0.99 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QB ALA 91 9.23 +/- 1.01 0.010% * 0.0123% (0.10 1.00 0.02 0.02) = 0.000% T HA THR 23 - QB ALA 91 15.27 +/- 0.45 0.000% * 0.0990% (0.08 10.00 0.02 0.02) = 0.000% T HA THR 23 - QG2 THR 39 18.77 +/- 0.62 0.000% * 0.2096% (0.18 10.00 0.02 0.02) = 0.000% HA LEU 80 - QB ALA 91 11.92 +/- 0.57 0.002% * 0.0051% (0.04 1.00 0.02 0.02) = 0.000% HA LEU 80 - QG2 THR 39 19.72 +/- 0.78 0.000% * 0.0108% (0.09 1.00 0.02 0.02) = 0.000% HB THR 23 - QG2 THR 39 18.89 +/- 0.75 0.000% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QG2 THR 39 23.25 +/- 0.46 0.000% * 0.0259% (0.22 1.00 0.02 0.02) = 0.000% HB THR 23 - QB ALA 91 17.27 +/- 0.46 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 3.4, residual support = 65.6: * O T QG1 VAL 24 - HA VAL 24 2.90 +/- 0.39 99.921% * 99.7332% (1.00 10.00 3.40 65.65) = 100.000% kept HB3 LEU 31 - HA VAL 24 10.01 +/- 0.31 0.076% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HA VAL 24 18.33 +/- 0.43 0.002% * 0.0833% (0.84 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 24 22.45 +/- 0.67 0.001% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA VAL 24 28.02 +/- 0.93 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.21 A, kept. Peak 138 (3.77, 1.10, 23.10 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.4, residual support = 65.6: * O T HA VAL 24 - QG1 VAL 24 2.90 +/- 0.39 99.995% * 99.8757% (1.00 10.00 3.40 65.65) = 100.000% kept HA LYS+ 38 - QG1 VAL 24 17.67 +/- 0.35 0.002% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 61 - QG1 VAL 24 18.53 +/- 0.80 0.002% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QG1 VAL 24 23.03 +/- 0.81 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.05 A, kept. Peak 139 (1.10, 1.10, 23.10 ppm): 1 diagonal assignment: * QG1 VAL 24 - QG1 VAL 24 (1.00) kept Peak 140 (4.18, 4.18, 61.45 ppm): 2 diagonal assignments: * HA GLU- 25 - HA GLU- 25 (1.00) kept HA SER 82 - HA SER 82 (0.20) kept Peak 141 (2.20, 4.18, 61.45 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.15, residual support = 126.7: * O T HB2 GLU- 25 - HA GLU- 25 2.97 +/- 0.03 99.972% * 99.2829% (1.00 10.00 5.15 126.68) = 100.000% kept T HB2 GLU- 25 - HA SER 82 13.56 +/- 0.64 0.011% * 0.3216% (0.32 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HA GLU- 25 15.98 +/- 0.54 0.004% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 25 18.49 +/- 1.51 0.002% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 82 14.42 +/- 0.22 0.008% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 25 21.55 +/- 0.43 0.001% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 25 20.68 +/- 0.33 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA SER 82 23.51 +/- 1.13 0.000% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 25 21.94 +/- 0.84 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA SER 82 25.23 +/- 0.47 0.000% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 82 26.87 +/- 0.66 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 82 26.00 +/- 0.68 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 126.7: * O T HB3 GLU- 25 - HA GLU- 25 2.77 +/- 0.04 99.888% * 98.0202% (1.00 10.00 5.00 126.68) = 100.000% kept T HB ILE 19 - HA GLU- 25 13.65 +/- 0.26 0.007% * 0.7491% (0.76 10.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 25 9.13 +/- 0.77 0.093% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA SER 82 14.07 +/- 0.93 0.006% * 0.3175% (0.32 10.00 0.02 0.02) = 0.000% T HB ILE 19 - HA SER 82 19.49 +/- 0.42 0.001% * 0.2427% (0.25 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 25 18.40 +/- 0.95 0.001% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 25 20.18 +/- 0.56 0.001% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA SER 82 20.98 +/- 0.68 0.001% * 0.0265% (0.27 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 25 25.84 +/- 0.69 0.000% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA SER 82 17.74 +/- 0.69 0.002% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 25 26.39 +/- 1.34 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 25 27.18 +/- 0.58 0.000% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA SER 82 24.24 +/- 0.85 0.000% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA SER 82 25.09 +/- 0.97 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA SER 82 25.20 +/- 0.50 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 25 30.32 +/- 0.64 0.000% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA SER 82 31.58 +/- 0.80 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA SER 82 31.27 +/- 1.00 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 143 (2.52, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 126.7: * O T HG2 GLU- 25 - HA GLU- 25 2.07 +/- 0.15 99.987% * 99.4877% (1.00 10.00 4.31 126.68) = 100.000% kept T HG2 GLU- 25 - HA SER 82 13.44 +/- 0.68 0.002% * 0.3223% (0.32 10.00 0.02 0.02) = 0.000% HB3 TRP 87 - HA SER 82 9.68 +/- 0.14 0.011% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB3 TRP 87 - HA GLU- 25 15.85 +/- 0.47 0.001% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HA GLU- 25 21.05 +/- 0.45 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HA SER 82 18.56 +/- 0.26 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA GLU- 25 32.33 +/- 0.59 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HA GLU- 25 30.96 +/- 0.61 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA SER 82 29.48 +/- 0.59 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HA SER 82 28.56 +/- 0.58 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 126.7: * O T HG3 GLU- 25 - HA GLU- 25 3.34 +/- 0.07 99.779% * 99.2510% (1.00 10.00 3.72 126.68) = 100.000% kept T HG3 GLU- 25 - HA SER 82 14.52 +/- 0.62 0.015% * 0.3215% (0.32 10.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 25 11.53 +/- 0.57 0.062% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA SER 82 10.33 +/- 0.46 0.118% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 25 16.35 +/- 1.02 0.008% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA SER 82 17.00 +/- 1.68 0.009% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA SER 82 18.16 +/- 0.66 0.004% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 25 24.80 +/- 0.46 0.001% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 25 24.64 +/- 1.79 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA SER 82 20.44 +/- 0.68 0.002% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 25 25.17 +/- 1.03 0.001% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA GLU- 25 28.21 +/- 0.68 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA SER 82 25.65 +/- 1.23 0.001% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA SER 82 27.09 +/- 0.58 0.000% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.23 A, kept. Peak 145 (4.18, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.15, residual support = 126.7: * O T HA GLU- 25 - HB2 GLU- 25 2.97 +/- 0.03 99.980% * 99.2383% (1.00 10.00 5.15 126.68) = 100.000% kept T HA SER 82 - HB2 GLU- 25 13.56 +/- 0.64 0.011% * 0.6019% (0.61 10.00 0.02 0.02) = 0.000% HA ILE 19 - HB2 GLU- 25 14.36 +/- 0.38 0.008% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 GLU- 25 24.08 +/- 0.60 0.000% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 146 (2.20, 2.20, 28.95 ppm): 1 diagonal assignment: * HB2 GLU- 25 - HB2 GLU- 25 (1.00) kept Peak 147 (2.01, 2.20, 28.95 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.15, residual support = 126.7: * O T HB3 GLU- 25 - HB2 GLU- 25 1.75 +/- 0.00 99.995% * 97.2368% (1.00 10.00 5.15 126.68) = 100.000% kept HG3 GLN 30 - HB2 GLU- 25 9.62 +/- 0.84 0.004% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% T QB GLU- 15 - HB2 GLU- 25 18.60 +/- 0.73 0.000% * 0.9198% (0.95 10.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HB2 GLU- 25 19.87 +/- 0.57 0.000% * 0.9198% (0.95 10.00 0.02 0.02) = 0.000% HB ILE 19 - HB2 GLU- 25 13.92 +/- 0.40 0.000% * 0.0743% (0.76 1.00 0.02 0.02) = 0.000% T HB3 PRO 68 - HB2 GLU- 25 26.99 +/- 1.59 0.000% * 0.5898% (0.61 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HB2 GLU- 25 27.04 +/- 0.66 0.000% * 0.0812% (0.84 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB2 GLU- 25 27.92 +/- 0.56 0.000% * 0.0668% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 25 31.40 +/- 0.66 0.000% * 0.0872% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 148 (2.52, 2.20, 28.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.46, residual support = 126.7: * O T HG2 GLU- 25 - HB2 GLU- 25 2.95 +/- 0.13 99.997% * 99.8559% (1.00 10.00 4.46 126.68) = 100.000% kept HB3 TRP 87 - HB2 GLU- 25 17.58 +/- 0.40 0.002% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HB2 GLU- 25 22.30 +/- 0.40 0.001% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 GLU- 25 33.19 +/- 0.57 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HB2 GLU- 25 31.87 +/- 0.61 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 149 (2.33, 2.20, 28.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.89, residual support = 126.7: * O T HG3 GLU- 25 - HB2 GLU- 25 2.75 +/- 0.07 99.965% * 99.6757% (1.00 10.00 3.89 126.68) = 100.000% kept HB2 GLU- 79 - HB2 GLU- 25 10.70 +/- 0.74 0.033% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 GLU- 25 17.95 +/- 1.13 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB2 GLU- 25 24.96 +/- 0.63 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 25 25.08 +/- 1.98 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 25 26.29 +/- 1.03 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 GLU- 25 28.44 +/- 0.64 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 150 (4.18, 2.01, 28.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 126.7: * O T HA GLU- 25 - HB3 GLU- 25 2.77 +/- 0.04 99.988% * 98.4268% (1.00 10.00 5.00 126.68) = 100.000% kept T HA ILE 19 - HB3 GLU- 25 14.49 +/- 0.57 0.005% * 0.9086% (0.92 10.00 0.02 0.02) = 0.000% T HA SER 82 - HB3 GLU- 25 14.07 +/- 0.93 0.006% * 0.5970% (0.61 10.00 0.02 0.02) = 0.000% HA CYS 53 - HB3 GLU- 25 24.64 +/- 0.42 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 151 (2.20, 2.01, 28.95 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.15, residual support = 126.7: * O T HB2 GLU- 25 - HB3 GLU- 25 1.75 +/- 0.00 100.000% * 98.0062% (1.00 10.00 5.15 126.68) = 100.000% kept T QG GLN 17 - HB3 GLU- 25 18.31 +/- 1.46 0.000% * 0.9607% (0.98 10.00 0.02 0.02) = 0.000% T HB VAL 70 - HB3 GLU- 25 22.59 +/- 0.57 0.000% * 0.9271% (0.95 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 25 17.84 +/- 0.47 0.000% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB3 GLU- 25 22.19 +/- 0.57 0.000% * 0.0334% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLU- 25 23.72 +/- 0.75 0.000% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 152 (2.01, 2.01, 28.95 ppm): 1 diagonal assignment: * HB3 GLU- 25 - HB3 GLU- 25 (1.00) kept Peak 153 (2.52, 2.01, 28.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 126.7: * O T HG2 GLU- 25 - HB3 GLU- 25 2.78 +/- 0.08 99.998% * 99.8559% (1.00 10.00 4.44 126.68) = 100.000% kept HB3 TRP 87 - HB3 GLU- 25 17.88 +/- 0.56 0.001% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HB3 GLU- 25 22.54 +/- 0.39 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 GLU- 25 33.48 +/- 0.58 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HB3 GLU- 25 32.13 +/- 0.63 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 154 (2.33, 2.01, 28.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.86, residual support = 126.7: * O T HG3 GLU- 25 - HB3 GLU- 25 2.29 +/- 0.04 99.993% * 99.2075% (1.00 10.00 3.86 126.68) = 100.000% kept HB2 GLU- 79 - HB3 GLU- 25 11.51 +/- 0.65 0.007% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 GLU- 25 17.27 +/- 1.10 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% T QG GLU- 114 - HB3 GLU- 25 26.58 +/- 1.06 0.000% * 0.5220% (0.53 10.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 GLU- 25 25.61 +/- 0.52 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 25 25.70 +/- 1.74 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 25 28.80 +/- 0.64 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 155 (4.18, 2.52, 37.82 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 126.7: * O T HA GLU- 25 - HG2 GLU- 25 2.07 +/- 0.15 99.998% * 99.2383% (1.00 10.00 4.31 126.68) = 100.000% kept T HA SER 82 - HG2 GLU- 25 13.44 +/- 0.68 0.002% * 0.6019% (0.61 10.00 0.02 0.02) = 0.000% HA ILE 19 - HG2 GLU- 25 16.23 +/- 0.31 0.000% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG2 GLU- 25 25.72 +/- 0.58 0.000% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 156 (2.20, 2.52, 37.82 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.46, residual support = 126.7: * O T HB2 GLU- 25 - HG2 GLU- 25 2.95 +/- 0.13 99.995% * 99.7000% (1.00 10.00 4.46 126.68) = 100.000% kept QG GLN 17 - HG2 GLU- 25 19.84 +/- 1.60 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HG2 GLU- 25 17.94 +/- 0.62 0.002% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 GLU- 25 23.34 +/- 0.59 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 25 21.87 +/- 0.57 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 GLU- 25 23.39 +/- 1.06 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 157 (2.01, 2.52, 37.82 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 126.7: * O T HB3 GLU- 25 - HG2 GLU- 25 2.78 +/- 0.08 99.959% * 99.4104% (1.00 10.00 4.44 126.68) = 100.000% kept HG3 GLN 30 - HG2 GLU- 25 10.63 +/- 0.81 0.036% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 GLU- 25 15.36 +/- 0.37 0.004% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 GLU- 25 19.60 +/- 0.94 0.001% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLU- 25 21.75 +/- 0.59 0.000% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 GLU- 25 27.58 +/- 0.72 0.000% * 0.0830% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLU- 25 28.03 +/- 1.42 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 GLU- 25 28.86 +/- 0.68 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 25 32.25 +/- 0.68 0.000% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 158 (2.52, 2.52, 37.82 ppm): 1 diagonal assignment: * HG2 GLU- 25 - HG2 GLU- 25 (1.00) kept Peak 159 (2.33, 2.52, 37.82 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 126.7: * O T HG3 GLU- 25 - HG2 GLU- 25 1.75 +/- 0.00 99.999% * 99.6757% (1.00 10.00 3.31 126.68) = 100.000% kept HB2 GLU- 79 - HG2 GLU- 25 12.74 +/- 0.65 0.001% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 GLU- 25 17.06 +/- 1.32 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 25 26.50 +/- 0.56 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 25 26.35 +/- 1.93 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 25 26.91 +/- 1.02 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 25 30.11 +/- 0.68 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 160 (4.18, 2.33, 37.82 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 126.7: * O T HA GLU- 25 - HG3 GLU- 25 3.34 +/- 0.07 99.977% * 98.4268% (1.00 10.00 3.72 126.68) = 100.000% kept T HA SER 82 - HG3 GLU- 25 14.52 +/- 0.62 0.015% * 0.5970% (0.61 10.00 0.02 0.02) = 0.000% T HA ILE 19 - HG3 GLU- 25 16.53 +/- 0.32 0.007% * 0.9086% (0.92 10.00 0.02 0.02) = 0.000% HA CYS 53 - HG3 GLU- 25 26.50 +/- 0.50 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.16 A, kept. Peak 161 (2.20, 2.33, 37.82 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.89, residual support = 126.7: * O T HB2 GLU- 25 - HG3 GLU- 25 2.75 +/- 0.07 99.998% * 99.7000% (1.00 10.00 3.89 126.68) = 100.000% kept QG GLN 17 - HG3 GLU- 25 20.07 +/- 1.52 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HG3 GLU- 25 19.27 +/- 0.55 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 GLU- 25 24.26 +/- 0.44 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG3 GLU- 25 22.94 +/- 0.38 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 25 24.62 +/- 0.88 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.26 A, kept. Peak 162 (2.01, 2.33, 37.82 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.86, residual support = 126.7: * O T HB3 GLU- 25 - HG3 GLU- 25 2.29 +/- 0.04 99.990% * 98.6730% (1.00 10.00 3.86 126.68) = 100.000% kept HG3 GLN 30 - HG3 GLU- 25 11.18 +/- 0.80 0.008% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 GLU- 25 15.90 +/- 0.31 0.001% * 0.0754% (0.76 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG3 GLU- 25 19.89 +/- 0.84 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% T QB GLU- 114 - HG3 GLU- 25 28.70 +/- 0.68 0.000% * 0.8242% (0.84 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 GLU- 25 22.03 +/- 0.63 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 GLU- 25 28.65 +/- 1.49 0.000% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 GLU- 25 29.55 +/- 0.59 0.000% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 GLU- 25 33.42 +/- 0.63 0.000% * 0.0885% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.61 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 = 126.7: * O T HG2 GLU- 25 - HG3 GLU- 25 1.75 +/- 0.00 100.000% * 99.8559% (1.00 10.00 3.31 126.68) = 100.000% kept HB3 TRP 87 - HG3 GLU- 25 19.00 +/- 0.52 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HG3 GLU- 25 24.22 +/- 0.42 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HG3 GLU- 25 35.34 +/- 0.57 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HG3 GLU- 25 33.98 +/- 0.60 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 164 (2.33, 2.33, 37.82 ppm): 1 diagonal assignment: * HG3 GLU- 25 - HG3 GLU- 25 (1.00) kept Peak 165 (4.15, 4.15, 66.74 ppm): 1 diagonal assignment: * HA THR 26 - HA THR 26 (1.00) kept Peak 166 (4.23, 4.15, 66.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.12, residual support = 35.4: * O T HB THR 26 - HA THR 26 2.92 +/- 0.04 100.000% * 99.8279% (1.00 10.00 3.12 35.39) = 100.000% kept HA ASP- 62 - HA THR 26 23.33 +/- 0.51 0.000% * 0.0922% (0.92 1.00 0.02 0.02) = 0.000% HA SER 117 - HA THR 26 30.62 +/- 0.32 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 1 structures by 0.52 A, kept. Peak 167 (1.50, 4.15, 66.74 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.12, residual support = 35.4: * O T QG2 THR 26 - HA THR 26 2.87 +/- 0.08 99.981% * 99.3101% (1.00 10.00 3.12 35.39) = 100.000% kept HB2 LYS+ 74 - HA THR 26 12.50 +/- 0.42 0.015% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA THR 26 19.20 +/- 0.69 0.001% * 0.2761% (0.28 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 26 21.34 +/- 1.50 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA THR 26 23.62 +/- 0.58 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA THR 26 27.26 +/- 1.54 0.000% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA THR 26 21.62 +/- 0.74 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HA THR 26 26.81 +/- 1.22 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA THR 26 25.28 +/- 0.30 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA THR 26 27.13 +/- 0.74 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 168 (4.15, 4.23, 69.37 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.12, residual support = 35.4: * O T HA THR 26 - HB THR 26 2.92 +/- 0.04 99.698% * 99.6617% (1.00 10.00 3.12 35.39) = 100.000% kept HA ASN 28 - HB THR 26 7.99 +/- 0.08 0.238% * 0.0308% (0.31 1.00 0.02 0.17) = 0.000% HA ILE 19 - HB THR 26 10.22 +/- 0.32 0.055% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB THR 26 14.79 +/- 0.44 0.006% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB THR 26 18.58 +/- 1.43 0.002% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB THR 26 21.06 +/- 0.47 0.001% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB THR 26 24.85 +/- 0.31 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB THR 26 29.12 +/- 0.32 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 1 structures by 0.51 A, kept. Peak 169 (4.23, 4.23, 69.37 ppm): 1 diagonal assignment: * HB THR 26 - HB THR 26 (1.00) kept Peak 170 (1.50, 4.23, 69.37 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 35.4: * O T QG2 THR 26 - HB THR 26 2.17 +/- 0.01 99.994% * 99.4369% (1.00 10.00 3.00 35.39) = 100.000% kept HB2 LYS+ 74 - HB THR 26 11.40 +/- 0.58 0.005% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB THR 26 20.96 +/- 1.54 0.000% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% T QB ALA 120 - HB THR 26 25.42 +/- 0.26 0.000% * 0.1346% (0.14 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HB THR 26 20.57 +/- 0.71 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB THR 26 23.74 +/- 0.47 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB THR 26 27.64 +/- 1.55 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 104 - HB THR 26 22.80 +/- 0.71 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB THR 26 27.35 +/- 1.08 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 115 - HB THR 26 26.46 +/- 0.81 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 171 (4.15, 1.50, 23.02 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.12, residual support = 35.4: * O T HA THR 26 - QG2 THR 26 2.87 +/- 0.08 98.312% * 98.6211% (1.00 10.00 3.12 35.39) = 99.999% kept HA ASN 28 - QG2 THR 26 6.27 +/- 0.08 0.925% * 0.0304% (0.31 1.00 0.02 0.17) = 0.000% HA ILE 19 - QG2 THR 26 6.56 +/- 0.25 0.715% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - QG2 THR 26 10.81 +/- 0.43 0.036% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 THR 26 14.38 +/- 1.21 0.007% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% T HA LEU 115 - QG2 THR 26 19.11 +/- 0.24 0.001% * 0.3364% (0.34 10.00 0.02 0.02) = 0.000% T HA GLU- 114 - QG2 THR 26 22.74 +/- 0.28 0.000% * 0.8238% (0.84 10.00 0.02 0.02) = 0.000% HA CYS 53 - QG2 THR 26 16.28 +/- 0.33 0.003% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.11 A, kept. Peak 172 (4.23, 1.50, 23.02 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 35.4: * O T HB THR 26 - QG2 THR 26 2.17 +/- 0.01 100.000% * 99.1149% (1.00 10.00 3.00 35.39) = 100.000% kept T HA SER 117 - QG2 THR 26 23.76 +/- 0.30 0.000% * 0.7936% (0.80 10.00 0.02 0.02) = 0.000% HA ASP- 62 - QG2 THR 26 17.15 +/- 0.44 0.000% * 0.0915% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.68 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 = 95.5: * O T HB2 TRP 27 - HA TRP 27 2.96 +/- 0.03 99.971% * 99.8554% (1.00 10.00 4.44 95.49) = 100.000% kept HA THR 77 - HA TRP 27 11.59 +/- 0.33 0.028% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HA TRP 27 19.48 +/- 0.44 0.001% * 0.0999% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.32 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 = 95.5: * O T HB3 TRP 27 - HA TRP 27 2.26 +/- 0.03 99.995% * 99.7166% (1.00 10.00 4.44 95.49) = 100.000% kept HB3 PHE 60 - HA TRP 27 13.87 +/- 0.70 0.002% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA TRP 27 16.13 +/- 0.39 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA TRP 27 16.91 +/- 0.95 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA TRP 27 16.26 +/- 0.59 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA TRP 27 17.05 +/- 0.50 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 177 (4.49, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 95.5: * O T HA TRP 27 - HB2 TRP 27 2.96 +/- 0.03 99.996% * 99.7755% (1.00 10.00 4.44 95.49) = 100.000% kept HA ALA 91 - HB2 TRP 27 17.23 +/- 0.58 0.003% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 TRP 27 20.11 +/- 0.43 0.001% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB2 TRP 27 22.87 +/- 0.59 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 178 (3.56, 3.56, 30.32 ppm): 1 diagonal assignment: * HB2 TRP 27 - HB2 TRP 27 (1.00) kept Peak 179 (2.99, 3.56, 30.32 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 95.5: * O T HB3 TRP 27 - HB2 TRP 27 1.75 +/- 0.00 99.999% * 99.7166% (1.00 10.00 4.97 95.49) = 100.000% kept HB2 PHE 97 - HB2 TRP 27 17.26 +/- 0.42 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HB2 TRP 27 15.47 +/- 0.78 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HB2 TRP 27 16.88 +/- 1.04 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 TRP 27 18.04 +/- 0.58 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB2 TRP 27 18.41 +/- 0.62 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.63 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 = 95.5: * O T HA TRP 27 - HB3 TRP 27 2.26 +/- 0.03 99.999% * 99.7755% (1.00 10.00 4.44 95.49) = 100.000% kept HA ALA 91 - HB3 TRP 27 16.44 +/- 0.56 0.001% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 TRP 27 18.89 +/- 0.41 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB3 TRP 27 21.44 +/- 0.53 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 95.5: * O T HB2 TRP 27 - HB3 TRP 27 1.75 +/- 0.00 99.996% * 99.8554% (1.00 10.00 4.97 95.49) = 100.000% kept HA THR 77 - HB3 TRP 27 9.51 +/- 0.31 0.004% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HB3 TRP 27 18.00 +/- 0.53 0.000% * 0.0999% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 182 (2.99, 2.99, 30.32 ppm): 1 diagonal assignment: * HB3 TRP 27 - HB3 TRP 27 (1.00) kept Peak 183 (4.13, 4.13, 56.27 ppm): 1 diagonal assignment: * HA ASN 28 - HA ASN 28 (1.00) kept Peak 184 (2.93, 4.13, 56.27 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 91.3: * O T HB2 ASN 28 - HA ASN 28 3.03 +/- 0.01 99.291% * 99.2152% (1.00 10.00 4.44 91.32) = 99.998% kept T HB2 ASN 35 - HA ASN 28 7.59 +/- 0.18 0.412% * 0.4448% (0.45 10.00 0.02 0.02) = 0.002% QE LYS+ 33 - HA ASN 28 9.31 +/- 1.43 0.201% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA ASN 28 9.97 +/- 0.35 0.081% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 28 17.12 +/- 0.59 0.003% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 28 14.14 +/- 0.60 0.010% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 28 20.56 +/- 1.74 0.001% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 185 (2.73, 4.13, 56.27 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.2, residual support = 91.3: * O T HB3 ASN 28 - HA ASN 28 2.38 +/- 0.02 99.655% * 99.8456% (1.00 10.00 4.20 91.32) = 100.000% kept HG2 GLN 30 - HA ASN 28 6.28 +/- 0.56 0.345% * 0.0922% (0.92 1.00 0.02 8.13) = 0.000% QE LYS+ 121 - HA ASN 28 21.24 +/- 2.13 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASN 28 20.44 +/- 0.81 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 186 (4.13, 2.93, 38.30 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 91.3: * O T HA ASN 28 - HB2 ASN 28 3.03 +/- 0.01 93.019% * 99.0365% (1.00 10.00 4.44 91.32) = 99.997% kept T HA ASN 28 - HB2 ASN 35 7.59 +/- 0.18 0.386% * 0.3081% (0.31 10.00 0.02 0.02) = 0.001% HA THR 26 - HB2 ASN 28 5.31 +/- 0.17 3.324% * 0.0306% (0.31 1.00 0.02 0.17) = 0.001% HA ALA 34 - HB2 ASN 35 5.57 +/- 0.02 2.432% * 0.0291% (0.29 1.00 0.02 18.62) = 0.001% HA1 GLY 101 - HB2 ASN 35 7.21 +/- 1.28 0.766% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 ASN 28 11.90 +/- 0.18 0.026% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ASN 28 13.68 +/- 1.34 0.013% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HA THR 26 - HB2 ASN 35 11.96 +/- 0.14 0.025% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 28 14.69 +/- 0.38 0.007% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 28 25.22 +/- 0.59 0.000% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 35 23.50 +/- 0.60 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 28 26.72 +/- 0.82 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 28 28.89 +/- 0.63 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 35 23.44 +/- 1.20 0.000% * 0.0162% (0.16 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 28 29.52 +/- 1.25 0.000% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 35 20.65 +/- 0.53 0.001% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 35 26.69 +/- 0.60 0.000% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 35 28.76 +/- 0.85 0.000% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 5.38, residual support = 91.3: * O T HB3 ASN 28 - HB2 ASN 28 1.75 +/- 0.00 99.963% * 99.4888% (1.00 10.00 5.38 91.32) = 100.000% kept T HB3 ASN 28 - HB2 ASN 35 8.05 +/- 0.27 0.011% * 0.3095% (0.31 10.00 0.02 0.02) = 0.000% HG2 GLN 30 - HB2 ASN 28 7.24 +/- 0.66 0.023% * 0.0918% (0.92 1.00 0.02 8.13) = 0.000% HG2 GLN 30 - HB2 ASN 35 10.07 +/- 0.33 0.003% * 0.0286% (0.29 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 35 19.73 +/- 2.47 0.000% * 0.0139% (0.14 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 28 23.91 +/- 2.13 0.000% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 35 18.77 +/- 0.98 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 28 23.37 +/- 0.78 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 189 (4.13, 2.73, 38.30 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.2, residual support = 91.3: * O T HA ASN 28 - HB3 ASN 28 2.38 +/- 0.02 99.799% * 99.4977% (1.00 10.00 4.20 91.32) = 100.000% kept HA THR 26 - HB3 ASN 28 6.82 +/- 0.14 0.184% * 0.0307% (0.31 1.00 0.02 0.17) = 0.000% HA ALA 34 - HB3 ASN 28 11.42 +/- 0.20 0.008% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 ASN 28 12.24 +/- 1.32 0.006% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 ASN 28 14.55 +/- 0.42 0.002% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB3 ASN 28 24.45 +/- 0.73 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 ASN 28 26.76 +/- 0.85 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB3 ASN 28 27.95 +/- 0.76 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 ASN 28 28.73 +/- 1.26 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 190 (2.93, 2.73, 38.30 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.38, residual support = 91.3: * O T HB2 ASN 28 - HB3 ASN 28 1.75 +/- 0.00 99.982% * 99.2152% (1.00 10.00 5.38 91.32) = 100.000% kept T HB2 ASN 35 - HB3 ASN 28 8.05 +/- 0.27 0.011% * 0.4448% (0.45 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASN 28 10.25 +/- 1.68 0.005% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HB3 ASN 28 10.61 +/- 0.57 0.002% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 28 18.22 +/- 0.59 0.000% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 28 15.52 +/- 0.58 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASN 28 22.59 +/- 1.75 0.000% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 191 (2.73, 2.73, 38.30 ppm): 1 diagonal assignment: * HB3 ASN 28 - HB3 ASN 28 (1.00) kept Peak 192 (4.00, 4.00, 59.66 ppm): 3 diagonal assignments: * HA GLU- 29 - HA GLU- 29 (1.00) kept HA LYS+ 33 - HA LYS+ 33 (0.26) kept HA GLN 32 - HA GLN 32 (0.10) kept Peak 193 (2.25, 4.00, 59.66 ppm): 33 chemical-shift based assignments, quality = 0.998, support = 5.11, residual support = 93.2: * O T HB2 GLU- 29 - HA GLU- 29 2.92 +/- 0.24 99.347% * 98.3644% (1.00 10.00 5.11 93.20) = 99.999% kept T HB2 GLU- 29 - HA GLN 32 8.10 +/- 0.38 0.223% * 0.2203% (0.22 10.00 0.02 0.11) = 0.001% T HB2 GLU- 29 - HA LYS+ 33 8.80 +/- 0.49 0.139% * 0.2698% (0.27 10.00 0.02 0.02) = 0.000% T HB3 PHE 72 - HA GLU- 29 15.25 +/- 0.34 0.005% * 0.3692% (0.37 10.00 0.02 0.02) = 0.000% T HB3 PHE 72 - HA LYS+ 33 14.07 +/- 0.57 0.009% * 0.1013% (0.10 10.00 0.02 0.02) = 0.000% QG GLU- 15 - HA LYS+ 33 10.34 +/- 2.27 0.147% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLU- 29 13.88 +/- 1.64 0.013% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLU- 29 13.71 +/- 1.90 0.014% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA LYS+ 33 12.64 +/- 1.91 0.024% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LYS+ 33 12.40 +/- 0.58 0.018% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 29 17.05 +/- 0.81 0.003% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 32 12.95 +/- 0.71 0.014% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 29 16.76 +/- 0.35 0.003% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 29 18.56 +/- 1.69 0.002% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 29 17.66 +/- 0.72 0.002% * 0.0369% (0.37 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 32 13.79 +/- 2.26 0.017% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 32 15.62 +/- 0.32 0.005% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 32 15.72 +/- 1.82 0.006% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 29 23.74 +/- 0.50 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 29 24.47 +/- 0.69 0.000% * 0.0788% (0.80 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 29 27.48 +/- 1.37 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LYS+ 33 17.69 +/- 0.43 0.002% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLN 32 17.68 +/- 0.44 0.002% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLN 32 20.13 +/- 1.21 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 33 22.22 +/- 0.42 0.001% * 0.0185% (0.19 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 32 21.57 +/- 0.45 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LYS+ 33 23.01 +/- 0.72 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 32 20.55 +/- 0.81 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 33 21.50 +/- 0.88 0.001% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 32 23.51 +/- 0.76 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LYS+ 33 22.40 +/- 1.31 0.001% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLN 32 28.81 +/- 1.15 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 33 30.35 +/- 1.06 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.31 A, kept. Peak 194 (2.16, 4.00, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.932, support = 4.53, residual support = 93.2: * O T HG3 GLU- 29 - HA GLU- 29 3.21 +/- 0.34 14.119% * 82.5583% (1.00 10.00 4.26 93.20) = 66.942% kept O HB3 GLU- 29 - HA GLU- 29 2.69 +/- 0.12 34.137% * 16.8460% (0.80 1.00 5.10 93.20) = 33.025% kept QB GLU- 36 - HA LYS+ 33 2.51 +/- 0.18 50.267% * 0.0110% (0.13 1.00 0.02 0.02) = 0.032% QB GLU- 36 - HA GLN 32 4.66 +/- 0.16 1.257% * 0.0090% (0.11 1.00 0.02 0.02) = 0.001% T HG3 GLU- 29 - HA LYS+ 33 10.02 +/- 0.65 0.014% * 0.2264% (0.27 10.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 29 8.27 +/- 0.32 0.040% * 0.0402% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA LYS+ 33 8.14 +/- 0.64 0.048% * 0.0181% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 32 7.80 +/- 0.33 0.058% * 0.0148% (0.18 1.00 0.02 0.11) = 0.000% HG3 GLU- 29 - HA GLN 32 8.69 +/- 0.44 0.030% * 0.0185% (0.22 1.00 0.02 0.11) = 0.000% HB2 LYS+ 38 - HA LYS+ 33 9.31 +/- 0.19 0.019% * 0.0164% (0.20 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 32 10.70 +/- 0.25 0.008% * 0.0134% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 29 15.60 +/- 0.29 0.001% * 0.0599% (0.72 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 29 14.68 +/- 0.78 0.001% * 0.0339% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 29 22.52 +/- 0.90 0.000% * 0.0781% (0.94 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLN 32 18.65 +/- 0.91 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA LYS+ 33 20.33 +/- 0.93 0.000% * 0.0093% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLN 32 24.26 +/- 0.71 0.000% * 0.0175% (0.21 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 33 26.87 +/- 0.84 0.000% * 0.0214% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.03 A, kept. Peak 195 (2.43, 4.00, 59.66 ppm): 21 chemical-shift based assignments, quality = 0.998, support = 4.59, residual support = 93.2: * O T HG2 GLU- 29 - HA GLU- 29 2.33 +/- 0.37 99.706% * 99.0116% (1.00 10.00 4.59 93.20) = 99.999% kept T HG2 GLU- 29 - HA LYS+ 33 8.86 +/- 0.74 0.137% * 0.2716% (0.27 10.00 0.02 0.02) = 0.000% T HG2 GLU- 29 - HA GLN 32 7.61 +/- 0.35 0.145% * 0.2218% (0.22 10.00 0.02 0.11) = 0.000% HB3 ASP- 86 - HA GLU- 29 14.76 +/- 0.46 0.002% * 0.0956% (0.96 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 17.70 +/- 0.41 0.001% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLN 32 15.04 +/- 0.76 0.002% * 0.0214% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA GLU- 29 16.83 +/- 0.78 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA LYS+ 33 18.65 +/- 0.66 0.001% * 0.0262% (0.26 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA GLN 32 15.19 +/- 0.76 0.002% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 19.39 +/- 0.54 0.000% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA LYS+ 33 16.92 +/- 0.83 0.001% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 29 25.53 +/- 0.82 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 20.92 +/- 0.52 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 26.57 +/- 0.66 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 23.31 +/- 0.45 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA LYS+ 33 24.14 +/- 0.77 0.000% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 26.37 +/- 0.98 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLN 32 25.62 +/- 0.89 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 26.68 +/- 0.71 0.000% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 23.08 +/- 0.42 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 22.50 +/- 0.47 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.06 A, kept. Peak 196 (4.00, 2.25, 30.32 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 5.11, residual support = 93.2: * O T HA GLU- 29 - HB2 GLU- 29 2.92 +/- 0.24 99.613% * 98.1508% (1.00 10.00 5.11 93.20) = 99.998% kept T HA LYS+ 33 - HB2 GLU- 29 8.80 +/- 0.49 0.140% * 0.9305% (0.95 10.00 0.02 0.02) = 0.001% T HA GLN 32 - HB2 GLU- 29 8.10 +/- 0.38 0.224% * 0.4410% (0.45 10.00 0.02 0.11) = 0.001% HA VAL 18 - HB2 GLU- 29 13.78 +/- 0.79 0.011% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 GLU- 29 14.98 +/- 1.03 0.007% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 70 - HB2 GLU- 29 16.40 +/- 0.59 0.004% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 GLU- 29 20.83 +/- 1.36 0.001% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 GLU- 29 21.10 +/- 0.68 0.001% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB2 GLU- 29 27.87 +/- 0.72 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 GLU- 29 25.25 +/- 1.10 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 197 (2.25, 2.25, 30.32 ppm): 1 diagonal assignment: * HB2 GLU- 29 - HB2 GLU- 29 (1.00) kept Peak 198 (2.16, 2.25, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.888, support = 4.79, residual support = 93.2: O HB3 GLU- 29 - HB2 GLU- 29 1.75 +/- 0.00 86.890% * 15.9582% (0.80 1.00 4.81 93.20) = 56.092% kept * O T HG3 GLU- 29 - HB2 GLU- 29 2.47 +/- 0.29 13.106% * 82.8174% (1.00 10.00 4.76 93.20) = 43.908% kept T HB3 GLU- 79 - HB2 GLU- 29 12.84 +/- 1.09 0.001% * 0.3405% (0.41 10.00 0.02 0.02) = 0.000% QB GLU- 36 - HB2 GLU- 29 10.05 +/- 0.52 0.003% * 0.0403% (0.49 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - HB2 GLU- 29 21.68 +/- 1.20 0.000% * 0.7834% (0.95 10.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 GLU- 29 17.30 +/- 0.34 0.000% * 0.0601% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 199 (2.43, 2.25, 30.32 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.2, residual support = 93.2: * O T HG2 GLU- 29 - HB2 GLU- 29 2.89 +/- 0.21 99.987% * 99.6674% (1.00 10.00 4.20 93.20) = 100.000% kept HB3 ASP- 86 - HB2 GLU- 29 15.18 +/- 0.67 0.006% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 GLU- 29 16.52 +/- 0.90 0.003% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HB2 GLU- 29 17.16 +/- 0.97 0.003% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 GLU- 29 24.31 +/- 0.98 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 GLU- 29 25.55 +/- 0.87 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 29 22.85 +/- 0.70 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 204 (4.00, 2.43, 36.74 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 4.59, residual support = 93.2: * O T HA GLU- 29 - HG2 GLU- 29 2.33 +/- 0.37 99.712% * 98.1508% (1.00 10.00 4.59 93.20) = 99.998% kept T HA LYS+ 33 - HG2 GLU- 29 8.86 +/- 0.74 0.137% * 0.9305% (0.95 10.00 0.02 0.02) = 0.001% T HA GLN 32 - HG2 GLU- 29 7.61 +/- 0.35 0.145% * 0.4410% (0.45 10.00 0.02 0.11) = 0.001% HA VAL 18 - HG2 GLU- 29 16.02 +/- 0.92 0.003% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLU- 29 15.39 +/- 1.01 0.001% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG2 GLU- 29 17.87 +/- 0.93 0.001% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 GLU- 29 22.78 +/- 0.87 0.000% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 GLU- 29 22.02 +/- 0.49 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG2 GLU- 29 29.84 +/- 0.81 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 GLU- 29 27.27 +/- 0.66 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 205 (2.25, 2.43, 36.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.2, residual support = 93.2: * O T HB2 GLU- 29 - HG2 GLU- 29 2.89 +/- 0.21 99.966% * 99.5124% (1.00 10.00 4.20 93.20) = 100.000% kept QG GLU- 14 - HG2 GLU- 29 13.93 +/- 1.95 0.012% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HG2 GLU- 29 14.43 +/- 2.22 0.011% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG2 GLU- 29 16.91 +/- 0.79 0.003% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 GLU- 29 16.33 +/- 0.87 0.003% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 GLU- 29 18.94 +/- 1.91 0.002% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 GLU- 29 17.69 +/- 0.87 0.002% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 GLU- 29 19.66 +/- 1.04 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 GLU- 29 25.83 +/- 1.01 0.000% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HG2 GLU- 29 25.41 +/- 0.61 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG2 GLU- 29 28.08 +/- 1.39 0.000% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 6 structures by 0.49 A, kept. Peak 206 (2.16, 2.43, 36.74 ppm): 6 chemical-shift based assignments, quality = 0.99, support = 4.48, residual support = 93.2: * O T HG3 GLU- 29 - HG2 GLU- 29 1.75 +/- 0.00 94.045% * 55.3193% (1.00 10.00 4.48 93.20) = 95.178% kept O T HB3 GLU- 29 - HG2 GLU- 29 2.80 +/- 0.14 5.951% * 44.2962% (0.80 10.00 4.45 93.20) = 4.822% kept T QB GLU- 36 - HG2 GLU- 29 9.69 +/- 0.56 0.004% * 0.2693% (0.49 10.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 29 14.29 +/- 0.77 0.000% * 0.0227% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 29 17.50 +/- 0.59 0.000% * 0.0402% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 29 22.92 +/- 1.13 0.000% * 0.0523% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.48 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 = 0.954, support = 4.86, residual support = 162.4: * O T HB2 GLN 30 - HA GLN 30 2.49 +/- 0.10 62.227% * 53.1933% (1.00 10.00 4.92 162.41) = 65.519% kept O T HG3 GLN 30 - HA GLN 30 2.75 +/- 0.33 37.754% * 46.1414% (0.87 10.00 4.73 162.41) = 34.481% kept QB GLU- 15 - HA GLN 30 10.56 +/- 1.41 0.014% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLN 30 15.08 +/- 0.68 0.001% * 0.0527% (0.99 1.00 0.02 0.02) = 0.000% T HB2 PRO 93 - HA GLN 30 21.14 +/- 0.60 0.000% * 0.3012% (0.57 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLN 30 13.61 +/- 1.07 0.003% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLN 30 17.78 +/- 1.24 0.000% * 0.0259% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLN 30 21.97 +/- 1.06 0.000% * 0.0491% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 30 22.91 +/- 0.55 0.000% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HA GLN 30 28.00 +/- 0.54 0.000% * 0.1184% (0.22 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLN 30 26.83 +/- 0.80 0.000% * 0.0461% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 210 (1.89, 3.84, 58.37 ppm): 12 chemical-shift based assignments, quality = 0.99, support = 5.19, residual support = 160.8: * O T HB3 GLN 30 - HA GLN 30 3.04 +/- 0.01 48.502% * 98.5676% (1.00 10.00 5.24 162.41) = 99.017% kept QB LYS+ 33 - HA GLN 30 3.08 +/- 0.61 51.480% * 0.9217% (0.25 1.00 0.75 0.02) = 0.983% HB3 LYS+ 38 - HA GLN 30 13.72 +/- 0.33 0.006% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA GLN 30 17.45 +/- 3.36 0.008% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 30 16.99 +/- 0.55 0.002% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLN 30 17.68 +/- 0.49 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 30 23.08 +/- 0.59 0.000% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 30 23.63 +/- 0.77 0.000% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 30 24.73 +/- 0.60 0.000% * 0.0951% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 30 21.67 +/- 1.43 0.000% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 30 19.89 +/- 0.59 0.001% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 30 26.05 +/- 1.10 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.17 A, kept. Peak 211 (2.73, 3.84, 58.37 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.82, residual support = 162.4: * O T HG2 GLN 30 - HA GLN 30 2.96 +/- 0.29 99.627% * 99.8053% (1.00 10.00 5.82 162.41) = 100.000% kept HB3 ASN 28 - HA GLN 30 7.69 +/- 0.05 0.370% * 0.0921% (0.92 1.00 0.02 8.13) = 0.000% QE LYS+ 121 - HA GLN 30 21.37 +/- 2.35 0.001% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA GLN 30 19.20 +/- 0.63 0.002% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 212 (3.84, 2.04, 28.09 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 162.4: * O T HA GLN 30 - HB2 GLN 30 2.49 +/- 0.10 99.887% * 99.6678% (1.00 10.00 4.92 162.41) = 100.000% kept HB THR 39 - HB2 GLN 30 9.20 +/- 0.65 0.047% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 GLN 30 8.91 +/- 0.70 0.053% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 GLN 30 13.40 +/- 2.43 0.009% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 GLN 30 15.95 +/- 0.91 0.002% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLN 30 19.62 +/- 0.72 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 GLN 30 17.97 +/- 0.67 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 GLN 30 24.49 +/- 0.61 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 GLN 30 20.81 +/- 0.71 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 4.2, residual support = 162.4: * O T HB3 GLN 30 - HB2 GLN 30 1.75 +/- 0.00 99.572% * 98.9590% (1.00 10.00 4.20 162.41) = 100.000% kept QB LYS+ 33 - HB2 GLN 30 4.43 +/- 0.35 0.426% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 GLN 30 15.17 +/- 0.57 0.000% * 0.4068% (0.41 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 GLN 30 13.69 +/- 0.40 0.000% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 GLN 30 16.81 +/- 0.51 0.000% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 GLN 30 18.22 +/- 3.14 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 30 20.66 +/- 0.58 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 30 21.27 +/- 0.74 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB2 GLN 30 23.81 +/- 1.03 0.000% * 0.1527% (0.15 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLN 30 22.63 +/- 0.63 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 30 17.83 +/- 0.67 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 GLN 30 20.10 +/- 1.43 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 215 (2.73, 2.04, 28.09 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.06, residual support = 162.4: * O T HG2 GLN 30 - HB2 GLN 30 2.84 +/- 0.25 99.834% * 99.8053% (1.00 10.00 6.06 162.41) = 100.000% kept HB3 ASN 28 - HB2 GLN 30 8.44 +/- 0.20 0.162% * 0.0921% (0.92 1.00 0.02 8.13) = 0.000% QE LYS+ 121 - HB2 GLN 30 19.58 +/- 2.28 0.001% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 GLN 30 17.15 +/- 0.60 0.002% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 5.24, residual support = 162.4: * O T HA GLN 30 - HB3 GLN 30 3.04 +/- 0.01 99.814% * 99.5115% (1.00 10.00 5.24 162.41) = 100.000% kept HB THR 39 - HB3 GLN 30 10.38 +/- 0.62 0.068% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB3 GLN 30 10.05 +/- 0.74 0.086% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB3 GLN 30 14.26 +/- 0.91 0.010% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% QB SER 13 - HB3 GLN 30 14.74 +/- 2.41 0.016% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 GLN 30 20.96 +/- 0.70 0.001% * 0.1743% (0.18 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLN 30 19.25 +/- 0.68 0.002% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB3 GLN 30 16.82 +/- 0.58 0.004% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 GLN 30 23.88 +/- 0.58 0.000% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.40 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 = 0.999, support = 4.21, residual support = 162.4: * O T HB2 GLN 30 - HB3 GLN 30 1.75 +/- 0.00 95.155% * 81.1813% (1.00 10.00 4.20 162.41) = 98.900% kept O HG3 GLN 30 - HB3 GLN 30 2.90 +/- 0.14 4.842% * 17.7459% (0.87 1.00 5.04 162.41) = 1.100% kept QB GLU- 15 - HB3 GLN 30 11.46 +/- 1.23 0.002% * 0.0142% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 GLN 30 15.09 +/- 0.64 0.000% * 0.0805% (0.99 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLN 30 24.40 +/- 0.79 0.000% * 0.7042% (0.87 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 GLN 30 13.10 +/- 0.75 0.001% * 0.0142% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLN 30 19.09 +/- 1.11 0.000% * 0.0749% (0.92 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 GLN 30 17.80 +/- 1.24 0.000% * 0.0395% (0.49 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLN 30 18.31 +/- 0.57 0.000% * 0.0460% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 30 20.89 +/- 0.56 0.000% * 0.0812% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 30 25.32 +/- 0.54 0.000% * 0.0181% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 218 (1.89, 1.89, 28.09 ppm): 1 diagonal assignment: * HB3 GLN 30 - HB3 GLN 30 (1.00) kept Peak 219 (2.73, 1.89, 28.09 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.03, residual support = 162.4: * O T HG2 GLN 30 - HB3 GLN 30 2.68 +/- 0.25 99.671% * 99.8053% (1.00 10.00 6.03 162.41) = 100.000% kept HB3 ASN 28 - HB3 GLN 30 7.04 +/- 0.20 0.326% * 0.0921% (0.92 1.00 0.02 8.13) = 0.000% QE LYS+ 121 - HB3 GLN 30 19.78 +/- 2.22 0.001% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB3 GLN 30 17.72 +/- 0.62 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 220 (3.84, 2.73, 33.78 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.82, residual support = 162.4: * O T HA GLN 30 - HG2 GLN 30 2.96 +/- 0.29 99.883% * 99.6678% (1.00 10.00 5.82 162.41) = 100.000% kept HB THR 39 - HG2 GLN 30 11.77 +/- 0.72 0.035% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QB SER 13 - HG2 GLN 30 13.61 +/- 2.61 0.030% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG2 GLN 30 11.19 +/- 0.76 0.040% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG2 GLN 30 15.12 +/- 0.99 0.007% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLN 30 19.69 +/- 0.72 0.001% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG2 GLN 30 24.45 +/- 0.65 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 89 - HG2 GLN 30 18.39 +/- 0.73 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLN 30 21.53 +/- 0.72 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.11 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 = 0.877, support = 6.33, residual support = 162.4: O T HG3 GLN 30 - HG2 GLN 30 1.75 +/- 0.00 93.694% * 46.1414% (0.87 10.00 6.36 162.41) = 92.803% kept * O T HB2 GLN 30 - HG2 GLN 30 2.84 +/- 0.25 6.303% * 53.1933% (1.00 10.00 6.06 162.41) = 7.197% kept QB GLU- 15 - HG2 GLN 30 11.06 +/- 0.96 0.002% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% T HB2 PRO 93 - HG2 GLN 30 19.33 +/- 0.59 0.000% * 0.3012% (0.57 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLN 30 12.47 +/- 0.69 0.001% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 GLN 30 17.22 +/- 0.68 0.000% * 0.0527% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLN 30 18.21 +/- 1.71 0.000% * 0.0259% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLN 30 21.01 +/- 1.10 0.000% * 0.0491% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLN 30 22.47 +/- 0.63 0.000% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 GLN 30 26.98 +/- 0.61 0.000% * 0.1184% (0.22 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLN 30 24.76 +/- 0.90 0.000% * 0.0461% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 222 (1.89, 2.73, 33.78 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.03, residual support = 162.4: * O T HB3 GLN 30 - HG2 GLN 30 2.68 +/- 0.25 98.222% * 99.4599% (1.00 10.00 6.03 162.41) = 100.000% kept QB LYS+ 33 - HG2 GLN 30 5.66 +/- 0.62 1.762% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 GLN 30 16.12 +/- 0.38 0.002% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG2 GLN 30 18.29 +/- 3.33 0.007% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 GLN 30 15.90 +/- 0.69 0.002% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 GLN 30 16.68 +/- 0.56 0.002% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 GLN 30 21.46 +/- 0.65 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 GLN 30 22.24 +/- 0.78 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 GLN 30 22.98 +/- 0.81 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 GLN 30 19.95 +/- 1.60 0.001% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 GLN 30 20.07 +/- 0.73 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 GLN 30 23.89 +/- 1.07 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 223 (2.73, 2.73, 33.78 ppm): 1 diagonal assignment: * HG2 GLN 30 - HG2 GLN 30 (1.00) kept Peak 224 (3.61, 3.61, 58.19 ppm): 1 diagonal assignment: * HA LEU 31 - HA LEU 31 (1.00) kept Peak 225 (1.33, 3.61, 58.19 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.8: * O T HB2 LEU 31 - HA LEU 31 3.01 +/- 0.01 99.631% * 99.2507% (1.00 10.00 6.00 232.76) = 100.000% kept HG LEU 98 - HA LEU 31 9.06 +/- 1.02 0.195% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 31 9.67 +/- 0.51 0.097% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 31 12.08 +/- 0.71 0.026% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 31 13.03 +/- 0.58 0.016% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LEU 31 13.93 +/- 0.47 0.010% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 31 13.50 +/- 0.45 0.013% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LEU 31 16.11 +/- 1.02 0.005% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 31 15.67 +/- 0.41 0.005% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 31 19.27 +/- 1.47 0.002% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 31 19.79 +/- 0.48 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 31 25.55 +/- 0.55 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.18 A, kept. Peak 226 (1.12, 3.61, 58.19 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.8: * O T HB3 LEU 31 - HA LEU 31 2.46 +/- 0.09 99.977% * 99.6763% (1.00 10.00 6.00 232.76) = 100.000% kept QG1 VAL 24 - HA LEU 31 11.09 +/- 0.33 0.012% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA LEU 31 12.16 +/- 0.36 0.007% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA LEU 31 18.39 +/- 0.74 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HA LEU 31 16.21 +/- 0.40 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA LEU 31 16.71 +/- 0.40 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA LEU 31 20.82 +/- 0.90 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA LEU 31 27.15 +/- 0.90 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 227 (0.79, 3.61, 58.19 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 5.97, residual support = 232.7: * O T HG LEU 31 - HA LEU 31 3.28 +/- 0.48 71.214% * 99.6594% (0.80 10.00 5.97 232.76) = 99.983% kept QG1 VAL 41 - HA LEU 31 4.07 +/- 0.57 24.762% * 0.0310% (0.25 1.00 0.02 0.02) = 0.011% QD2 LEU 73 - HA LEU 31 5.40 +/- 0.38 4.020% * 0.1149% (0.92 1.00 0.02 3.23) = 0.007% QD1 ILE 56 - HA LEU 31 18.36 +/- 0.49 0.003% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA LEU 31 20.03 +/- 0.57 0.002% * 0.0705% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.19 A, kept. Peak 228 (0.00, 3.61, 58.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.83, residual support = 232.8: * T QD1 LEU 31 - HA LEU 31 3.57 +/- 0.16 100.000% *100.0000% (1.00 10.00 4.83 232.76) = 100.000% kept Distance limit 3.27 A violated in 0 structures by 0.31 A, kept. Peak 229 (0.07, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.71, residual support = 232.8: * T QD2 LEU 31 - HA LEU 31 2.13 +/- 0.51 99.745% * 99.6345% (1.00 10.00 5.71 232.76) = 99.999% kept T QG2 VAL 43 - HA LEU 31 6.95 +/- 0.37 0.197% * 0.2484% (0.25 10.00 0.02 0.02) = 0.000% QG2 VAL 83 - HA LEU 31 8.63 +/- 0.60 0.050% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HA LEU 31 11.80 +/- 0.41 0.007% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 1 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 = 232.8: * O T HA LEU 31 - HB2 LEU 31 3.01 +/- 0.01 100.000% *100.0000% (1.00 10.00 6.00 232.76) = 100.000% kept Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 231 (1.33, 1.33, 40.94 ppm): 1 diagonal assignment: * HB2 LEU 31 - HB2 LEU 31 (1.00) kept Peak 232 (1.12, 1.33, 40.94 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.8: * O T HB3 LEU 31 - HB2 LEU 31 1.75 +/- 0.00 99.995% * 99.6763% (1.00 10.00 6.00 232.76) = 100.000% kept QG1 VAL 24 - HB2 LEU 31 9.33 +/- 0.38 0.005% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 LEU 31 12.86 +/- 0.34 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 LEU 31 20.65 +/- 0.86 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 LEU 31 17.53 +/- 0.49 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HB2 LEU 31 17.86 +/- 0.52 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB2 LEU 31 22.95 +/- 0.82 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 LEU 31 28.89 +/- 0.80 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 233 (0.79, 1.33, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.02, residual support = 232.8: * O T HG LEU 31 - HB2 LEU 31 2.43 +/- 0.28 99.112% * 99.6594% (0.80 10.00 6.02 232.76) = 100.000% kept QD2 LEU 73 - HB2 LEU 31 7.19 +/- 0.44 0.244% * 0.1149% (0.92 1.00 0.02 3.23) = 0.000% QG1 VAL 41 - HB2 LEU 31 6.39 +/- 0.81 0.643% * 0.0310% (0.25 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB2 LEU 31 19.63 +/- 0.55 0.000% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB2 LEU 31 22.04 +/- 0.62 0.000% * 0.0705% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.11 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 = 232.8: * O T QD1 LEU 31 - HB2 LEU 31 2.63 +/- 0.11 100.000% *100.0000% (1.00 10.00 4.87 232.76) = 100.000% kept Distance limit 3.20 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 = 232.8: * O T QD2 LEU 31 - HB2 LEU 31 2.95 +/- 0.38 99.056% * 99.6345% (1.00 10.00 5.76 232.76) = 99.998% kept T QG2 VAL 43 - HB2 LEU 31 7.50 +/- 0.41 0.459% * 0.2484% (0.25 10.00 0.02 0.02) = 0.001% QG2 VAL 83 - HB2 LEU 31 7.61 +/- 0.57 0.455% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HB2 LEU 31 11.84 +/- 0.44 0.030% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 236 (3.61, 1.12, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.0, residual support = 232.8: * O T HA LEU 31 - HB3 LEU 31 2.46 +/- 0.09 100.000% *100.0000% (1.00 10.00 6.00 232.76) = 100.000% kept Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 237 (1.33, 1.12, 40.94 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.8: * O T HB2 LEU 31 - HB3 LEU 31 1.75 +/- 0.00 99.986% * 99.2507% (1.00 10.00 6.00 232.76) = 100.000% kept HG LEU 98 - HB3 LEU 31 8.93 +/- 1.06 0.008% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 31 10.04 +/- 0.64 0.003% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 31 12.61 +/- 0.59 0.001% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 31 12.81 +/- 0.88 0.001% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 31 12.92 +/- 0.54 0.001% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LEU 31 14.94 +/- 0.57 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 31 14.75 +/- 0.54 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LEU 31 17.69 +/- 1.15 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 31 20.52 +/- 1.47 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 31 20.30 +/- 0.55 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 31 25.73 +/- 0.75 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 238 (1.12, 1.12, 40.94 ppm): 1 diagonal assignment: * HB3 LEU 31 - HB3 LEU 31 (1.00) kept Peak 239 (0.79, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.02, residual support = 232.7: * O T HG LEU 31 - HB3 LEU 31 2.90 +/- 0.14 94.613% * 98.0242% (0.80 10.00 6.02 232.76) = 99.992% kept T QD2 LEU 73 - HB3 LEU 31 6.95 +/- 0.40 0.563% * 1.1301% (0.92 10.00 0.02 3.23) = 0.007% QG1 VAL 41 - HB3 LEU 31 5.40 +/- 1.01 4.822% * 0.0305% (0.25 1.00 0.02 0.02) = 0.002% T HG3 LYS+ 121 - HB3 LEU 31 20.57 +/- 0.67 0.001% * 0.6931% (0.57 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LEU 31 19.09 +/- 0.53 0.001% * 0.1221% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 232.8: * O T QD1 LEU 31 - HB3 LEU 31 2.17 +/- 0.07 100.000% *100.0000% (1.00 10.00 4.87 232.76) = 100.000% kept Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 241 (0.07, 1.12, 40.94 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.8: * O T QD2 LEU 31 - HB3 LEU 31 2.80 +/- 0.21 99.407% * 99.6345% (1.00 10.00 5.76 232.76) = 99.999% kept T QG2 VAL 43 - HB3 LEU 31 7.29 +/- 0.52 0.351% * 0.2484% (0.25 10.00 0.02 0.02) = 0.001% QG2 VAL 83 - HB3 LEU 31 7.91 +/- 0.70 0.221% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HB3 LEU 31 11.50 +/- 0.58 0.021% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.01 A, kept. Peak 242 (3.61, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.97, residual support = 232.8: * O T HA LEU 31 - HG LEU 31 3.28 +/- 0.48 100.000% *100.0000% (0.80 10.00 5.97 232.76) = 100.000% kept Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 243 (1.33, 0.79, 27.16 ppm): 12 chemical-shift based assignments, quality = 0.801, support = 6.02, residual support = 232.8: * O T HB2 LEU 31 - HG LEU 31 2.43 +/- 0.28 99.781% * 99.2507% (0.80 10.00 6.02 232.76) = 100.000% kept HG LEU 98 - HG LEU 31 9.26 +/- 1.34 0.157% * 0.0522% (0.42 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 31 10.28 +/- 1.05 0.019% * 0.0958% (0.77 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 31 12.42 +/- 1.02 0.013% * 0.0721% (0.58 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 31 14.29 +/- 1.53 0.008% * 0.0829% (0.67 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 31 11.28 +/- 0.53 0.011% * 0.0408% (0.33 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG LEU 31 13.19 +/- 0.62 0.005% * 0.0795% (0.64 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG LEU 31 16.81 +/- 1.43 0.002% * 0.0890% (0.72 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 31 13.99 +/- 0.28 0.003% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 31 20.94 +/- 1.66 0.001% * 0.0642% (0.52 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 31 18.60 +/- 0.51 0.001% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 31 24.72 +/- 0.70 0.000% * 0.0984% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 244 (1.12, 0.79, 27.16 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 6.02, residual support = 232.8: * O T HB3 LEU 31 - HG LEU 31 2.90 +/- 0.14 99.775% * 99.4283% (0.80 10.00 6.02 232.76) = 100.000% kept QG1 VAL 24 - HG LEU 31 8.63 +/- 0.86 0.189% * 0.0446% (0.36 1.00 0.02 0.02) = 0.000% QB ALA 20 - HG LEU 31 11.55 +/- 0.45 0.027% * 0.0643% (0.52 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HG LEU 31 21.93 +/- 1.08 0.001% * 0.2764% (0.22 10.00 0.02 0.02) = 0.000% HG13 ILE 119 - HG LEU 31 19.06 +/- 1.24 0.001% * 0.0992% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HG LEU 31 16.14 +/- 0.73 0.003% * 0.0174% (0.14 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG LEU 31 16.31 +/- 0.67 0.003% * 0.0135% (0.11 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HG LEU 31 26.95 +/- 1.02 0.000% * 0.0563% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 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 = 4.99, residual support = 232.8: * O T QD1 LEU 31 - HG LEU 31 2.12 +/- 0.02 100.000% *100.0000% (0.80 10.00 4.99 232.76) = 100.000% kept Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 247 (0.07, 0.79, 27.16 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.89, residual support = 232.8: * O T QD2 LEU 31 - HG LEU 31 2.11 +/- 0.02 99.540% * 99.6345% (0.80 10.00 5.89 232.76) = 99.999% kept T QG2 VAL 43 - HG LEU 31 5.80 +/- 0.44 0.269% * 0.2484% (0.20 10.00 0.02 0.02) = 0.001% QG2 VAL 83 - HG LEU 31 6.28 +/- 0.71 0.183% * 0.0723% (0.58 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HG LEU 31 10.28 +/- 0.39 0.008% * 0.0447% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 248 (3.61, 0.00, 23.44 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.83, residual support = 232.8: * T HA LEU 31 - QD1 LEU 31 3.57 +/- 0.16 100.000% *100.0000% (1.00 10.00 4.83 232.76) = 100.000% kept Distance limit 3.66 A violated in 0 structures by 0.03 A, kept. Peak 249 (1.33, 0.00, 23.44 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 232.8: * O T HB2 LEU 31 - QD1 LEU 31 2.63 +/- 0.11 99.000% * 99.2507% (1.00 10.00 4.87 232.76) = 99.999% kept HG LEU 98 - QD1 LEU 31 6.46 +/- 0.91 0.730% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD1 LEU 31 8.60 +/- 0.76 0.092% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 31 8.91 +/- 0.51 0.070% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 31 10.11 +/- 0.73 0.036% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 31 11.26 +/- 0.97 0.020% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 31 11.12 +/- 0.51 0.019% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 31 10.51 +/- 0.33 0.025% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD1 LEU 31 14.17 +/- 1.03 0.005% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 31 15.19 +/- 0.42 0.003% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 31 17.33 +/- 1.16 0.001% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 31 19.76 +/- 0.52 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 232.8: * O T HB3 LEU 31 - QD1 LEU 31 2.17 +/- 0.07 99.919% * 99.6763% (1.00 10.00 4.87 232.76) = 100.000% kept QG1 VAL 24 - QD1 LEU 31 7.48 +/- 0.54 0.069% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD1 LEU 31 10.74 +/- 0.34 0.007% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD1 LEU 31 15.69 +/- 0.89 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QD1 LEU 31 12.82 +/- 0.49 0.002% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD1 LEU 31 13.07 +/- 0.49 0.002% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 LEU 31 17.44 +/- 0.89 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD1 LEU 31 22.22 +/- 0.68 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 4.99, residual support = 232.8: * O T HG LEU 31 - QD1 LEU 31 2.12 +/- 0.02 98.159% * 99.6594% (0.80 10.00 4.99 232.76) = 99.999% kept QG1 VAL 41 - QD1 LEU 31 5.06 +/- 1.14 1.526% * 0.0310% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 73 - QD1 LEU 31 5.72 +/- 0.52 0.314% * 0.1149% (0.92 1.00 0.02 3.23) = 0.000% QD1 ILE 56 - QD1 LEU 31 14.76 +/- 0.49 0.001% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD1 LEU 31 16.57 +/- 0.77 0.000% * 0.0705% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 252 (0.00, 0.00, 23.44 ppm): 1 diagonal assignment: * QD1 LEU 31 - QD1 LEU 31 (1.00) kept Peak 253 (0.07, 0.00, 23.44 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.62, residual support = 232.8: * O T QD2 LEU 31 - QD1 LEU 31 2.06 +/- 0.06 98.003% * 99.6345% (1.00 10.00 4.62 232.76) = 99.997% kept T QG2 VAL 43 - QD1 LEU 31 4.62 +/- 0.46 0.953% * 0.2484% (0.25 10.00 0.02 0.02) = 0.002% QG2 VAL 83 - QD1 LEU 31 4.73 +/- 0.70 1.009% * 0.0723% (0.73 1.00 0.02 0.02) = 0.001% QD1 ILE 89 - QD1 LEU 31 7.81 +/- 0.43 0.035% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 254 (3.61, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.71, residual support = 232.8: * T HA LEU 31 - QD2 LEU 31 2.13 +/- 0.51 99.802% * 99.9324% (1.00 10.00 5.71 232.76) = 100.000% kept T HA LEU 31 - QG2 VAL 43 6.95 +/- 0.37 0.198% * 0.0676% (0.07 10.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 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 = 232.8: * O T HB2 LEU 31 - QD2 LEU 31 2.95 +/- 0.38 90.284% * 98.7715% (1.00 10.00 5.76 232.76) = 99.998% kept HG LEU 98 - QD2 LEU 31 6.73 +/- 0.87 1.344% * 0.0520% (0.53 1.00 0.02 0.02) = 0.001% T QB ALA 84 - QD2 LEU 31 9.29 +/- 0.45 0.112% * 0.4061% (0.41 10.00 0.02 0.02) = 0.001% T HB2 LEU 31 - QG2 VAL 43 7.50 +/- 0.41 0.413% * 0.0668% (0.07 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QG2 VAL 43 5.33 +/- 0.36 3.556% * 0.0054% (0.05 1.00 0.02 15.36) = 0.000% HB3 LEU 80 - QD2 LEU 31 8.55 +/- 0.56 0.187% * 0.0953% (0.97 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QG2 VAL 43 6.55 +/- 0.71 1.123% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD2 LEU 31 9.89 +/- 0.48 0.083% * 0.0791% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 31 10.04 +/- 0.65 0.079% * 0.0717% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - QG2 VAL 43 6.25 +/- 0.53 1.323% * 0.0035% (0.04 1.00 0.02 0.12) = 0.000% HG2 LYS+ 99 - QD2 LEU 31 10.94 +/- 0.59 0.046% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 84 - QG2 VAL 43 6.40 +/- 0.24 1.015% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD2 LEU 31 12.66 +/- 0.91 0.021% * 0.0886% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 31 11.42 +/- 0.31 0.032% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QG2 VAL 43 9.86 +/- 0.66 0.082% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 43 8.77 +/- 0.32 0.154% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 31 14.55 +/- 0.42 0.008% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 31 16.38 +/- 1.20 0.004% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QG2 VAL 43 9.56 +/- 0.37 0.094% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 31 19.63 +/- 0.54 0.001% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 VAL 43 12.35 +/- 0.51 0.020% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 VAL 43 14.00 +/- 0.40 0.010% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QG2 VAL 43 15.17 +/- 0.40 0.006% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 124 - QG2 VAL 43 15.77 +/- 0.94 0.005% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.03 A, kept. Peak 256 (1.12, 0.07, 21.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.8: * O T HB3 LEU 31 - QD2 LEU 31 2.80 +/- 0.21 98.556% * 99.5873% (1.00 10.00 5.76 232.76) = 100.000% kept T HB3 LEU 31 - QG2 VAL 43 7.29 +/- 0.52 0.347% * 0.0674% (0.07 10.00 0.02 0.02) = 0.000% QG1 VAL 24 - QD2 LEU 31 7.84 +/- 0.62 0.305% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD2 LEU 31 9.08 +/- 0.24 0.094% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 20 - QG2 VAL 43 7.83 +/- 0.35 0.242% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 VAL 43 8.13 +/- 0.70 0.230% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 31 14.55 +/- 0.68 0.005% * 0.0994% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QD2 LEU 31 12.49 +/- 0.44 0.013% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD2 LEU 31 12.66 +/- 0.43 0.012% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QG2 VAL 43 11.58 +/- 0.50 0.022% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QG2 VAL 43 9.43 +/- 0.27 0.073% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 VAL 43 9.06 +/- 0.27 0.093% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD2 LEU 31 17.08 +/- 1.03 0.002% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD2 LEU 31 21.29 +/- 0.70 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG2 VAL 43 16.98 +/- 0.70 0.002% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 VAL 43 15.38 +/- 0.68 0.004% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 257 (0.79, 0.07, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.89, residual support = 232.7: * O T HG LEU 31 - QD2 LEU 31 2.11 +/- 0.02 84.995% * 99.5693% (0.80 10.00 5.89 232.76) = 99.994% kept QD2 LEU 73 - QD2 LEU 31 3.91 +/- 0.46 2.734% * 0.1148% (0.92 1.00 0.02 3.23) = 0.004% QG1 VAL 41 - QD2 LEU 31 4.00 +/- 0.77 4.263% * 0.0310% (0.25 1.00 0.02 0.02) = 0.002% QD2 LEU 73 - QG2 VAL 43 3.84 +/- 1.01 7.569% * 0.0078% (0.06 1.00 0.02 8.33) = 0.001% T HG LEU 31 - QG2 VAL 43 5.80 +/- 0.44 0.228% * 0.0674% (0.05 10.00 0.02 0.02) = 0.000% QG1 VAL 41 - QG2 VAL 43 6.10 +/- 0.63 0.201% * 0.0021% (0.02 1.00 0.02 1.11) = 0.000% QD1 ILE 56 - QD2 LEU 31 14.02 +/- 0.42 0.001% * 0.1241% (1.00 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 10.24 +/- 0.32 0.007% * 0.0084% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD2 LEU 31 16.35 +/- 0.79 0.000% * 0.0704% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QG2 VAL 43 14.60 +/- 0.54 0.001% * 0.0048% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 258 (0.00, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.62, residual support = 232.8: * O T QD1 LEU 31 - QD2 LEU 31 2.06 +/- 0.06 99.036% * 99.9324% (1.00 10.00 4.62 232.76) = 99.999% kept T QD1 LEU 31 - QG2 VAL 43 4.62 +/- 0.46 0.964% * 0.0676% (0.07 10.00 0.02 0.02) = 0.001% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 259 (0.07, 0.07, 21.81 ppm): 2 diagonal assignments: * QD2 LEU 31 - QD2 LEU 31 (1.00) kept QG2 VAL 43 - QG2 VAL 43 (0.02) kept Peak 260 (4.00, 4.00, 59.42 ppm): 3 diagonal assignments: HA LYS+ 33 - HA LYS+ 33 (0.54) kept * HA GLN 32 - HA GLN 32 (0.47) kept HA GLU- 29 - HA GLU- 29 (0.40) kept Peak 261 (2.11, 4.00, 59.42 ppm): 21 chemical-shift based assignments, quality = 0.674, support = 2.9, residual support = 39.3: * O T QB GLN 32 - HA GLN 32 2.39 +/- 0.11 76.639% * 43.7358% (0.69 10.00 2.96 42.95) = 90.395% kept T QB GLN 32 - HA GLU- 29 3.06 +/- 0.28 20.084% * 10.4569% (0.45 10.00 0.73 0.11) = 5.664% kept T QB GLN 32 - HA LYS+ 33 4.14 +/- 0.28 3.247% * 45.0071% (0.71 10.00 4.63 12.17) = 3.942% kept HB VAL 24 - HA GLU- 29 10.32 +/- 0.45 0.012% * 0.0282% (0.44 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA LYS+ 33 12.92 +/- 0.72 0.003% * 0.0360% (0.57 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLN 32 13.21 +/- 0.80 0.003% * 0.0350% (0.55 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA GLN 32 13.90 +/- 0.34 0.002% * 0.0433% (0.68 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA LYS+ 33 16.76 +/- 0.34 0.001% * 0.0446% (0.70 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA LYS+ 33 13.54 +/- 1.91 0.004% * 0.0069% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA LYS+ 33 17.07 +/- 0.87 0.001% * 0.0415% (0.65 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 29 17.75 +/- 0.84 0.000% * 0.0228% (0.36 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLN 32 20.47 +/- 0.70 0.000% * 0.0404% (0.63 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLU- 29 15.35 +/- 1.50 0.001% * 0.0044% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLN 32 17.19 +/- 1.74 0.001% * 0.0067% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 29 21.82 +/- 0.90 0.000% * 0.0263% (0.41 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA LYS+ 33 27.62 +/- 0.65 0.000% * 0.0891% (0.14 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLN 32 28.39 +/- 0.71 0.000% * 0.0866% (0.14 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLN 32 29.69 +/- 1.03 0.000% * 0.0866% (0.14 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLU- 29 27.82 +/- 0.71 0.000% * 0.0563% (0.09 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLU- 29 28.05 +/- 1.02 0.000% * 0.0563% (0.09 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA LYS+ 33 30.74 +/- 0.96 0.000% * 0.0891% (0.14 10.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 262 (2.39, 4.00, 59.42 ppm): 21 chemical-shift based assignments, quality = 0.681, support = 3.15, residual support = 38.0: * O T QG GLN 32 - HA GLN 32 2.44 +/- 0.29 78.641% * 43.1101% (0.69 10.00 3.07 42.95) = 85.242% kept T QG GLN 32 - HA LYS+ 33 4.63 +/- 1.14 10.279% * 44.3632% (0.71 10.00 4.35 12.17) = 11.466% kept T QG GLN 32 - HA GLU- 29 3.94 +/- 0.91 11.065% * 11.8319% (0.45 10.00 0.84 0.11) = 3.292% kept T HB2 GLU- 100 - HA GLN 32 12.77 +/- 0.52 0.004% * 0.1199% (0.19 10.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA LYS+ 33 13.25 +/- 0.47 0.003% * 0.1233% (0.20 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 29 13.39 +/- 0.89 0.003% * 0.0243% (0.39 1.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLU- 29 17.66 +/- 0.53 0.001% * 0.0780% (0.12 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 32 17.20 +/- 0.92 0.001% * 0.0374% (0.60 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 33 18.71 +/- 0.99 0.000% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 17.70 +/- 0.41 0.001% * 0.0062% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 22.50 +/- 0.47 0.000% * 0.0261% (0.42 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 19.39 +/- 0.54 0.000% * 0.0096% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 23.08 +/- 0.42 0.000% * 0.0269% (0.43 1.00 0.02 0.02) = 0.000% T HB2 GLN 116 - HA LYS+ 33 29.59 +/- 0.49 0.000% * 0.0878% (0.14 10.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 20.92 +/- 0.52 0.000% * 0.0099% (0.16 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 23.31 +/- 0.45 0.000% * 0.0170% (0.27 1.00 0.02 0.02) = 0.000% T HB2 GLN 116 - HA GLU- 29 30.82 +/- 0.46 0.000% * 0.0555% (0.09 10.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 26.37 +/- 0.98 0.000% * 0.0099% (0.16 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 26.68 +/- 0.71 0.000% * 0.0096% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 26.57 +/- 0.66 0.000% * 0.0062% (0.10 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLN 32 29.92 +/- 0.50 0.000% * 0.0085% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.87 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 = 0.713, support = 2.79, residual support = 37.1: * O T HA GLN 32 - QB GLN 32 2.39 +/- 0.11 76.658% * 38.3766% (0.69 10.00 2.96 42.95) = 85.263% kept T HA GLU- 29 - QB GLN 32 3.06 +/- 0.28 20.089% * 18.4073% (0.90 10.00 0.73 0.11) = 10.717% kept T HA LYS+ 33 - QB GLN 32 4.14 +/- 0.28 3.248% * 42.6964% (0.76 10.00 4.63 12.17) = 4.020% kept HA VAL 18 - QB GLN 32 14.41 +/- 0.40 0.002% * 0.0516% (0.92 1.00 0.02 0.02) = 0.000% HA VAL 70 - QB GLN 32 13.50 +/- 0.48 0.002% * 0.0250% (0.45 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QB GLN 32 15.84 +/- 0.86 0.001% * 0.0539% (0.97 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB GLN 32 25.87 +/- 0.60 0.000% * 0.2719% (0.49 10.00 0.02 0.02) = 0.000% HA ALA 88 - QB GLN 32 19.97 +/- 0.56 0.000% * 0.0406% (0.73 1.00 0.02 0.02) = 0.000% HA SER 48 - QB GLN 32 22.96 +/- 0.84 0.000% * 0.0516% (0.92 1.00 0.02 0.02) = 0.000% HA GLN 116 - QB GLN 32 25.54 +/- 0.45 0.000% * 0.0250% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.99 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 = 3.16, residual support = 42.9: * O T QG GLN 32 - QB GLN 32 2.10 +/- 0.03 99.997% * 99.7611% (1.00 10.00 3.16 42.95) = 100.000% kept QG GLU- 79 - QB GLN 32 14.50 +/- 0.84 0.001% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QB GLN 32 13.55 +/- 0.47 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLN 32 17.51 +/- 0.55 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 107 - QB GLN 32 21.16 +/- 0.42 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLN 32 24.39 +/- 0.60 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - QB GLN 32 27.72 +/- 0.45 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 266 (4.00, 2.39, 33.78 ppm): 10 chemical-shift based assignments, quality = 0.709, support = 3.08, residual support = 36.6: * O T HA GLN 32 - QG GLN 32 2.44 +/- 0.29 78.648% * 37.3665% (0.69 10.00 3.07 42.95) = 81.772% kept T HA LYS+ 33 - QG GLN 32 4.63 +/- 1.14 10.281% * 41.5726% (0.76 10.00 4.35 12.17) = 11.893% kept T HA GLU- 29 - QG GLN 32 3.94 +/- 0.91 11.066% * 20.5737% (0.90 10.00 0.84 0.11) = 6.335% kept HA VAL 18 - QG GLN 32 15.25 +/- 0.56 0.001% * 0.0502% (0.92 1.00 0.02 0.02) = 0.000% HA VAL 70 - QG GLN 32 14.00 +/- 0.69 0.003% * 0.0244% (0.45 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG GLN 32 16.02 +/- 1.70 0.001% * 0.0525% (0.97 1.00 0.02 0.02) = 0.000% T HA GLN 116 - QG GLN 32 26.00 +/- 0.61 0.000% * 0.2439% (0.45 10.00 0.02 0.02) = 0.000% HA ALA 88 - QG GLN 32 20.07 +/- 1.45 0.000% * 0.0395% (0.73 1.00 0.02 0.02) = 0.000% HA SER 48 - QG GLN 32 23.65 +/- 1.14 0.000% * 0.0502% (0.92 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG GLN 32 26.45 +/- 1.08 0.000% * 0.0265% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.62 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 = 3.16, residual support = 42.9: * O T QB GLN 32 - QG GLN 32 2.10 +/- 0.03 99.993% * 99.6746% (1.00 10.00 3.16 42.95) = 100.000% kept HB VAL 24 - QG GLN 32 12.08 +/- 1.55 0.004% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - QG GLN 32 13.72 +/- 0.69 0.001% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLN 32 19.26 +/- 0.98 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QG GLN 32 15.14 +/- 1.90 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLN 32 26.37 +/- 0.86 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLN 32 27.27 +/- 1.33 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 268 (2.39, 2.39, 33.78 ppm): 1 diagonal assignment: * QG GLN 32 - QG GLN 32 (1.00) kept Peak 269 (4.01, 4.01, 59.34 ppm): 3 diagonal assignments: * HA LYS+ 33 - HA LYS+ 33 (1.00) kept HA GLU- 29 - HA GLU- 29 (0.27) kept HA GLN 32 - HA GLN 32 (0.07) kept Peak 270 (1.86, 4.01, 59.34 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 6.36, residual support = 157.6: * O T QB LYS+ 33 - HA LYS+ 33 2.20 +/- 0.04 98.819% * 96.5845% (1.00 10.00 6.36 157.62) = 99.998% kept T QB LYS+ 33 - HA GLN 32 5.35 +/- 0.21 0.483% * 0.2484% (0.26 10.00 0.02 12.17) = 0.001% T QB LYS+ 33 - HA GLU- 29 5.99 +/- 0.74 0.305% * 0.2697% (0.28 10.00 0.02 0.02) = 0.001% HB3 GLN 30 - HA GLU- 29 5.92 +/- 0.15 0.263% * 0.0067% (0.07 1.00 0.02 25.65) = 0.000% HB3 GLN 30 - HA LYS+ 33 7.92 +/- 0.26 0.046% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 33 10.01 +/- 0.16 0.011% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 32 7.58 +/- 0.12 0.060% * 0.0062% (0.06 1.00 0.02 1.71) = 0.000% T QB LYS+ 81 - HA GLU- 29 16.69 +/- 0.47 0.001% * 0.2602% (0.27 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LYS+ 33 21.78 +/- 0.60 0.000% * 0.9321% (0.97 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLN 32 10.71 +/- 0.28 0.008% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA GLN 32 19.21 +/- 0.63 0.000% * 0.2397% (0.25 10.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 33 18.20 +/- 0.71 0.000% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 33 18.21 +/- 0.68 0.000% * 0.0892% (0.92 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 33 18.90 +/- 0.54 0.000% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 32 16.04 +/- 0.79 0.001% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 33 20.95 +/- 0.47 0.000% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 32 17.44 +/- 0.57 0.000% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLU- 29 15.77 +/- 0.34 0.001% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 29 18.78 +/- 0.51 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 29 19.08 +/- 0.64 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 33 25.88 +/- 1.29 0.000% * 0.0957% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 32 20.48 +/- 0.52 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 29 21.68 +/- 1.43 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 32 21.35 +/- 0.76 0.000% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 33 31.52 +/- 0.55 0.000% * 0.2408% (0.25 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 29 22.83 +/- 0.58 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 29 22.96 +/- 0.39 0.000% * 0.0249% (0.26 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 32 23.19 +/- 1.19 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 33 26.99 +/- 0.59 0.000% * 0.0547% (0.57 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 33 30.65 +/- 0.94 0.000% * 0.0932% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 33 24.66 +/- 0.87 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLU- 29 29.29 +/- 0.53 0.000% * 0.0672% (0.07 10.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLN 32 30.67 +/- 0.56 0.000% * 0.0619% (0.06 10.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 29 25.92 +/- 0.59 0.000% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 29 28.71 +/- 1.07 0.000% * 0.0260% (0.27 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 32 26.71 +/- 0.65 0.000% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 32 30.72 +/- 0.87 0.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 33 28.90 +/- 0.48 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA GLN 32 26.08 +/- 0.81 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA GLU- 29 27.87 +/- 0.78 0.000% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 29 26.11 +/- 0.58 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 32 27.16 +/- 0.53 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.78 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 = 6.16, residual support = 157.6: * O T HG3 LYS+ 33 - HA LYS+ 33 3.10 +/- 0.23 93.788% * 94.7097% (1.00 10.00 6.16 157.62) = 99.984% kept T HG3 LYS+ 33 - HA GLU- 29 7.50 +/- 1.74 2.682% * 0.2644% (0.28 10.00 0.02 0.02) = 0.008% T HG3 LYS+ 33 - HA GLN 32 6.29 +/- 0.87 2.877% * 0.2436% (0.26 10.00 0.02 12.17) = 0.008% QB ALA 12 - HA LYS+ 33 11.82 +/- 3.16 0.115% * 0.0758% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 33 16.62 +/- 1.44 0.005% * 0.8959% (0.95 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 33 11.55 +/- 0.65 0.040% * 0.0914% (0.97 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLN 32 14.90 +/- 1.52 0.010% * 0.2304% (0.24 10.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 33 11.28 +/- 0.49 0.044% * 0.0498% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLU- 29 10.26 +/- 0.65 0.083% * 0.0255% (0.27 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA GLU- 29 14.25 +/- 2.68 0.057% * 0.0212% (0.22 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA GLN 32 10.09 +/- 0.47 0.085% * 0.0128% (0.14 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 33 21.08 +/- 1.02 0.001% * 0.9387% (0.99 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLN 32 11.53 +/- 0.27 0.039% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 33 14.58 +/- 0.36 0.009% * 0.0939% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 33 21.50 +/- 0.51 0.001% * 0.7584% (0.80 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLU- 29 19.44 +/- 1.30 0.002% * 0.2501% (0.26 10.00 0.02 0.02) = 0.000% QB ALA 12 - HA GLN 32 15.23 +/- 3.07 0.017% * 0.0195% (0.21 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA GLU- 29 12.83 +/- 0.49 0.020% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLN 32 19.91 +/- 0.57 0.001% * 0.1950% (0.21 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA GLN 32 15.24 +/- 0.39 0.007% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLU- 29 22.88 +/- 0.99 0.001% * 0.2621% (0.28 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLU- 29 22.03 +/- 0.52 0.001% * 0.2117% (0.22 10.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 33 14.43 +/- 0.93 0.010% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLN 32 23.52 +/- 0.97 0.001% * 0.2414% (0.25 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA GLU- 29 16.23 +/- 0.42 0.005% * 0.0262% (0.28 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 33 16.47 +/- 0.34 0.004% * 0.0263% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLU- 29 12.51 +/- 0.52 0.024% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLN 32 12.84 +/- 1.00 0.021% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLU- 29 14.38 +/- 0.29 0.010% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA GLU- 29 14.72 +/- 0.20 0.009% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 33 18.41 +/- 0.42 0.002% * 0.0211% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 33 17.88 +/- 0.64 0.003% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 29 15.22 +/- 1.00 0.008% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA GLN 32 16.24 +/- 0.42 0.005% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLN 32 16.87 +/- 0.25 0.004% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLN 32 15.40 +/- 0.66 0.007% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LYS+ 33 24.65 +/- 2.01 0.000% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 33 25.21 +/- 0.56 0.000% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 33 32.31 +/- 0.56 0.000% * 0.0849% (0.90 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLU- 29 23.56 +/- 0.48 0.001% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLN 32 24.49 +/- 1.98 0.000% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLN 32 24.43 +/- 0.46 0.000% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLU- 29 32.36 +/- 0.47 0.000% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLN 32 32.29 +/- 0.52 0.000% * 0.0218% (0.23 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLU- 29 27.10 +/- 1.89 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.06 A, kept. Peak 273 (1.63, 4.01, 59.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.94, residual support = 157.6: * T QD LYS+ 33 - HA LYS+ 33 3.40 +/- 0.67 96.645% * 97.7340% (1.00 10.00 4.94 157.62) = 99.991% kept T QD LYS+ 33 - HA GLU- 29 7.00 +/- 1.31 1.852% * 0.2729% (0.28 10.00 0.02 0.02) = 0.005% T QD LYS+ 33 - HA GLN 32 6.86 +/- 1.15 1.470% * 0.2513% (0.26 10.00 0.02 12.17) = 0.004% HD2 LYS+ 74 - HA LYS+ 33 18.24 +/- 0.69 0.006% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 33 21.41 +/- 0.59 0.002% * 0.0848% (0.87 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLU- 29 16.64 +/- 0.40 0.010% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 33 33.04 +/- 0.55 0.000% * 0.8765% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 33 25.13 +/- 0.82 0.001% * 0.0977% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLN 32 18.48 +/- 0.50 0.005% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA GLU- 29 20.54 +/- 0.69 0.003% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLN 32 32.03 +/- 0.61 0.000% * 0.2254% (0.23 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLU- 29 32.61 +/- 0.52 0.000% * 0.2447% (0.25 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA GLN 32 21.89 +/- 0.69 0.002% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLN 32 26.65 +/- 0.80 0.001% * 0.0251% (0.26 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLU- 29 28.83 +/- 0.75 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LYS+ 33 31.68 +/- 0.98 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLU- 29 29.81 +/- 0.94 0.000% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLN 32 31.79 +/- 0.91 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.19 A, kept. Peak 274 (2.92, 4.01, 59.34 ppm): 24 chemical-shift based assignments, quality = 0.775, support = 4.94, residual support = 119.4: * T QE LYS+ 33 - HA LYS+ 33 3.63 +/- 0.80 24.188% * 59.4280% (1.00 10.00 5.60 157.62) = 73.164% kept T HB2 ASN 35 - HA GLN 32 2.84 +/- 0.17 61.413% * 5.2132% (0.09 10.00 2.22 6.87) = 16.295% kept T HB2 ASN 28 - HA GLU- 29 3.76 +/- 0.04 11.449% * 16.2631% (0.27 10.00 4.95 31.00) = 9.477% kept T HB2 ASN 35 - HA LYS+ 33 5.45 +/- 0.15 1.226% * 16.8300% (0.34 10.00 1.66 0.79) = 1.050% kept T QE LYS+ 33 - HA GLN 32 6.72 +/- 1.62 0.814% * 0.1528% (0.26 10.00 0.02 12.17) = 0.006% T QE LYS+ 33 - HA GLU- 29 7.09 +/- 1.80 0.466% * 0.1659% (0.28 10.00 0.02 0.02) = 0.004% T HB2 ASN 28 - HA GLN 32 7.01 +/- 0.20 0.277% * 0.1498% (0.25 10.00 0.02 0.02) = 0.002% T HB2 ASN 28 - HA LYS+ 33 10.16 +/- 0.29 0.030% * 0.5825% (0.98 10.00 0.02 0.02) = 0.001% T HB2 ASN 35 - HA GLU- 29 8.11 +/- 0.26 0.117% * 0.0566% (0.10 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 33 19.60 +/- 1.82 0.001% * 0.5330% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLU- 29 21.08 +/- 1.86 0.000% * 0.1488% (0.25 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLU- 29 16.46 +/- 0.54 0.002% * 0.0369% (0.06 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLN 32 21.89 +/- 1.77 0.000% * 0.1371% (0.23 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 33 21.16 +/- 0.68 0.000% * 0.1323% (0.22 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA LYS+ 33 14.12 +/- 1.37 0.005% * 0.0092% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 29 14.75 +/- 0.40 0.003% * 0.0114% (0.19 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 33 18.36 +/- 0.53 0.001% * 0.0408% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLN 32 14.96 +/- 0.61 0.003% * 0.0105% (0.18 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLN 32 20.06 +/- 0.63 0.001% * 0.0340% (0.06 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 29 19.52 +/- 0.62 0.001% * 0.0107% (0.18 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 33 24.67 +/- 0.73 0.000% * 0.0384% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLN 32 17.38 +/- 1.28 0.001% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLN 32 23.27 +/- 0.63 0.000% * 0.0099% (0.17 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 29 19.74 +/- 1.06 0.001% * 0.0026% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.31 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 = 6.36, residual support = 157.6: * O T HA LYS+ 33 - QB LYS+ 33 2.20 +/- 0.04 98.832% * 98.1731% (1.00 10.00 6.36 157.62) = 99.996% kept T HA GLU- 29 - QB LYS+ 33 5.99 +/- 0.74 0.305% * 0.9474% (0.97 10.00 0.02 0.02) = 0.003% T HA GLN 32 - QB LYS+ 33 5.35 +/- 0.21 0.483% * 0.2730% (0.28 10.00 0.02 12.17) = 0.001% HB2 SER 37 - QB LYS+ 33 6.09 +/- 0.77 0.356% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 70 - QB LYS+ 33 9.73 +/- 0.81 0.017% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 33 11.07 +/- 0.48 0.006% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QB LYS+ 33 18.34 +/- 0.87 0.000% * 0.0880% (0.90 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB LYS+ 33 24.86 +/- 0.52 0.000% * 0.1515% (0.15 10.00 0.02 0.02) = 0.000% HA GLN 116 - QB LYS+ 33 22.94 +/- 0.65 0.000% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% HA SER 48 - QB LYS+ 33 22.37 +/- 0.71 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 33 21.33 +/- 0.45 0.000% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.86, 1.86, 32.27 ppm): 1 diagonal assignment: * QB LYS+ 33 - QB LYS+ 33 (1.00) kept Peak 278 (1.38, 1.86, 32.27 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.19, residual support = 157.6: * O T HG3 LYS+ 33 - QB LYS+ 33 2.48 +/- 0.08 99.624% * 96.3761% (1.00 10.00 6.19 157.62) = 100.000% kept QB ALA 12 - QB LYS+ 33 9.59 +/- 2.63 0.254% * 0.0772% (0.80 1.00 0.02 0.02) = 0.000% T QB LEU 98 - QB LYS+ 33 10.01 +/- 0.46 0.024% * 0.5071% (0.53 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 33 8.59 +/- 0.75 0.069% * 0.0930% (0.97 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QB LYS+ 33 15.67 +/- 1.16 0.002% * 0.9117% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 33 17.07 +/- 0.98 0.001% * 0.9552% (0.99 10.00 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 33 11.83 +/- 0.53 0.009% * 0.0955% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QB LYS+ 33 18.82 +/- 0.48 0.001% * 0.7717% (0.80 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 33 12.72 +/- 0.35 0.006% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - QB LYS+ 33 12.57 +/- 0.83 0.007% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 33 15.54 +/- 0.46 0.002% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 33 14.80 +/- 0.65 0.002% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 33 21.60 +/- 1.75 0.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 33 21.06 +/- 0.58 0.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 33 27.51 +/- 0.66 0.000% * 0.0864% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 279 (1.63, 1.86, 32.27 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.06, residual support = 157.6: * O T QD LYS+ 33 - QB LYS+ 33 2.26 +/- 0.24 99.998% * 97.3258% (1.00 10.00 5.06 157.62) = 100.000% kept T HD2 LYS+ 74 - QB LYS+ 33 14.45 +/- 0.68 0.002% * 0.5510% (0.57 10.00 0.02 0.02) = 0.000% T HB3 LEU 123 - QB LYS+ 33 21.71 +/- 0.92 0.000% * 0.9733% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 57 - QB LYS+ 33 17.57 +/- 0.55 0.001% * 0.0844% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 33 28.49 +/- 0.56 0.000% * 0.8728% (0.90 10.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - QB LYS+ 33 26.45 +/- 0.93 0.000% * 0.1926% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 280 (2.92, 1.86, 32.27 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 157.6: * T QE LYS+ 33 - QB LYS+ 33 2.71 +/- 0.63 98.437% * 98.6189% (1.00 10.00 5.63 157.62) = 99.999% kept HB2 ASN 35 - QB LYS+ 33 6.12 +/- 0.11 1.336% * 0.0336% (0.34 1.00 0.02 0.79) = 0.000% HB2 ASN 28 - QB LYS+ 33 8.68 +/- 0.62 0.183% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QB LYS+ 33 15.87 +/- 1.62 0.005% * 0.8844% (0.90 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 33 17.16 +/- 0.68 0.003% * 0.2196% (0.22 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QB LYS+ 33 12.11 +/- 1.40 0.030% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 33 15.90 +/- 0.47 0.005% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 33 20.35 +/- 0.80 0.001% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 5.43 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 = 0.991, support = 6.11, residual support = 156.2: * O T HA LYS+ 33 - HG3 LYS+ 33 3.10 +/- 0.23 87.074% * 74.2013% (1.00 10.00 6.16 157.62) = 99.075% kept T HA GLN 32 - HG3 LYS+ 33 6.29 +/- 0.87 2.824% * 20.6307% (0.28 10.00 4.13 12.17) = 0.893% T HA GLU- 29 - HG3 LYS+ 33 7.50 +/- 1.74 2.657% * 0.7161% (0.97 10.00 0.02 0.02) = 0.029% HB2 SER 37 - HG3 LYS+ 33 5.98 +/- 2.06 6.765% * 0.0165% (0.22 1.00 0.02 0.02) = 0.002% HA VAL 18 - HG3 LYS+ 65 7.92 +/- 1.09 0.438% * 0.0606% (0.82 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 33 10.13 +/- 1.45 0.085% * 0.0644% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 33 12.35 +/- 0.60 0.025% * 0.0702% (0.95 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 102 16.62 +/- 1.44 0.004% * 0.3686% (0.50 10.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 65 12.62 +/- 0.78 0.022% * 0.0556% (0.75 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 102 14.90 +/- 1.52 0.009% * 0.1025% (0.14 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 65 21.08 +/- 1.02 0.001% * 0.6408% (0.86 10.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 65 14.37 +/- 1.01 0.011% * 0.0556% (0.75 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 106 13.26 +/- 0.32 0.015% * 0.0409% (0.55 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 102 19.44 +/- 1.30 0.002% * 0.3557% (0.48 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 106 21.50 +/- 0.51 0.001% * 0.4715% (0.64 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 65 22.88 +/- 0.99 0.001% * 0.6184% (0.83 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 106 22.03 +/- 0.52 0.001% * 0.4550% (0.61 10.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 12.71 +/- 0.76 0.023% * 0.0146% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 102 14.90 +/- 0.79 0.008% * 0.0320% (0.43 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 106 16.11 +/- 0.40 0.005% * 0.0409% (0.55 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 19.91 +/- 0.57 0.001% * 0.1311% (0.18 10.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 19.40 +/- 0.43 0.002% * 0.0728% (0.10 10.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 106 17.92 +/- 0.34 0.003% * 0.0446% (0.60 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 23.52 +/- 0.97 0.001% * 0.1782% (0.24 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 33 21.01 +/- 1.68 0.001% * 0.0665% (0.90 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 102 15.06 +/- 1.53 0.008% * 0.0082% (0.11 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 106 20.31 +/- 0.45 0.001% * 0.0423% (0.57 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 20.36 +/- 1.40 0.001% * 0.0337% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 102 20.99 +/- 0.91 0.001% * 0.0349% (0.47 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 102 21.66 +/- 1.01 0.001% * 0.0320% (0.43 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 65 19.02 +/- 1.20 0.002% * 0.0143% (0.19 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 33 25.17 +/- 0.91 0.000% * 0.0644% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 19.54 +/- 1.40 0.002% * 0.0114% (0.15 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 102 23.45 +/- 1.30 0.001% * 0.0331% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 19.80 +/- 1.30 0.002% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 25.36 +/- 1.30 0.000% * 0.0390% (0.53 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 23.04 +/- 0.38 0.001% * 0.0248% (0.33 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 106 20.47 +/- 0.86 0.001% * 0.0105% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 23.96 +/- 0.87 0.000% * 0.0229% (0.31 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 65 28.26 +/- 1.15 0.000% * 0.0575% (0.77 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 27.09 +/- 0.84 0.000% * 0.0198% (0.27 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 27.88 +/- 0.82 0.000% * 0.0114% (0.15 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 30.68 +/- 1.07 0.000% * 0.0194% (0.26 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 29.18 +/- 0.97 0.000% * 0.0057% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.835, support = 6.09, residual support = 148.0: * O T QB LYS+ 33 - HG3 LYS+ 33 2.48 +/- 0.08 45.381% * 60.0127% (1.00 10.00 6.19 157.62) = 58.753% kept O T QB LYS+ 106 - HG3 LYS+ 106 2.42 +/- 0.05 53.000% * 36.0742% (0.60 10.00 5.94 134.23) = 41.246% kept HB3 ASP- 105 - HG3 LYS+ 106 5.17 +/- 0.24 0.589% * 0.0374% (0.62 1.00 0.02 19.74) = 0.000% HB ILE 103 - HG3 LYS+ 106 5.48 +/- 0.30 0.410% * 0.0361% (0.60 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 102 6.73 +/- 0.90 0.339% * 0.0282% (0.47 1.00 0.02 22.52) = 0.000% HB3 GLN 30 - HG3 LYS+ 33 6.66 +/- 1.09 0.216% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 102 11.65 +/- 0.95 0.005% * 0.2820% (0.47 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 65 10.49 +/- 1.33 0.011% * 0.0478% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 33 10.64 +/- 1.40 0.010% * 0.0247% (0.41 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 102 9.50 +/- 1.66 0.020% * 0.0123% (0.20 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 102 15.67 +/- 1.16 0.001% * 0.2981% (0.50 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 65 17.07 +/- 0.98 0.000% * 0.5182% (0.86 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 33 17.99 +/- 0.73 0.000% * 0.5677% (0.95 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 65 18.05 +/- 0.70 0.000% * 0.4902% (0.82 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 102 12.08 +/- 1.12 0.005% * 0.0292% (0.49 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 106 18.82 +/- 0.48 0.000% * 0.3814% (0.64 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 33 16.52 +/- 1.65 0.001% * 0.0554% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 13.06 +/- 1.10 0.002% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 65 16.79 +/- 1.41 0.001% * 0.0500% (0.83 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 106 15.85 +/- 0.76 0.001% * 0.0378% (0.63 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 65 15.39 +/- 1.14 0.001% * 0.0293% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 106 14.72 +/- 0.64 0.001% * 0.0216% (0.36 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 33 17.90 +/- 0.89 0.000% * 0.0568% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 65 17.98 +/- 0.71 0.000% * 0.0508% (0.85 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 33 19.83 +/- 1.12 0.000% * 0.0588% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 106 18.24 +/- 0.55 0.000% * 0.0368% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 15.43 +/- 0.60 0.001% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 33 21.09 +/- 1.30 0.000% * 0.0579% (0.97 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 106 14.79 +/- 0.67 0.001% * 0.0059% (0.10 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 106 17.73 +/- 0.75 0.000% * 0.0157% (0.26 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 106 20.96 +/- 1.98 0.000% * 0.0352% (0.59 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 65 17.56 +/- 0.99 0.000% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 102 21.08 +/- 1.74 0.000% * 0.0275% (0.46 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 106 21.83 +/- 0.84 0.000% * 0.0368% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 106 17.62 +/- 0.53 0.000% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 102 17.19 +/- 1.21 0.000% * 0.0074% (0.12 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 65 23.29 +/- 0.78 0.000% * 0.0490% (0.82 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 33 24.92 +/- 1.46 0.000% * 0.0595% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 18.38 +/- 0.53 0.000% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 65 24.49 +/- 0.95 0.000% * 0.0500% (0.83 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 102 23.03 +/- 1.16 0.000% * 0.0288% (0.48 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 102 23.47 +/- 1.32 0.000% * 0.0295% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 20.83 +/- 1.34 0.000% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 65 26.00 +/- 0.90 0.000% * 0.0514% (0.86 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 65 22.80 +/- 0.80 0.000% * 0.0213% (0.36 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 33 25.11 +/- 0.79 0.000% * 0.0340% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 20.24 +/- 1.11 0.000% * 0.0074% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 22.99 +/- 1.26 0.000% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 33 28.61 +/- 1.24 0.000% * 0.0579% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 102 24.71 +/- 1.13 0.000% * 0.0169% (0.28 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 65 23.12 +/- 1.26 0.000% * 0.0080% (0.13 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 102 31.27 +/- 1.09 0.000% * 0.0288% (0.48 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 29.72 +/- 0.73 0.000% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 33 27.47 +/- 0.78 0.000% * 0.0093% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 102 25.04 +/- 1.33 0.000% * 0.0046% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 28.97 +/- 1.06 0.000% * 0.0074% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 290 (1.38, 1.38, 25.23 ppm): 4 diagonal assignments: * HG3 LYS+ 33 - HG3 LYS+ 33 (1.00) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.86) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.51) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.47) kept Peak 291 (1.63, 1.38, 25.23 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.55, residual support = 157.6: * O T QD LYS+ 33 - HG3 LYS+ 33 2.40 +/- 0.17 99.930% * 94.8130% (1.00 10.00 4.55 157.62) = 100.000% kept QB ALA 57 - HG3 LYS+ 65 9.22 +/- 1.07 0.040% * 0.0710% (0.75 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 106 13.84 +/- 0.55 0.003% * 0.5403% (0.57 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 65 16.55 +/- 1.83 0.001% * 0.8188% (0.86 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 65 11.47 +/- 1.46 0.015% * 0.0464% (0.49 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 102 16.92 +/- 1.26 0.001% * 0.4710% (0.50 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 106 19.92 +/- 0.94 0.000% * 0.6025% (0.64 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 65 14.67 +/- 0.90 0.002% * 0.0819% (0.86 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 65 23.71 +/- 1.14 0.000% * 0.7343% (0.77 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 106 15.81 +/- 0.60 0.001% * 0.0523% (0.55 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 106 16.32 +/- 0.84 0.001% * 0.0602% (0.64 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 33 16.21 +/- 0.77 0.001% * 0.0537% (0.57 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 106 16.01 +/- 0.81 0.001% * 0.0341% (0.36 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 102 24.99 +/- 1.31 0.000% * 0.4224% (0.45 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 33 19.63 +/- 0.71 0.000% * 0.0822% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 33 31.57 +/- 0.77 0.000% * 0.8503% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 102 20.10 +/- 0.94 0.000% * 0.0471% (0.50 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 65 17.33 +/- 1.75 0.001% * 0.0162% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 33 23.57 +/- 1.58 0.000% * 0.0948% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 102 22.70 +/- 0.99 0.000% * 0.0409% (0.43 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 102 21.93 +/- 1.17 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 106 22.56 +/- 0.93 0.000% * 0.0119% (0.13 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 33 29.61 +/- 1.24 0.000% * 0.0188% (0.20 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 102 32.11 +/- 1.24 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.08 A, kept. Peak 292 (2.92, 1.38, 25.23 ppm): 32 chemical-shift based assignments, quality = 0.908, support = 4.89, residual support = 158.6: * O T QE LYS+ 33 - HG3 LYS+ 33 2.64 +/- 0.58 52.589% * 54.6859% (1.00 10.00 5.31 157.62) = 58.998% kept O T QE LYS+ 65 - HG3 LYS+ 65 2.71 +/- 0.58 47.191% * 42.3520% (0.77 10.00 4.28 160.02) = 41.002% kept HB2 ASN 35 - HG3 LYS+ 33 6.78 +/- 0.18 0.166% * 0.0187% (0.34 1.00 0.02 0.79) = 0.000% HB2 ASN 28 - HG3 LYS+ 33 10.39 +/- 1.61 0.022% * 0.0536% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 17.62 +/- 2.04 0.001% * 0.4904% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 16.71 +/- 2.08 0.001% * 0.4722% (0.86 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 16.65 +/- 1.41 0.001% * 0.2717% (0.50 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 19.74 +/- 1.04 0.000% * 0.3475% (0.64 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 12.68 +/- 0.52 0.004% * 0.0239% (0.44 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 33 12.75 +/- 1.88 0.010% * 0.0084% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 20.42 +/- 0.76 0.000% * 0.3116% (0.57 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 12.22 +/- 1.55 0.006% * 0.0093% (0.17 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 33 19.65 +/- 1.34 0.000% * 0.1217% (0.22 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 65 19.51 +/- 1.15 0.000% * 0.1051% (0.19 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 24.21 +/- 1.28 0.000% * 0.2436% (0.45 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 16.07 +/- 1.36 0.001% * 0.0187% (0.34 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 17.96 +/- 1.05 0.001% * 0.0376% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 65 13.55 +/- 1.13 0.003% * 0.0073% (0.13 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 106 20.42 +/- 0.32 0.000% * 0.0774% (0.14 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 18.86 +/- 1.35 0.000% * 0.0266% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 20.63 +/- 0.66 0.000% * 0.0341% (0.62 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 17.91 +/- 0.58 0.001% * 0.0119% (0.22 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.24 +/- 0.97 0.000% * 0.0463% (0.85 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 23.26 +/- 1.12 0.000% * 0.0354% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 22.50 +/- 1.14 0.000% * 0.0305% (0.56 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 102 26.08 +/- 0.97 0.000% * 0.0605% (0.11 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 22.56 +/- 0.65 0.000% * 0.0225% (0.41 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 102 17.92 +/- 0.91 0.001% * 0.0042% (0.08 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 24.80 +/- 0.97 0.000% * 0.0324% (0.59 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 22.90 +/- 0.99 0.000% * 0.0161% (0.29 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 106 20.05 +/- 0.78 0.000% * 0.0054% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 28.89 +/- 1.09 0.000% * 0.0176% (0.32 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 293 (4.01, 1.63, 29.57 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 4.94, residual support = 157.6: * T HA LYS+ 33 - QD LYS+ 33 3.40 +/- 0.67 88.529% * 96.0049% (1.00 10.00 4.94 157.62) = 99.974% kept T HA GLU- 29 - QD LYS+ 33 7.00 +/- 1.31 1.721% * 0.9265% (0.97 10.00 0.02 0.02) = 0.019% T HA GLN 32 - QD LYS+ 33 6.86 +/- 1.15 1.339% * 0.2669% (0.28 10.00 0.02 12.17) = 0.004% HB2 SER 37 - QD LYS+ 33 6.30 +/- 1.14 7.653% * 0.0214% (0.22 1.00 0.02 0.02) = 0.002% HA VAL 70 - QD LYS+ 33 9.73 +/- 1.56 0.451% * 0.0833% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - QD LYS+ 33 10.89 +/- 1.38 0.183% * 0.0908% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 116 - HD3 LYS+ 111 11.43 +/- 0.31 0.086% * 0.0746% (0.78 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QD LYS+ 33 19.53 +/- 0.98 0.003% * 0.0861% (0.90 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 14.73 +/- 0.57 0.019% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 18.00 +/- 0.75 0.006% * 0.0266% (0.28 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HD3 LYS+ 111 32.61 +/- 0.52 0.000% * 0.8303% (0.86 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HD3 LYS+ 111 33.04 +/- 0.55 0.000% * 0.8603% (0.90 10.00 0.02 0.02) = 0.000% HA GLN 116 - QD LYS+ 33 23.27 +/- 1.33 0.001% * 0.0833% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - HD3 LYS+ 111 23.74 +/- 0.39 0.001% * 0.0814% (0.85 1.00 0.02 0.02) = 0.000% HA SER 48 - QD LYS+ 33 22.73 +/- 0.96 0.002% * 0.0505% (0.53 1.00 0.02 0.02) = 0.000% HA SER 48 - HD3 LYS+ 111 22.21 +/- 0.36 0.002% * 0.0453% (0.47 1.00 0.02 0.02) = 0.000% HA VAL 70 - HD3 LYS+ 111 25.50 +/- 0.44 0.001% * 0.0746% (0.78 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 32.03 +/- 0.61 0.000% * 0.2392% (0.25 10.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 33 22.60 +/- 0.59 0.001% * 0.0296% (0.31 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HD3 LYS+ 111 27.02 +/- 0.69 0.001% * 0.0772% (0.80 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 33 25.34 +/- 0.97 0.001% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HD3 LYS+ 111 31.87 +/- 0.85 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 294 (1.86, 1.63, 29.57 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 5.06, residual support = 157.6: * O T QB LYS+ 33 - QD LYS+ 33 2.26 +/- 0.24 99.759% * 94.1852% (1.00 10.00 5.06 157.62) = 100.000% kept HB3 GLN 30 - QD LYS+ 33 6.69 +/- 0.49 0.189% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - QD LYS+ 33 14.84 +/- 1.89 0.002% * 0.8694% (0.92 10.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HD3 LYS+ 111 16.31 +/- 1.66 0.001% * 0.8145% (0.86 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 LYS+ 111 11.38 +/- 0.41 0.007% * 0.0798% (0.85 1.00 0.02 0.02) = 0.000% HB ILE 56 - HD3 LYS+ 111 10.61 +/- 0.49 0.011% * 0.0478% (0.51 1.00 0.02 2.27) = 0.000% HB3 LYS+ 38 - QD LYS+ 33 11.03 +/- 0.60 0.009% * 0.0387% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD3 LYS+ 111 11.19 +/- 0.69 0.009% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 LYS+ 111 14.44 +/- 0.67 0.002% * 0.0827% (0.88 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HD3 LYS+ 111 17.84 +/- 0.85 0.001% * 0.2105% (0.22 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HD3 LYS+ 111 11.53 +/- 0.83 0.007% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 LYS+ 111 18.24 +/- 1.89 0.001% * 0.0837% (0.89 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 33 17.31 +/- 0.87 0.001% * 0.0891% (0.95 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - QD LYS+ 33 25.73 +/- 1.44 0.000% * 0.9090% (0.97 10.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 33 17.68 +/- 0.80 0.001% * 0.0891% (0.95 1.00 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 33 21.24 +/- 1.44 0.000% * 0.2349% (0.25 10.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 LYS+ 111 27.32 +/- 1.64 0.000% * 0.7791% (0.83 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 33 19.04 +/- 1.27 0.000% * 0.0923% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 33 19.42 +/- 0.71 0.000% * 0.0909% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD3 LYS+ 111 19.24 +/- 0.58 0.000% * 0.0798% (0.85 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HD3 LYS+ 111 28.49 +/- 0.56 0.000% * 0.8440% (0.90 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 LYS+ 111 21.81 +/- 0.80 0.000% * 0.0815% (0.86 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 33 23.18 +/- 1.18 0.000% * 0.0934% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 33 23.03 +/- 1.07 0.000% * 0.0533% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 33 27.13 +/- 1.06 0.000% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 33 25.41 +/- 0.83 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 LYS+ 111 27.40 +/- 0.52 0.000% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 LYS+ 111 30.55 +/- 0.69 0.000% * 0.0347% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 3.91 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 = 157.6: * O T HG3 LYS+ 33 - QD LYS+ 33 2.40 +/- 0.17 99.283% * 93.1714% (1.00 10.00 4.55 157.62) = 99.999% kept QB ALA 12 - QD LYS+ 33 8.50 +/- 2.46 0.497% * 0.0746% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HD3 LYS+ 111 7.47 +/- 0.35 0.123% * 0.0749% (0.80 1.00 0.02 26.94) = 0.000% HB3 LEU 73 - QD LYS+ 33 9.39 +/- 1.26 0.046% * 0.0899% (0.97 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD3 LYS+ 111 13.84 +/- 0.55 0.003% * 0.6686% (0.72 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 33 16.55 +/- 1.83 0.001% * 0.9235% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 33 16.92 +/- 1.26 0.001% * 0.8814% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 33 12.35 +/- 1.28 0.007% * 0.0923% (0.99 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HD3 LYS+ 111 14.24 +/- 1.39 0.003% * 0.2082% (0.22 10.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 33 11.17 +/- 0.78 0.012% * 0.0490% (0.53 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 33 19.92 +/- 0.94 0.000% * 0.7461% (0.80 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 11.23 +/- 0.35 0.010% * 0.0208% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 33 13.01 +/- 0.91 0.005% * 0.0259% (0.28 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD3 LYS+ 111 23.71 +/- 1.14 0.000% * 0.8275% (0.89 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD3 LYS+ 111 24.99 +/- 1.31 0.000% * 0.7898% (0.85 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 13.90 +/- 1.15 0.003% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 42 - HD3 LYS+ 111 19.45 +/- 0.40 0.000% * 0.0828% (0.89 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 16.46 +/- 0.54 0.001% * 0.0207% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 33 15.84 +/- 0.85 0.001% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 16.59 +/- 0.58 0.001% * 0.0186% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD3 LYS+ 111 31.57 +/- 0.77 0.000% * 0.8349% (0.90 10.00 0.02 0.02) = 0.000% QB LEU 98 - HD3 LYS+ 111 19.56 +/- 0.36 0.000% * 0.0439% (0.47 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HD3 LYS+ 111 23.57 +/- 1.03 0.000% * 0.0806% (0.86 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 21.69 +/- 1.07 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD LYS+ 33 22.27 +/- 2.04 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 19.82 +/- 0.72 0.000% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 33 27.91 +/- 1.21 0.000% * 0.0836% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 LYS+ 111 22.63 +/- 0.48 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD3 LYS+ 111 32.22 +/- 1.69 0.000% * 0.0669% (0.72 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 LYS+ 111 24.54 +/- 0.90 0.000% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.08 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 = 4.31, residual support = 157.6: * O T QE LYS+ 33 - QD LYS+ 33 2.12 +/- 0.02 99.923% * 96.5704% (1.00 10.00 4.31 157.62) = 100.000% kept HB2 ASN 35 - QD LYS+ 33 7.69 +/- 0.69 0.056% * 0.0329% (0.34 1.00 0.02 0.79) = 0.000% HB2 ASN 28 - QD LYS+ 33 9.96 +/- 1.13 0.013% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 33 15.37 +/- 2.31 0.001% * 0.8661% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QD LYS+ 33 11.70 +/- 1.87 0.006% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 33 17.72 +/- 0.88 0.000% * 0.2150% (0.22 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 22.19 +/- 1.10 0.000% * 0.7761% (0.80 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 33 17.31 +/- 0.70 0.000% * 0.0663% (0.69 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 29.14 +/- 1.22 0.000% * 0.8654% (0.90 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD3 LYS+ 111 23.65 +/- 0.56 0.000% * 0.1927% (0.20 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 33 20.95 +/- 0.84 0.000% * 0.0625% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 21.80 +/- 0.60 0.000% * 0.0594% (0.62 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 24.31 +/- 1.05 0.000% * 0.0560% (0.58 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 31.10 +/- 0.64 0.000% * 0.0848% (0.88 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 30.49 +/- 0.62 0.000% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HD3 LYS+ 111 28.72 +/- 0.58 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 299 (4.01, 2.92, 42.01 ppm): 33 chemical-shift based assignments, quality = 0.991, support = 5.55, residual support = 156.2: * T HA LYS+ 33 - QE LYS+ 33 3.63 +/- 0.80 67.987% * 76.3050% (1.00 10.00 5.60 157.62) = 99.073% kept T HA GLN 32 - QE LYS+ 33 6.72 +/- 1.62 2.180% * 21.2156% (0.28 10.00 3.27 12.17) = 0.883% T HA GLU- 29 - QE LYS+ 33 7.09 +/- 1.80 2.373% * 0.7364% (0.97 10.00 0.02 0.02) = 0.033% HB2 SER 37 - QE LYS+ 33 6.19 +/- 1.90 21.074% * 0.0170% (0.22 1.00 0.02 0.02) = 0.007% HA VAL 18 - QE LYS+ 65 7.90 +/- 1.74 2.043% * 0.0371% (0.49 1.00 0.02 0.02) = 0.001% HA VAL 70 - QE LYS+ 33 9.68 +/- 1.87 0.505% * 0.0662% (0.87 1.00 0.02 0.02) = 0.001% HA SER 48 - HB2 ASP- 76 6.70 +/- 0.87 3.223% * 0.0060% (0.08 1.00 0.02 0.02) = 0.000% HA VAL 18 - QE LYS+ 33 11.08 +/- 1.69 0.240% * 0.0722% (0.95 1.00 0.02 0.02) = 0.000% HA VAL 70 - QE LYS+ 65 12.51 +/- 1.31 0.071% * 0.0340% (0.45 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - QE LYS+ 65 19.60 +/- 1.82 0.004% * 0.3923% (0.51 10.00 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 65 14.02 +/- 1.28 0.040% * 0.0340% (0.45 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 ASP- 76 16.46 +/- 0.54 0.011% * 0.1098% (0.14 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - QE LYS+ 65 21.08 +/- 1.86 0.003% * 0.3786% (0.50 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASP- 76 11.51 +/- 0.48 0.092% * 0.0102% (0.13 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASP- 76 13.90 +/- 0.69 0.029% * 0.0108% (0.14 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 33 19.49 +/- 1.70 0.004% * 0.0684% (0.90 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 ASP- 76 21.16 +/- 0.68 0.002% * 0.1138% (0.15 10.00 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 21.89 +/- 1.77 0.002% * 0.1091% (0.14 10.00 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 65 18.37 +/- 1.45 0.006% * 0.0206% (0.27 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASP- 76 12.36 +/- 0.77 0.063% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 33 23.21 +/- 1.57 0.002% * 0.0662% (0.87 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HB2 ASP- 76 20.06 +/- 0.63 0.003% * 0.0316% (0.04 10.00 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 33 22.86 +/- 1.23 0.002% * 0.0401% (0.53 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QE LYS+ 65 17.90 +/- 1.76 0.008% * 0.0087% (0.11 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASP- 76 15.11 +/- 0.55 0.019% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 22.48 +/- 1.00 0.002% * 0.0236% (0.31 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 18.16 +/- 0.93 0.007% * 0.0061% (0.08 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 65 25.96 +/- 1.59 0.001% * 0.0352% (0.46 1.00 0.02 0.02) = 0.000% HA VAL 70 - HB2 ASP- 76 21.44 +/- 0.44 0.002% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB2 ASP- 76 22.98 +/- 0.38 0.001% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 25.38 +/- 1.19 0.001% * 0.0118% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 25.21 +/- 1.11 0.001% * 0.0121% (0.16 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 ASP- 76 24.14 +/- 0.89 0.001% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.08 A, kept. Peak 300 (1.86, 2.92, 42.01 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 157.6: * T QB LYS+ 33 - QE LYS+ 33 2.71 +/- 0.63 98.897% * 97.9499% (1.00 10.00 5.63 157.62) = 100.000% kept HB3 GLN 30 - QE LYS+ 33 6.76 +/- 1.18 0.552% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 65 10.22 +/- 1.70 0.111% * 0.0465% (0.47 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 33 10.78 +/- 1.08 0.077% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 76 8.44 +/- 0.55 0.203% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QE LYS+ 65 15.87 +/- 1.62 0.005% * 0.5035% (0.51 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 33 14.83 +/- 2.25 0.013% * 0.0904% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 76 11.68 +/- 1.55 0.037% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HB2 ASP- 76 17.16 +/- 0.68 0.003% * 0.1461% (0.15 10.00 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 33 17.47 +/- 0.97 0.003% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 33 17.18 +/- 0.99 0.003% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 65 15.23 +/- 0.95 0.005% * 0.0486% (0.50 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 65 12.95 +/- 1.30 0.018% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 65 14.58 +/- 0.89 0.007% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 33 18.89 +/- 1.33 0.002% * 0.0960% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 65 17.32 +/- 0.68 0.003% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 65 17.53 +/- 0.84 0.002% * 0.0494% (0.50 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 33 19.42 +/- 1.26 0.001% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 76 15.03 +/- 1.26 0.006% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 ASP- 76 16.06 +/- 0.37 0.004% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 65 16.47 +/- 1.77 0.004% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 76 13.34 +/- 0.70 0.014% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 ASP- 76 15.10 +/- 0.51 0.006% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 33 23.12 +/- 1.77 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 65 22.46 +/- 1.21 0.001% * 0.0486% (0.50 1.00 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 65 22.19 +/- 0.91 0.001% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 33 21.17 +/- 1.90 0.001% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 33 23.02 +/- 1.19 0.000% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ASP- 76 14.10 +/- 1.05 0.010% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 65 24.07 +/- 1.38 0.000% * 0.0499% (0.51 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 33 25.81 +/- 1.73 0.000% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 15.83 +/- 0.73 0.005% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 65 19.21 +/- 0.98 0.001% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 65 21.51 +/- 1.34 0.001% * 0.0207% (0.21 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 ASP- 76 21.42 +/- 0.43 0.001% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 ASP- 76 21.87 +/- 0.51 0.001% * 0.0143% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 65 21.48 +/- 1.05 0.001% * 0.0078% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 33 27.14 +/- 1.23 0.000% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 33 25.36 +/- 0.87 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 76 25.93 +/- 0.56 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 76 26.52 +/- 0.60 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 26.01 +/- 0.66 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.67 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 = 0.847, support = 4.99, residual support = 158.4: * O T HG3 LYS+ 33 - QE LYS+ 33 2.64 +/- 0.58 51.676% * 63.8684% (1.00 10.00 5.31 157.62) = 68.904% kept O T HG3 LYS+ 65 - QE LYS+ 65 2.71 +/- 0.58 45.768% * 32.5421% (0.51 10.00 4.28 160.02) = 31.094% kept QB ALA 12 - QE LYS+ 33 8.69 +/- 3.11 2.047% * 0.0511% (0.80 1.00 0.02 0.02) = 0.002% HB3 LEU 73 - QE LYS+ 33 9.41 +/- 1.42 0.055% * 0.0616% (0.97 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 33 16.71 +/- 2.08 0.001% * 0.6330% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 33 16.65 +/- 1.41 0.001% * 0.6042% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 33 12.32 +/- 1.45 0.006% * 0.0633% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 65 17.62 +/- 2.04 0.001% * 0.3283% (0.51 10.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 33 11.00 +/- 0.89 0.009% * 0.0336% (0.53 1.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 65 11.70 +/- 1.05 0.009% * 0.0325% (0.51 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HB2 ASP- 76 7.21 +/- 0.84 0.197% * 0.0015% (0.02 1.00 0.02 1.21) = 0.000% QB ALA 84 - HB2 ASP- 76 7.33 +/- 0.39 0.120% * 0.0021% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB2 ASP- 76 7.97 +/- 0.63 0.062% * 0.0026% (0.04 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 33 19.74 +/- 1.04 0.000% * 0.5114% (0.80 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 65 13.74 +/- 1.84 0.004% * 0.0317% (0.50 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 65 11.49 +/- 1.75 0.010% * 0.0091% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 33 13.16 +/- 1.36 0.005% * 0.0178% (0.28 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HB2 ASP- 76 11.25 +/- 0.47 0.008% * 0.0092% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 65 14.00 +/- 1.65 0.003% * 0.0263% (0.41 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 65 20.42 +/- 0.76 0.000% * 0.2629% (0.41 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HB2 ASP- 76 19.65 +/- 1.34 0.000% * 0.0953% (0.15 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 65 24.21 +/- 1.28 0.000% * 0.3106% (0.49 10.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 65 17.32 +/- 1.42 0.001% * 0.0294% (0.46 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB2 ASP- 76 19.51 +/- 1.15 0.000% * 0.0944% (0.15 10.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 33 13.74 +/- 1.18 0.002% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB2 ASP- 76 20.42 +/- 0.32 0.000% * 0.0763% (0.12 10.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 65 16.68 +/- 1.10 0.001% * 0.0173% (0.27 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 33 16.43 +/- 0.96 0.001% * 0.0142% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 33 15.84 +/- 1.40 0.001% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB2 ASP- 76 12.78 +/- 0.66 0.004% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 65 15.79 +/- 0.80 0.001% * 0.0082% (0.13 1.00 0.02 0.02) = 0.000% HB VAL 42 - HB2 ASP- 76 16.24 +/- 0.45 0.001% * 0.0094% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 ASP- 76 26.08 +/- 0.97 0.000% * 0.0901% (0.14 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 65 18.94 +/- 1.35 0.000% * 0.0082% (0.13 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 65 18.36 +/- 1.00 0.000% * 0.0073% (0.11 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB2 ASP- 76 17.09 +/- 0.39 0.001% * 0.0050% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 33 21.68 +/- 1.25 0.000% * 0.0159% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB2 ASP- 76 20.77 +/- 2.29 0.000% * 0.0076% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 65 18.49 +/- 1.17 0.000% * 0.0051% (0.08 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 33 27.88 +/- 1.39 0.000% * 0.0573% (0.90 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 33 22.09 +/- 2.10 0.000% * 0.0159% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 65 20.95 +/- 1.90 0.000% * 0.0051% (0.08 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 76 22.72 +/- 0.61 0.000% * 0.0085% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 76 17.78 +/- 0.48 0.000% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 ASP- 76 25.85 +/- 1.40 0.000% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 303 (1.63, 2.92, 42.01 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 157.6: * O T QD LYS+ 33 - QE LYS+ 33 2.12 +/- 0.02 99.926% * 97.4730% (1.00 10.00 4.31 157.62) = 100.000% kept QB ALA 57 - QE LYS+ 65 8.57 +/- 0.79 0.028% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 65 15.37 +/- 2.31 0.001% * 0.5011% (0.51 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 ASP- 76 8.80 +/- 1.05 0.028% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 11.00 +/- 1.40 0.008% * 0.0284% (0.29 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 65 14.34 +/- 1.06 0.001% * 0.0501% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 57 - HB2 ASP- 76 11.33 +/- 0.69 0.005% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 14.82 +/- 1.48 0.001% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 ASP- 76 17.72 +/- 0.88 0.000% * 0.1454% (0.15 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 22.19 +/- 1.10 0.000% * 0.4494% (0.46 10.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 17.74 +/- 1.22 0.000% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 29.14 +/- 1.22 0.000% * 0.8742% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 33 21.70 +/- 1.98 0.000% * 0.0975% (1.00 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 ASP- 76 23.65 +/- 0.56 0.000% * 0.1304% (0.13 10.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 65 15.68 +/- 1.13 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 ASP- 76 16.10 +/- 1.06 0.001% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 33 26.70 +/- 1.45 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 ASP- 76 27.96 +/- 0.59 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 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 = 26.0: * O T QB ALA 34 - HA ALA 34 2.13 +/- 0.02 98.794% * 99.3382% (0.80 10.00 1.93 26.04) = 100.000% kept QG2 THR 39 - HA ALA 34 4.94 +/- 0.60 1.121% * 0.0319% (0.25 1.00 0.02 3.98) = 0.000% HG3 LYS+ 38 - HA ALA 34 7.08 +/- 0.36 0.079% * 0.0603% (0.47 1.00 0.02 0.02) = 0.000% T QB ALA 34 - HA ALA 124 16.23 +/- 1.14 0.001% * 0.2360% (0.18 10.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 34 16.53 +/- 0.33 0.000% * 0.1136% (0.89 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ALA 124 11.73 +/- 1.17 0.004% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 34 17.86 +/- 0.52 0.000% * 0.0832% (0.65 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 34 17.69 +/- 0.49 0.000% * 0.0255% (0.20 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 124 18.00 +/- 0.79 0.000% * 0.0191% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 34 21.95 +/- 0.71 0.000% * 0.0319% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 124 20.42 +/- 1.13 0.000% * 0.0138% (0.11 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 124 28.79 +/- 0.98 0.000% * 0.0261% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 124 23.42 +/- 0.81 0.000% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 124 25.34 +/- 1.10 0.000% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.68 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 = 26.0: * O T HA ALA 34 - QB ALA 34 2.13 +/- 0.02 99.390% * 98.7827% (0.80 10.00 1.93 26.04) = 100.000% kept HA1 GLY 101 - QB ALA 34 6.00 +/- 1.21 0.380% * 0.0828% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QB ALA 34 6.69 +/- 0.26 0.109% * 0.1130% (0.89 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 34 6.67 +/- 0.03 0.107% * 0.0176% (0.14 1.00 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 34 16.23 +/- 1.14 0.001% * 0.6912% (0.54 10.00 0.02 0.02) = 0.000% HA THR 26 - QB ALA 34 9.57 +/- 0.32 0.013% * 0.0284% (0.22 1.00 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 34 16.22 +/- 0.40 0.001% * 0.1117% (0.88 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 34 16.30 +/- 0.49 0.001% * 0.0254% (0.20 1.00 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 34 19.21 +/- 0.40 0.000% * 0.0645% (0.51 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 34 20.37 +/- 0.64 0.000% * 0.0828% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.80 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 = 4.01, residual support = 54.1: * O T HB2 ASN 35 - HA ASN 35 2.76 +/- 0.05 99.036% * 98.4270% (1.00 10.00 4.01 54.09) = 100.000% kept T HB2 ASN 35 - HA LEU 40 9.70 +/- 0.45 0.055% * 0.3690% (0.37 10.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA ASN 35 11.59 +/- 0.27 0.018% * 0.4413% (0.45 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASN 35 8.05 +/- 0.73 0.197% * 0.0336% (0.34 1.00 0.02 0.79) = 0.000% QE LYS+ 33 - HA GLU- 15 8.51 +/- 2.39 0.529% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 15 9.72 +/- 1.51 0.086% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% T HB2 ASN 35 - HA GLU- 15 15.94 +/- 1.74 0.003% * 0.1825% (0.19 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA LEU 40 10.74 +/- 1.27 0.038% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LEU 40 16.18 +/- 0.64 0.003% * 0.1654% (0.17 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA ASN 35 15.90 +/- 0.59 0.003% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA GLU- 15 17.74 +/- 1.16 0.002% * 0.0818% (0.08 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LEU 40 16.49 +/- 0.44 0.002% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA LEU 40 13.98 +/- 0.69 0.006% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA LEU 40 16.49 +/- 1.12 0.002% * 0.0224% (0.23 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA LEU 40 13.47 +/- 0.89 0.008% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 35 20.93 +/- 1.66 0.001% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA GLU- 15 13.86 +/- 0.64 0.007% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA ASN 35 17.18 +/- 1.02 0.002% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA ASN 35 19.11 +/- 0.94 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 15 22.81 +/- 0.97 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA GLU- 15 22.08 +/- 0.88 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 312 (2.95, 2.95, 38.12 ppm): 2 diagonal assignments: * HB2 ASN 35 - HB2 ASN 35 (1.00) kept HB2 ASN 28 - HB2 ASN 28 (0.14) kept Peak 313 (4.10, 4.10, 58.69 ppm): 1 diagonal assignment: * HA GLU- 36 - HA GLU- 36 (1.00) kept Peak 314 (2.15, 4.10, 58.69 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.86, residual support = 82.9: * O T QB GLU- 36 - HA GLU- 36 2.33 +/- 0.19 99.982% * 98.9106% (1.00 10.00 4.86 82.87) = 100.000% kept T HB3 GLU- 29 - HA GLU- 36 12.55 +/- 0.48 0.005% * 0.8580% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 36 10.97 +/- 0.61 0.011% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 36 14.01 +/- 0.60 0.002% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 36 24.21 +/- 0.95 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 36 29.33 +/- 0.59 0.000% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 316 (2.46, 4.10, 58.69 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 82.9: * O T HG2 GLU- 36 - HA GLU- 36 3.19 +/- 0.80 99.991% * 99.8378% (1.00 10.00 3.31 82.87) = 100.000% kept HG3 MET 96 - HA GLU- 36 17.84 +/- 0.78 0.006% * 0.0922% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLU- 36 20.07 +/- 0.80 0.003% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 36 26.75 +/- 0.79 0.001% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 4.08 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 = 82.9: * O T HG3 GLU- 36 - HA GLU- 36 3.31 +/- 0.37 99.968% * 99.2256% (1.00 10.00 3.31 82.87) = 100.000% kept T QB MET 11 - HA GLU- 36 17.12 +/- 3.90 0.026% * 0.3724% (0.38 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 36 18.16 +/- 0.44 0.004% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 36 24.86 +/- 0.74 0.001% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 36 26.21 +/- 0.89 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 36 32.13 +/- 1.01 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 36 32.52 +/- 0.65 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.51 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 = 82.9: * O T HA GLU- 36 - HG2 GLU- 36 3.19 +/- 0.80 99.996% * 99.7630% (1.00 10.00 3.31 82.87) = 100.000% kept HA ALA 124 - HG2 GLU- 36 23.95 +/- 1.64 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 GLU- 36 25.38 +/- 0.64 0.001% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 GLU- 36 22.58 +/- 1.98 0.002% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 GLU- 36 31.40 +/- 1.51 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.93 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 = 82.9: * O T QB GLU- 36 - HG2 GLU- 36 2.43 +/- 0.10 99.977% * 98.9106% (1.00 10.00 4.28 82.87) = 100.000% kept T HB3 GLU- 29 - HG2 GLU- 36 11.13 +/- 0.76 0.012% * 0.8580% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 GLU- 36 12.84 +/- 0.92 0.005% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HG2 GLU- 36 12.36 +/- 0.99 0.007% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 36 23.26 +/- 1.20 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 36 29.24 +/- 0.81 0.000% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.62 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 = 82.9: * O T HG3 GLU- 36 - HG2 GLU- 36 1.75 +/- 0.00 99.997% * 99.2256% (1.00 10.00 3.00 82.87) = 100.000% kept T QB MET 11 - HG2 GLU- 36 15.30 +/- 4.21 0.003% * 0.3724% (0.38 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 GLU- 36 17.26 +/- 0.66 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 GLU- 36 23.90 +/- 1.22 0.000% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 36 26.42 +/- 1.34 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 36 31.86 +/- 1.54 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 36 32.03 +/- 1.09 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 333 (4.10, 2.31, 36.40 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 82.9: * O T HA GLU- 36 - HG3 GLU- 36 3.31 +/- 0.37 99.965% * 99.6097% (1.00 10.00 3.31 82.87) = 100.000% kept T HA GLU- 36 - QB MET 11 17.12 +/- 3.90 0.026% * 0.1241% (0.12 10.00 0.02 0.02) = 0.000% HA ALA 124 - HG3 GLU- 36 24.45 +/- 1.66 0.001% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 GLU- 36 26.31 +/- 0.87 0.000% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG3 GLU- 36 23.19 +/- 1.61 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB MET 11 19.28 +/- 2.48 0.004% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG3 GLU- 36 32.33 +/- 0.92 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 124 - QB MET 11 24.63 +/- 3.49 0.001% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB MET 11 29.56 +/- 3.30 0.000% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB MET 11 28.60 +/- 3.21 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.75 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 = 82.9: * O QB GLU- 36 - HG3 GLU- 36 2.33 +/- 0.11 99.951% * 97.4431% (1.00 1.00 4.28 82.87) = 100.000% kept HB3 GLU- 29 - HG3 GLU- 36 11.70 +/- 1.00 0.007% * 0.3951% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 36 - QB MET 11 13.85 +/- 3.46 0.023% * 0.0568% (0.12 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 GLU- 36 13.39 +/- 0.96 0.003% * 0.2217% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - QB MET 11 16.58 +/- 3.28 0.009% * 0.0492% (0.11 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HG3 GLU- 36 12.91 +/- 1.06 0.004% * 0.0798% (0.18 1.00 0.02 0.02) = 0.000% T HB3 GLU- 79 - QB MET 11 25.32 +/- 3.30 0.000% * 0.5625% (0.12 10.00 0.02 0.02) = 0.000% HG3 GLU- 29 - QB MET 11 18.41 +/- 3.35 0.002% * 0.0276% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG3 GLU- 36 24.13 +/- 1.10 0.000% * 0.4515% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 GLU- 36 30.21 +/- 0.92 0.000% * 0.3129% (0.69 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - QB MET 11 33.11 +/- 2.88 0.000% * 0.3899% (0.09 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - QB MET 11 21.55 +/- 3.23 0.000% * 0.0099% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 336 (2.46, 2.31, 36.40 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 82.9: * O T HG2 GLU- 36 - HG3 GLU- 36 1.75 +/- 0.00 99.997% * 99.6937% (1.00 10.00 3.00 82.87) = 100.000% kept T HG2 GLU- 36 - QB MET 11 15.30 +/- 4.21 0.003% * 0.1242% (0.12 10.00 0.02 0.02) = 0.000% HG3 MET 96 - HG3 GLU- 36 19.36 +/- 0.80 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 GLU- 36 21.42 +/- 1.09 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 36 26.76 +/- 1.46 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HG3 MET 96 - QB MET 11 25.64 +/- 2.82 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QB MET 11 23.51 +/- 2.16 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - QB MET 11 28.54 +/- 3.22 0.000% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 337 (2.31, 2.31, 36.40 ppm): 2 diagonal assignments: * HG3 GLU- 36 - HG3 GLU- 36 (1.00) kept QB MET 11 - QB MET 11 (0.05) kept Peak 338 (4.42, 4.42, 58.68 ppm): 3 diagonal assignments: * HA SER 37 - HA SER 37 (1.00) kept HA THR 46 - HA THR 46 (0.98) kept HA SER 13 - HA SER 13 (0.30) kept Peak 339 (4.03, 4.42, 58.68 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 25.1: * O T HB2 SER 37 - HA SER 37 2.54 +/- 0.07 99.392% * 98.0025% (1.00 10.00 2.31 25.15) = 100.000% kept HA LYS+ 33 - HA SER 37 6.19 +/- 0.35 0.526% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% T HB2 SER 37 - HA SER 13 13.82 +/- 2.78 0.008% * 0.5237% (0.53 10.00 0.02 0.02) = 0.000% HA VAL 70 - HA SER 37 9.85 +/- 0.51 0.032% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 13 10.21 +/- 0.76 0.027% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 37 15.03 +/- 1.98 0.004% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% T HB2 SER 37 - HA THR 46 24.76 +/- 0.92 0.000% * 0.9710% (0.99 10.00 0.02 0.02) = 0.000% HA VAL 70 - HA SER 13 14.40 +/- 1.71 0.004% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA THR 46 16.23 +/- 0.26 0.001% * 0.0473% (0.48 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 13 14.33 +/- 2.78 0.005% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA THR 46 19.53 +/- 0.72 0.001% * 0.0811% (0.83 1.00 0.02 0.02) = 0.000% HA VAL 70 - HA THR 46 19.94 +/- 0.35 0.000% * 0.0473% (0.48 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 37 26.12 +/- 0.40 0.000% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA THR 46 23.54 +/- 0.51 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 13 27.47 +/- 1.17 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 4.64 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 = 0.54, support = 2.08, residual support = 14.6: O T QB SER 13 - HA SER 13 2.43 +/- 0.14 78.581% * 27.7905% (0.35 10.00 1.93 7.71) = 60.307% kept * O T HB3 SER 37 - HA SER 37 3.04 +/- 0.01 20.687% * 69.4776% (0.84 10.00 2.31 25.15) = 39.692% kept HB THR 39 - HA SER 37 5.49 +/- 0.38 0.685% * 0.0571% (0.69 1.00 0.02 2.98) = 0.001% T QB SER 13 - HA SER 37 14.59 +/- 3.15 0.005% * 0.5381% (0.65 10.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 46 8.98 +/- 0.56 0.033% * 0.0688% (0.83 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA SER 13 14.12 +/- 2.63 0.003% * 0.3713% (0.45 10.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 15.32 +/- 0.23 0.001% * 0.0822% (0.99 1.00 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 22.98 +/- 2.17 0.000% * 0.5332% (0.64 10.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 14.42 +/- 2.26 0.003% * 0.0305% (0.37 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 23.58 +/- 0.75 0.000% * 0.6884% (0.83 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 15.81 +/- 0.44 0.001% * 0.0281% (0.34 1.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 22.01 +/- 0.34 0.000% * 0.0566% (0.68 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 24.20 +/- 0.40 0.000% * 0.0830% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 26.35 +/- 0.56 0.000% * 0.0695% (0.84 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 24.88 +/- 1.06 0.000% * 0.0284% (0.34 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 28.34 +/- 1.10 0.000% * 0.0443% (0.53 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 29.96 +/- 1.14 0.000% * 0.0371% (0.45 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 29.05 +/- 1.74 0.000% * 0.0152% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.85 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 = 25.1: * O T HA SER 37 - HB2 SER 37 2.54 +/- 0.07 99.867% * 98.1694% (1.00 10.00 2.31 25.15) = 100.000% kept T HA SER 13 - HB2 SER 37 13.82 +/- 2.78 0.008% * 0.5558% (0.57 10.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 SER 37 8.37 +/- 0.66 0.095% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 SER 37 11.35 +/- 1.80 0.022% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 SER 37 13.10 +/- 0.72 0.006% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 SER 37 15.33 +/- 1.22 0.002% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% T HA THR 46 - HB2 SER 37 24.76 +/- 0.92 0.000% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 SER 37 23.45 +/- 0.75 0.000% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 342 (4.03, 4.03, 64.19 ppm): 1 diagonal assignment: * HB2 SER 37 - HB2 SER 37 (1.00) kept Peak 343 (3.88, 4.03, 64.19 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 25.1: * O T HB3 SER 37 - HB2 SER 37 1.75 +/- 0.00 97.268% * 98.8953% (0.84 10.00 2.00 25.15) = 99.998% kept HB THR 39 - HB2 SER 37 3.65 +/- 0.75 2.730% * 0.0813% (0.69 1.00 0.02 2.98) = 0.002% T QB SER 13 - HB2 SER 37 13.18 +/- 2.95 0.001% * 0.7659% (0.65 10.00 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 37 22.69 +/- 0.69 0.000% * 0.1181% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 37 25.22 +/- 0.85 0.000% * 0.0989% (0.84 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 SER 37 24.38 +/- 1.25 0.000% * 0.0404% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.48 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 = 0.545, support = 2.08, residual support = 14.4: O T HA SER 13 - QB SER 13 2.43 +/- 0.14 78.757% * 28.7794% (0.36 10.00 1.93 7.71) = 61.389% kept * O T HA SER 37 - HB3 SER 37 3.04 +/- 0.01 20.741% * 68.7300% (0.84 10.00 2.31 25.15) = 38.610% kept HA GLU- 15 - QB SER 13 6.89 +/- 1.09 0.372% * 0.0298% (0.36 1.00 0.02 0.02) = 0.000% T HA SER 37 - QB SER 13 14.59 +/- 3.15 0.005% * 0.5259% (0.64 10.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 SER 37 7.61 +/- 0.19 0.085% * 0.0258% (0.31 1.00 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 14.12 +/- 2.63 0.003% * 0.3891% (0.47 10.00 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 10.64 +/- 1.05 0.015% * 0.0526% (0.64 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 11.23 +/- 1.73 0.012% * 0.0389% (0.47 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 SER 37 12.01 +/- 0.44 0.006% * 0.0417% (0.51 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 15.00 +/- 1.06 0.002% * 0.0687% (0.84 1.00 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 22.98 +/- 2.17 0.000% * 0.5213% (0.63 10.00 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 23.58 +/- 0.75 0.000% * 0.6812% (0.83 10.00 0.02 0.02) = 0.000% HA VAL 42 - QB SER 13 18.20 +/- 1.71 0.001% * 0.0319% (0.39 1.00 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 17.46 +/- 2.17 0.001% * 0.0197% (0.24 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 19.67 +/- 1.63 0.000% * 0.0277% (0.34 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 22.86 +/- 0.60 0.000% * 0.0362% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 345 (4.03, 3.88, 64.19 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 25.1: * O T HB2 SER 37 - HB3 SER 37 1.75 +/- 0.00 99.826% * 98.1382% (0.84 10.00 2.00 25.15) = 100.000% kept T HA VAL 70 - HB3 SER 37 7.55 +/- 0.43 0.017% * 0.4777% (0.41 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 SER 37 5.26 +/- 0.32 0.147% * 0.0218% (0.19 1.00 0.02 0.02) = 0.000% T HB2 SER 37 - QB SER 13 13.18 +/- 2.95 0.001% * 0.7510% (0.64 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - QB SER 13 9.46 +/- 0.92 0.005% * 0.0627% (0.53 1.00 0.02 0.02) = 0.000% T HA VAL 70 - QB SER 13 13.50 +/- 1.99 0.001% * 0.3655% (0.31 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB3 SER 37 12.70 +/- 1.96 0.001% * 0.0820% (0.70 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QB SER 13 13.69 +/- 2.94 0.001% * 0.0167% (0.14 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 37 23.72 +/- 0.41 0.000% * 0.0478% (0.41 1.00 0.02 0.02) = 0.000% HA GLN 116 - QB SER 13 24.74 +/- 1.38 0.000% * 0.0366% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 346 (3.88, 3.88, 64.19 ppm): 2 diagonal assignments: * HB3 SER 37 - HB3 SER 37 (0.70) kept QB SER 13 - QB SER 13 (0.41) kept Peak 347 (3.78, 3.78, 58.04 ppm): 2 diagonal assignments: * HA LYS+ 38 - HA LYS+ 38 (1.00) kept HA GLU- 100 - HA GLU- 100 (0.01) kept Peak 348 (2.18, 3.78, 58.04 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 208.9: * O T HB2 LYS+ 38 - HA LYS+ 38 3.03 +/- 0.00 90.679% * 99.6880% (1.00 10.00 5.62 208.94) = 99.994% kept T HB2 LYS+ 38 - HA GLU- 100 4.70 +/- 0.79 9.233% * 0.0602% (0.06 10.00 0.02 0.02) = 0.006% HB VAL 70 - HA LYS+ 38 11.83 +/- 0.58 0.027% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA LYS+ 38 16.28 +/- 0.67 0.004% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA LYS+ 38 14.82 +/- 0.44 0.007% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 17.07 +/- 1.38 0.003% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 100 11.45 +/- 0.90 0.036% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 20.27 +/- 0.66 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 100 17.89 +/- 0.83 0.002% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 38 27.16 +/- 0.51 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 100 16.57 +/- 0.43 0.003% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 17.79 +/- 1.33 0.003% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 21.51 +/- 0.76 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 100 26.21 +/- 0.42 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.07 A, kept. Peak 349 (1.88, 3.78, 58.04 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 208.9: * O T HB3 LYS+ 38 - HA LYS+ 38 2.49 +/- 0.05 73.233% * 98.2125% (1.00 10.00 5.62 208.94) = 99.978% kept T HB3 LYS+ 38 - HA GLU- 100 3.28 +/- 0.86 26.664% * 0.0593% (0.06 10.00 0.02 0.02) = 0.022% QB LYS+ 33 - HA LYS+ 38 8.31 +/- 0.38 0.053% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 38 11.86 +/- 0.36 0.006% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 38 16.32 +/- 1.16 0.001% * 0.2187% (0.22 10.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 38 13.12 +/- 0.64 0.003% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 38 15.63 +/- 0.58 0.001% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLU- 100 10.29 +/- 0.42 0.015% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HA LYS+ 38 26.38 +/- 0.38 0.000% * 0.6353% (0.65 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 38 15.97 +/- 0.59 0.001% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 100 12.93 +/- 0.48 0.004% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 100 10.78 +/- 0.18 0.011% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 100 13.80 +/- 0.25 0.003% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 38 23.56 +/- 0.49 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 38 25.93 +/- 0.60 0.000% * 0.0948% (0.97 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 38 31.15 +/- 0.53 0.000% * 0.2731% (0.28 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 100 13.67 +/- 0.35 0.003% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 38 27.99 +/- 0.45 0.000% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 38 25.95 +/- 0.77 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HA GLU- 100 25.56 +/- 0.75 0.000% * 0.0384% (0.04 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 100 16.31 +/- 1.39 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 100 24.68 +/- 0.66 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLU- 100 23.28 +/- 0.40 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 100 26.60 +/- 0.36 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 100 24.95 +/- 0.78 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 100 30.38 +/- 0.65 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 350 (1.32, 3.78, 58.04 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 6.63, residual support = 208.9: * O T HG2 LYS+ 38 - HA LYS+ 38 2.67 +/- 0.37 91.720% * 98.4430% (1.00 10.00 6.63 208.94) = 99.990% kept T HG2 LYS+ 99 - HA LYS+ 38 6.88 +/- 0.59 0.461% * 0.9649% (0.98 10.00 0.02 0.02) = 0.005% T HG2 LYS+ 99 - HA GLU- 100 4.67 +/- 0.27 4.468% * 0.0583% (0.06 10.00 0.02 40.37) = 0.003% T HG2 LYS+ 38 - HA GLU- 100 4.94 +/- 0.85 3.162% * 0.0595% (0.06 10.00 0.02 0.02) = 0.002% HB2 LEU 31 - HA LYS+ 38 10.16 +/- 0.59 0.041% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 38 10.78 +/- 0.59 0.026% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA GLU- 100 11.15 +/- 0.70 0.025% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 100 9.07 +/- 0.42 0.080% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 38 19.23 +/- 0.60 0.001% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 38 16.21 +/- 1.32 0.003% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 38 17.88 +/- 0.70 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 38 18.84 +/- 0.32 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 38 20.69 +/- 0.50 0.001% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 38 20.05 +/- 0.51 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 38 27.97 +/- 0.64 0.000% * 0.0788% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA GLU- 100 17.91 +/- 0.51 0.001% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA GLU- 100 15.10 +/- 1.27 0.004% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA GLU- 100 16.96 +/- 0.77 0.002% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA GLU- 100 18.15 +/- 0.52 0.001% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA GLU- 100 19.48 +/- 0.36 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA GLU- 100 20.68 +/- 0.58 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA GLU- 100 25.94 +/- 0.51 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.07 A, kept. Peak 351 (1.26, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 208.9: * O T HG3 LYS+ 38 - HA LYS+ 38 2.94 +/- 0.56 78.013% * 98.9998% (1.00 10.00 6.44 208.94) = 99.983% kept QB ALA 34 - HA LYS+ 38 4.92 +/- 0.46 5.398% * 0.0793% (0.80 1.00 0.02 0.02) = 0.006% T HG3 LYS+ 38 - HA GLU- 100 4.98 +/- 1.10 5.762% * 0.0598% (0.06 10.00 0.02 0.02) = 0.004% T HG3 LYS+ 99 - HA LYS+ 38 7.08 +/- 0.81 0.678% * 0.3716% (0.38 10.00 0.02 0.02) = 0.003% QG2 THR 39 - HA LYS+ 38 5.84 +/- 0.25 2.003% * 0.0888% (0.90 1.00 0.02 16.20) = 0.002% T HG3 LYS+ 99 - HA GLU- 100 5.01 +/- 0.22 4.278% * 0.0225% (0.02 10.00 0.02 40.37) = 0.001% QB ALA 34 - HA GLU- 100 5.78 +/- 0.40 2.196% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA GLU- 100 6.31 +/- 0.65 1.552% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 38 10.08 +/- 0.87 0.067% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 38 15.45 +/- 1.09 0.005% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 38 20.02 +/- 0.52 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA GLU- 100 11.30 +/- 0.94 0.037% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA LYS+ 38 19.86 +/- 0.40 0.001% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 38 19.76 +/- 0.80 0.001% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 38 23.40 +/- 0.84 0.000% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA GLU- 100 16.62 +/- 1.25 0.004% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA GLU- 100 19.11 +/- 0.54 0.001% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA GLU- 100 22.31 +/- 0.75 0.001% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA GLU- 100 19.62 +/- 0.62 0.001% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA GLU- 100 20.61 +/- 0.49 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.10 A, kept. Peak 352 (1.67, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.74, residual support = 208.9: * T QD LYS+ 38 - HA LYS+ 38 3.69 +/- 0.08 70.523% * 97.0123% (1.00 10.00 5.75 208.94) = 99.975% kept T QD LYS+ 38 - HA GLU- 100 4.51 +/- 0.78 28.303% * 0.0586% (0.06 10.00 0.02 0.02) = 0.024% QD LYS+ 102 - HA LYS+ 38 9.88 +/- 1.11 0.223% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA GLU- 100 7.71 +/- 0.55 0.907% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HA LYS+ 38 19.23 +/- 0.86 0.004% * 0.9362% (0.97 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 38 20.27 +/- 0.98 0.003% * 0.8955% (0.92 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA LYS+ 38 19.63 +/- 0.56 0.003% * 0.3309% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 38 18.46 +/- 0.54 0.005% * 0.0870% (0.90 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HA GLU- 100 19.05 +/- 0.80 0.004% * 0.0566% (0.06 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA GLU- 100 20.31 +/- 1.21 0.003% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 38 20.38 +/- 0.51 0.003% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 38 29.81 +/- 0.64 0.000% * 0.2994% (0.31 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA GLU- 100 19.43 +/- 0.81 0.004% * 0.0200% (0.02 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA GLU- 100 16.23 +/- 0.57 0.010% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 38 26.99 +/- 0.42 0.000% * 0.0588% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA GLU- 100 18.68 +/- 0.81 0.005% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 38 26.98 +/- 0.43 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA GLU- 100 27.79 +/- 0.68 0.000% * 0.0181% (0.02 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA GLU- 100 25.78 +/- 0.32 0.001% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA GLU- 100 25.59 +/- 0.35 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.10 A, kept. Peak 353 (3.78, 2.18, 29.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 208.9: * O T HA LYS+ 38 - HB2 LYS+ 38 3.03 +/- 0.00 90.758% * 99.6785% (1.00 10.00 5.62 208.94) = 99.977% kept T HA GLU- 100 - HB2 LYS+ 38 4.70 +/- 0.79 9.241% * 0.2219% (0.22 10.00 0.02 0.02) = 0.023% HA VAL 24 - HB2 LYS+ 38 21.38 +/- 0.29 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 LYS+ 38 22.09 +/- 0.61 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 LYS+ 38 28.51 +/- 0.40 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 354 (2.18, 2.18, 29.57 ppm): 1 diagonal assignment: * HB2 LYS+ 38 - HB2 LYS+ 38 (1.00) kept Peak 355 (1.88, 2.18, 29.57 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 208.9: * O T HB3 LYS+ 38 - HB2 LYS+ 38 1.75 +/- 0.00 99.995% * 98.9214% (1.00 10.00 5.00 208.94) = 100.000% kept QB LYS+ 33 - HB2 LYS+ 38 9.62 +/- 0.34 0.004% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 LYS+ 38 14.32 +/- 0.34 0.000% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 LYS+ 38 17.74 +/- 0.58 0.000% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 LYS+ 38 15.38 +/- 0.67 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 LYS+ 38 16.03 +/- 1.24 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LYS+ 38 17.58 +/- 0.73 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% T HB3 GLN 90 - HB2 LYS+ 38 28.86 +/- 0.75 0.000% * 0.4815% (0.49 10.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 LYS+ 38 28.06 +/- 0.61 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LYS+ 38 26.20 +/- 0.47 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 LYS+ 38 27.86 +/- 0.45 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 LYS+ 38 30.61 +/- 0.45 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LYS+ 38 33.28 +/- 0.53 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 356 (1.32, 2.18, 29.57 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 208.9: * O T HG2 LYS+ 38 - HB2 LYS+ 38 2.76 +/- 0.30 99.585% * 98.5858% (1.00 10.00 5.63 208.94) = 99.996% kept T HG2 LYS+ 99 - HB2 LYS+ 38 7.53 +/- 0.80 0.388% * 0.9663% (0.98 10.00 0.02 0.02) = 0.004% HB2 LEU 31 - HB2 LYS+ 38 12.90 +/- 0.46 0.011% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 38 13.38 +/- 0.52 0.010% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 38 15.88 +/- 1.39 0.004% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 38 19.35 +/- 0.73 0.001% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 38 21.56 +/- 0.64 0.001% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 38 21.17 +/- 0.34 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 38 22.37 +/- 0.46 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 38 23.58 +/- 0.48 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 38 30.04 +/- 0.57 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.15 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 = 5.44, residual support = 208.9: * O T HG3 LYS+ 38 - HB2 LYS+ 38 2.65 +/- 0.34 98.368% * 99.1122% (1.00 10.00 5.44 208.94) = 99.998% kept T HG3 LYS+ 99 - HB2 LYS+ 38 7.81 +/- 0.93 0.257% * 0.3720% (0.38 10.00 0.02 0.02) = 0.001% QG2 THR 39 - HB2 LYS+ 38 5.88 +/- 0.16 0.984% * 0.0889% (0.90 1.00 0.02 16.20) = 0.001% QB ALA 34 - HB2 LYS+ 38 7.06 +/- 0.37 0.364% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 38 11.45 +/- 1.03 0.024% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 38 17.10 +/- 1.11 0.002% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 38 21.87 +/- 0.52 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HB2 LYS+ 38 21.99 +/- 0.28 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 38 25.72 +/- 0.81 0.000% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 38 22.12 +/- 0.79 0.000% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.999, support = 5.62, residual support = 208.8: * O T HA LYS+ 38 - HB3 LYS+ 38 2.49 +/- 0.05 73.313% * 99.5407% (1.00 10.00 5.62 208.94) = 99.919% kept T HA GLU- 100 - HB3 LYS+ 38 3.28 +/- 0.86 26.687% * 0.2216% (0.22 10.00 0.02 0.02) = 0.081% HA VAL 24 - HB3 LYS+ 38 21.00 +/- 0.45 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 LYS+ 38 28.15 +/- 0.44 0.000% * 0.1536% (0.15 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 LYS+ 38 21.22 +/- 0.66 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 360 (2.18, 1.88, 29.57 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 208.9: * O T HB2 LYS+ 38 - HB3 LYS+ 38 1.75 +/- 0.00 99.999% * 99.2933% (1.00 10.00 5.00 208.94) = 100.000% kept HB VAL 70 - HB3 LYS+ 38 12.70 +/- 0.73 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 LYS+ 38 18.66 +/- 0.61 0.000% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 LYS+ 38 17.18 +/- 0.42 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - HB3 LYS+ 38 29.09 +/- 0.57 0.000% * 0.5224% (0.53 10.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 LYS+ 38 18.48 +/- 1.34 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 LYS+ 38 22.69 +/- 0.63 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.51 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 = 5.63, residual support = 208.9: * O T HG2 LYS+ 38 - HB3 LYS+ 38 2.85 +/- 0.16 98.838% * 98.5858% (1.00 10.00 5.63 208.94) = 99.989% kept T HG2 LYS+ 99 - HB3 LYS+ 38 6.48 +/- 0.88 1.121% * 0.9663% (0.98 10.00 0.02 0.02) = 0.011% HB2 LEU 31 - HB3 LYS+ 38 12.54 +/- 0.59 0.015% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 38 12.20 +/- 0.58 0.017% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 38 15.73 +/- 1.33 0.005% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 38 20.48 +/- 0.73 0.001% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 38 19.03 +/- 0.73 0.001% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 38 20.66 +/- 0.39 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 38 21.76 +/- 0.54 0.001% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 38 23.01 +/- 0.51 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 38 28.94 +/- 0.69 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.06 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 = 5.44, residual support = 208.9: * O T HG3 LYS+ 38 - HB3 LYS+ 38 2.82 +/- 0.23 97.963% * 98.2829% (1.00 10.00 5.44 208.94) = 99.996% kept T HG3 LYS+ 99 - HB3 LYS+ 38 6.82 +/- 0.85 0.642% * 0.3689% (0.38 10.00 0.02 0.02) = 0.002% QG2 THR 39 - HB3 LYS+ 38 6.31 +/- 0.12 0.844% * 0.0881% (0.90 1.00 0.02 16.20) = 0.001% QB ALA 34 - HB3 LYS+ 38 6.91 +/- 0.48 0.527% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB3 LYS+ 38 11.94 +/- 1.00 0.021% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% T QG2 ILE 56 - HB3 LYS+ 38 21.34 +/- 0.57 0.001% * 0.9297% (0.95 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 LYS+ 38 17.54 +/- 1.12 0.002% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HB3 LYS+ 38 21.91 +/- 0.40 0.000% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB3 LYS+ 38 24.84 +/- 0.89 0.000% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB3 LYS+ 38 21.84 +/- 0.88 0.001% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 364 (1.67, 1.88, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 208.9: * O T QD LYS+ 38 - HB3 LYS+ 38 2.23 +/- 0.19 99.978% * 98.0597% (1.00 10.00 4.63 208.94) = 100.000% kept QD LYS+ 102 - HB3 LYS+ 38 9.79 +/- 1.27 0.021% * 0.0785% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 38 21.31 +/- 0.92 0.000% * 0.9052% (0.92 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB3 LYS+ 38 21.61 +/- 0.55 0.000% * 0.3345% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB3 LYS+ 38 18.61 +/- 0.67 0.000% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 38 21.47 +/- 0.90 0.000% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LYS+ 38 20.30 +/- 0.61 0.000% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LYS+ 38 30.70 +/- 0.72 0.000% * 0.3027% (0.31 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 38 28.61 +/- 0.54 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LYS+ 38 28.60 +/- 0.55 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 365 (3.78, 1.32, 25.69 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.63, residual support = 208.9: * O T HA LYS+ 38 - HG2 LYS+ 38 2.67 +/- 0.37 91.887% * 99.3217% (1.00 10.00 6.63 208.94) = 99.988% kept T HA GLU- 100 - HG2 LYS+ 38 4.94 +/- 0.85 3.168% * 0.2211% (0.22 10.00 0.02 0.02) = 0.008% T HA GLU- 100 - HG2 LYS+ 99 4.67 +/- 0.27 4.481% * 0.0603% (0.06 10.00 0.02 40.37) = 0.003% T HA LYS+ 38 - HG2 LYS+ 99 6.88 +/- 0.59 0.462% * 0.2707% (0.27 10.00 0.02 0.02) = 0.001% HA VAL 24 - HG2 LYS+ 38 19.88 +/- 0.58 0.001% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 38 20.57 +/- 0.90 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG2 LYS+ 99 21.35 +/- 0.58 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 99 20.53 +/- 0.47 0.001% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 99 23.60 +/- 0.58 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 38 29.26 +/- 0.54 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 366 (2.18, 1.32, 25.69 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 208.9: * O T HB2 LYS+ 38 - HG2 LYS+ 38 2.76 +/- 0.30 99.485% * 99.4277% (1.00 10.00 5.63 208.94) = 99.999% kept T HB2 LYS+ 38 - HG2 LYS+ 99 7.53 +/- 0.80 0.387% * 0.2710% (0.27 10.00 0.02 0.02) = 0.001% HB VAL 70 - HG2 LYS+ 99 9.25 +/- 1.04 0.109% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 38 16.87 +/- 0.47 0.002% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 LYS+ 38 14.18 +/- 0.63 0.007% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 38 15.46 +/- 0.49 0.004% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 38 18.71 +/- 1.49 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 38 21.00 +/- 0.57 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 99 17.27 +/- 1.07 0.002% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 99 20.95 +/- 1.11 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 99 19.55 +/- 0.69 0.001% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 38 29.10 +/- 0.72 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 99 24.38 +/- 0.82 0.000% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 99 26.50 +/- 0.44 0.000% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 367 (1.88, 1.32, 25.69 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 208.9: * O T HB3 LYS+ 38 - HG2 LYS+ 38 2.85 +/- 0.16 98.614% * 98.9095% (1.00 10.00 5.63 208.94) = 99.997% kept T HB3 LYS+ 38 - HG2 LYS+ 99 6.48 +/- 0.88 1.119% * 0.2696% (0.27 10.00 0.02 0.02) = 0.003% QB LYS+ 33 - HG2 LYS+ 38 8.90 +/- 0.30 0.109% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 38 13.38 +/- 0.54 0.009% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 99 10.46 +/- 0.50 0.042% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 99 10.33 +/- 0.21 0.045% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 99 12.44 +/- 0.27 0.015% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 LYS+ 99 12.80 +/- 0.58 0.013% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 99 15.05 +/- 0.65 0.005% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 38 15.01 +/- 0.98 0.005% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 38 17.72 +/- 0.80 0.002% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 99 13.74 +/- 2.09 0.017% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 38 18.40 +/- 0.85 0.001% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 38 18.15 +/- 1.14 0.002% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 38 24.97 +/- 0.72 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 99 22.62 +/- 0.60 0.000% * 0.0260% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 38 28.49 +/- 0.78 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 99 22.95 +/- 0.82 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 38 28.91 +/- 0.50 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 38 30.31 +/- 0.72 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 38 27.88 +/- 1.05 0.000% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 99 25.56 +/- 0.44 0.000% * 0.0225% (0.23 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 99 24.46 +/- 0.36 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 99 25.29 +/- 0.51 0.000% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 38 33.63 +/- 0.67 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 99 28.69 +/- 0.71 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 368 (1.32, 1.32, 25.69 ppm): 2 diagonal assignments: * HG2 LYS+ 38 - HG2 LYS+ 38 (1.00) kept HG2 LYS+ 99 - HG2 LYS+ 99 (0.27) kept Peak 369 (1.26, 1.32, 25.69 ppm): 20 chemical-shift based assignments, quality = 0.917, support = 6.47, residual support = 205.8: * O T HG3 LYS+ 38 - HG2 LYS+ 38 1.75 +/- 0.00 49.958% * 89.3422% (1.00 10.00 6.46 208.94) = 90.721% kept O T HG3 LYS+ 99 - HG2 LYS+ 99 1.75 +/- 0.00 49.958% * 9.1383% (0.10 10.00 6.62 175.37) = 9.279% kept QB ALA 34 - HG2 LYS+ 38 6.59 +/- 0.46 0.020% * 0.0715% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HG2 LYS+ 99 8.88 +/- 1.04 0.004% * 0.2435% (0.27 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG2 LYS+ 38 9.24 +/- 0.86 0.003% * 0.3353% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HG2 LYS+ 99 5.92 +/- 0.48 0.039% * 0.0218% (0.24 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG2 LYS+ 38 7.38 +/- 0.29 0.009% * 0.0801% (0.90 1.00 0.02 16.20) = 0.000% QB ALA 34 - HG2 LYS+ 99 7.77 +/- 0.60 0.007% * 0.0195% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 38 11.86 +/- 0.84 0.001% * 0.0276% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 99 12.10 +/- 1.22 0.001% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 38 22.00 +/- 0.86 0.000% * 0.3048% (0.34 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 38 17.13 +/- 1.01 0.000% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 99 19.39 +/- 0.77 0.000% * 0.0831% (0.09 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 99 17.63 +/- 0.49 0.000% * 0.0230% (0.26 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 38 22.14 +/- 0.65 0.000% * 0.0845% (0.95 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 99 17.41 +/- 1.26 0.000% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 38 20.83 +/- 0.40 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 38 25.20 +/- 0.87 0.000% * 0.0801% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 99 21.91 +/- 0.89 0.000% * 0.0218% (0.24 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 99 22.40 +/- 0.53 0.000% * 0.0109% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 370 (1.67, 1.32, 25.69 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 208.9: * O T QD LYS+ 38 - HG2 LYS+ 38 2.38 +/- 0.16 99.776% * 96.4250% (1.00 10.00 5.75 208.94) = 99.999% kept T QD LYS+ 38 - HG2 LYS+ 99 7.65 +/- 0.83 0.129% * 0.2628% (0.27 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 99 8.24 +/- 0.76 0.068% * 0.2104% (0.22 10.00 0.02 1.49) = 0.000% T QD LYS+ 102 - HG2 LYS+ 38 10.81 +/- 1.45 0.015% * 0.7721% (0.80 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 38 22.20 +/- 1.02 0.000% * 0.8901% (0.92 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 99 12.24 +/- 0.69 0.006% * 0.0236% (0.24 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 99 18.51 +/- 1.09 0.001% * 0.2426% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 38 21.93 +/- 0.64 0.000% * 0.3289% (0.34 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 99 18.90 +/- 1.08 0.000% * 0.0896% (0.09 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 99 14.35 +/- 0.92 0.002% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 38 20.83 +/- 0.98 0.000% * 0.0931% (0.97 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 38 20.86 +/- 0.63 0.000% * 0.0865% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 38 22.67 +/- 0.58 0.000% * 0.0546% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 99 20.66 +/- 0.80 0.000% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 99 24.95 +/- 0.81 0.000% * 0.0811% (0.08 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 38 32.32 +/- 0.76 0.000% * 0.2976% (0.31 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 38 29.47 +/- 0.61 0.000% * 0.0585% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 99 24.22 +/- 0.42 0.000% * 0.0159% (0.17 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 38 29.35 +/- 0.68 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 99 24.38 +/- 0.49 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 371 (3.78, 1.26, 25.69 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 208.9: * O T HA LYS+ 38 - HG3 LYS+ 38 2.94 +/- 0.56 87.551% * 99.5416% (1.00 10.00 6.44 208.94) = 99.981% kept T HA GLU- 100 - HG3 LYS+ 38 4.98 +/- 1.10 6.474% * 0.2216% (0.22 10.00 0.02 0.02) = 0.016% T HA GLU- 100 - HG3 LYS+ 99 5.01 +/- 0.22 5.152% * 0.0231% (0.02 10.00 0.02 40.37) = 0.001% T HA LYS+ 38 - HG3 LYS+ 99 7.08 +/- 0.81 0.818% * 0.1039% (0.10 10.00 0.02 0.02) = 0.001% HA VAL 24 - HG3 LYS+ 38 20.29 +/- 0.61 0.001% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 38 20.95 +/- 1.07 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG3 LYS+ 99 21.26 +/- 1.02 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 99 20.50 +/- 0.59 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 38 29.39 +/- 0.62 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 99 23.24 +/- 0.93 0.001% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.44 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 = 5.44, residual support = 208.9: * O T HB2 LYS+ 38 - HG3 LYS+ 38 2.65 +/- 0.34 99.603% * 99.6340% (1.00 10.00 5.44 208.94) = 100.000% kept T HB2 LYS+ 38 - HG3 LYS+ 99 7.81 +/- 0.93 0.261% * 0.1040% (0.10 10.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 LYS+ 99 8.88 +/- 1.30 0.120% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 38 17.29 +/- 0.61 0.002% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 LYS+ 38 14.20 +/- 0.63 0.006% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 38 15.84 +/- 0.58 0.003% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 38 18.83 +/- 1.44 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 38 21.44 +/- 0.60 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 99 16.95 +/- 1.40 0.002% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 99 20.92 +/- 1.25 0.001% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 38 29.41 +/- 1.16 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 99 19.47 +/- 1.24 0.001% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 99 24.31 +/- 1.21 0.000% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 99 26.38 +/- 0.49 0.000% * 0.0055% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.32 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 = 5.44, residual support = 208.9: * O T HB3 LYS+ 38 - HG3 LYS+ 38 2.82 +/- 0.23 99.080% * 98.2474% (1.00 10.00 5.44 208.94) = 99.999% kept T HB3 LYS+ 38 - HG3 LYS+ 99 6.82 +/- 0.85 0.650% * 0.1025% (0.10 10.00 0.02 0.02) = 0.001% QB LYS+ 33 - HG3 LYS+ 38 9.16 +/- 0.46 0.104% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 38 13.73 +/- 0.46 0.008% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 99 10.33 +/- 0.53 0.051% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 99 10.43 +/- 0.33 0.043% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 38 15.15 +/- 1.26 0.004% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 99 12.34 +/- 0.25 0.016% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 38 17.86 +/- 1.08 0.002% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 38 28.66 +/- 0.81 0.000% * 0.9482% (0.97 10.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 LYS+ 99 12.73 +/- 1.20 0.015% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 99 14.91 +/- 1.13 0.006% * 0.0097% (0.10 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 99 22.32 +/- 0.99 0.000% * 0.0989% (0.10 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 38 18.43 +/- 0.97 0.001% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 38 18.00 +/- 1.17 0.002% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 99 13.42 +/- 2.05 0.016% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 38 25.31 +/- 0.93 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 38 29.00 +/- 0.50 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 38 30.56 +/- 0.99 0.000% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 38 28.20 +/- 1.10 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 99 22.57 +/- 0.97 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 99 25.38 +/- 0.49 0.000% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 99 24.38 +/- 0.49 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 99 25.19 +/- 0.51 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 38 33.83 +/- 0.69 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 99 28.36 +/- 1.01 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 374 (1.32, 1.26, 25.69 ppm): 22 chemical-shift based assignments, quality = 0.917, support = 6.47, residual support = 205.8: * O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.994% * 89.3736% (1.00 10.00 6.46 208.94) = 90.721% kept O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.994% * 9.1415% (0.10 10.00 6.62 175.37) = 9.279% kept T HG2 LYS+ 99 - HG3 LYS+ 38 8.88 +/- 1.04 0.004% * 0.8760% (0.98 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 9.24 +/- 0.86 0.003% * 0.0933% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 11.58 +/- 0.81 0.001% * 0.0649% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 38 13.26 +/- 1.05 0.000% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.98 +/- 0.35 0.003% * 0.0014% (0.02 1.00 0.02 15.77) = 0.000% QB ALA 124 - HG3 LYS+ 99 11.29 +/- 1.25 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 21.03 +/- 1.17 0.000% * 0.0747% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 14.39 +/- 1.20 0.000% * 0.0068% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 17.66 +/- 1.36 0.000% * 0.0199% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 14.01 +/- 1.17 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 20.51 +/- 0.74 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 23.18 +/- 0.60 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 22.74 +/- 0.96 0.000% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 22.10 +/- 0.87 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 21.50 +/- 0.64 0.000% * 0.0305% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 17.92 +/- 0.47 0.000% * 0.0078% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 16.87 +/- 0.85 0.000% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 30.57 +/- 1.13 0.000% * 0.0716% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 19.31 +/- 0.65 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 21.98 +/- 0.93 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 375 (1.26, 1.26, 25.69 ppm): 2 diagonal assignments: * HG3 LYS+ 38 - HG3 LYS+ 38 (1.00) kept HG3 LYS+ 99 - HG3 LYS+ 99 (0.04) kept Peak 376 (1.67, 1.26, 25.69 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.45, residual support = 208.9: * O T QD LYS+ 38 - HG3 LYS+ 38 2.36 +/- 0.15 99.845% * 97.6899% (1.00 10.00 5.45 208.94) = 100.000% kept T QD LYS+ 38 - HG3 LYS+ 99 7.99 +/- 0.70 0.078% * 0.1019% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 99 8.58 +/- 0.76 0.052% * 0.0816% (0.08 10.00 0.02 1.49) = 0.000% QD LYS+ 102 - HG3 LYS+ 38 10.88 +/- 1.65 0.014% * 0.0782% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 38 22.25 +/- 1.11 0.000% * 0.9018% (0.92 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 99 12.05 +/- 0.66 0.006% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 99 18.17 +/- 1.10 0.001% * 0.0941% (0.10 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 38 22.18 +/- 0.84 0.000% * 0.3332% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 38 20.82 +/- 0.91 0.000% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 38 21.21 +/- 1.25 0.000% * 0.0943% (0.97 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 99 18.61 +/- 0.88 0.000% * 0.0348% (0.04 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 99 14.07 +/- 0.86 0.003% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 38 22.56 +/- 0.65 0.000% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 38 32.42 +/- 1.09 0.000% * 0.3015% (0.31 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 99 24.73 +/- 0.79 0.000% * 0.0315% (0.03 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 99 20.57 +/- 0.94 0.000% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 38 29.67 +/- 0.84 0.000% * 0.0593% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 99 23.95 +/- 0.61 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 38 29.59 +/- 0.98 0.000% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 99 24.18 +/- 0.52 0.000% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.74 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 = 0.999, support = 5.74, residual support = 208.8: * T HA LYS+ 38 - QD LYS+ 38 3.69 +/- 0.08 71.069% * 98.6212% (1.00 10.00 5.75 208.94) = 99.911% kept T HA GLU- 100 - QD LYS+ 38 4.51 +/- 0.78 28.500% * 0.2196% (0.22 10.00 0.02 0.02) = 0.089% T HD2 PRO 58 - HD2 LYS+ 74 10.37 +/- 0.65 0.160% * 0.0334% (0.03 10.00 0.02 0.02) = 0.000% T HD2 PRO 58 - QD LYS+ 65 10.53 +/- 0.83 0.158% * 0.0278% (0.03 10.00 0.02 0.02) = 0.000% T HA VAL 83 - HD2 LYS+ 74 14.61 +/- 1.11 0.020% * 0.0428% (0.04 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 74 19.63 +/- 0.56 0.003% * 0.2163% (0.22 10.00 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 38 19.48 +/- 0.80 0.003% * 0.1952% (0.20 10.00 0.02 0.02) = 0.000% HA VAL 24 - HD2 LYS+ 74 12.90 +/- 0.93 0.042% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - QD LYS+ 65 20.27 +/- 0.98 0.003% * 0.1802% (0.18 10.00 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 38 19.38 +/- 0.41 0.003% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 74 19.43 +/- 0.81 0.004% * 0.0481% (0.05 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - QD LYS+ 65 20.31 +/- 1.21 0.003% * 0.0401% (0.04 10.00 0.02 0.02) = 0.000% T HD2 PRO 58 - QD LYS+ 38 27.13 +/- 0.42 0.000% * 0.1522% (0.15 10.00 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 65 23.48 +/- 1.22 0.001% * 0.0357% (0.04 10.00 0.02 0.02) = 0.000% HD2 PRO 58 - HD2 LYS+ 111 13.86 +/- 0.66 0.027% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 65 21.30 +/- 1.26 0.002% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 111 29.81 +/- 0.64 0.000% * 0.0742% (0.08 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 111 27.79 +/- 0.68 0.000% * 0.0165% (0.02 10.00 0.02 0.02) = 0.000% HA VAL 24 - HD2 LYS+ 111 27.60 +/- 0.62 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HA VAL 83 - HD2 LYS+ 111 24.22 +/- 0.56 0.001% * 0.0015% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 378 (2.18, 1.67, 29.90 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 208.9: * O HB2 LYS+ 38 - QD LYS+ 38 2.75 +/- 0.24 91.218% * 98.3042% (1.00 4.63 208.94) = 99.998% kept QG GLN 17 - QD LYS+ 65 5.78 +/- 1.85 8.640% * 0.0193% (0.05 0.02 0.02) = 0.002% QG GLN 17 - HD2 LYS+ 74 9.87 +/- 1.47 0.060% * 0.0232% (0.05 0.02 0.02) = 0.000% HB VAL 70 - QD LYS+ 65 10.39 +/- 1.09 0.042% * 0.0153% (0.04 0.02 0.02) = 0.000% HB VAL 70 - QD LYS+ 38 13.53 +/- 0.68 0.007% * 0.0840% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 38 17.01 +/- 0.45 0.002% * 0.3082% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 38 15.84 +/- 0.46 0.003% * 0.1448% (0.34 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 74 12.89 +/- 1.14 0.010% * 0.0184% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 74 15.55 +/- 1.28 0.004% * 0.0490% (0.12 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 74 16.22 +/- 0.74 0.002% * 0.0676% (0.16 0.02 0.02) = 0.000% QG GLN 17 - QD LYS+ 38 18.15 +/- 1.25 0.001% * 0.1058% (0.25 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 74 15.65 +/- 0.56 0.003% * 0.0317% (0.07 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 38 20.59 +/- 0.50 0.001% * 0.1448% (0.34 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 74 16.74 +/- 0.66 0.002% * 0.0317% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 38 - QD LYS+ 65 21.01 +/- 1.00 0.001% * 0.0775% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 74 21.87 +/- 0.62 0.000% * 0.0931% (0.22 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 65 21.55 +/- 1.37 0.000% * 0.0563% (0.13 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 38 26.93 +/- 0.71 0.000% * 0.2233% (0.53 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 65 20.13 +/- 1.35 0.001% * 0.0264% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 111 18.92 +/- 1.41 0.001% * 0.0168% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 65 24.49 +/- 1.14 0.000% * 0.0408% (0.10 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 65 23.41 +/- 1.19 0.000% * 0.0264% (0.06 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 111 22.85 +/- 0.62 0.000% * 0.0063% (0.01 0.02 0.02) = 0.000% QG GLN 17 - HD2 LYS+ 111 24.22 +/- 0.72 0.000% * 0.0080% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 111 31.75 +/- 0.63 0.000% * 0.0319% (0.08 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 111 32.97 +/- 0.69 0.000% * 0.0232% (0.05 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 111 32.68 +/- 0.62 0.000% * 0.0109% (0.03 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 111 33.05 +/- 0.62 0.000% * 0.0109% (0.03 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 379 (1.88, 1.67, 29.90 ppm): 52 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 208.9: * O T HB3 LYS+ 38 - QD LYS+ 38 2.23 +/- 0.19 99.817% * 98.4611% (1.00 10.00 4.63 208.94) = 100.000% kept QB LYS+ 33 - QD LYS+ 38 9.83 +/- 0.39 0.019% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 65 8.41 +/- 0.98 0.052% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 74 10.52 +/- 0.79 0.011% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HD2 LYS+ 111 11.84 +/- 0.44 0.005% * 0.0449% (0.05 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 38 13.83 +/- 0.39 0.002% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HD2 LYS+ 74 14.45 +/- 0.68 0.002% * 0.0888% (0.09 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 LYS+ 74 11.26 +/- 0.46 0.007% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 111 9.78 +/- 0.55 0.017% * 0.0072% (0.07 1.00 0.02 2.27) = 0.000% HG3 PRO 68 - QD LYS+ 65 9.66 +/- 1.54 0.024% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 74 11.87 +/- 0.97 0.006% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 38 13.27 +/- 0.89 0.003% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 LYS+ 74 12.45 +/- 0.79 0.004% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 38 16.08 +/- 0.72 0.001% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD2 LYS+ 111 11.68 +/- 0.84 0.008% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD2 LYS+ 74 14.33 +/- 1.32 0.002% * 0.0180% (0.18 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 74 21.61 +/- 0.55 0.000% * 0.2159% (0.22 10.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 65 14.47 +/- 0.75 0.002% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QD LYS+ 65 21.31 +/- 0.92 0.000% * 0.1799% (0.18 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 38 16.41 +/- 0.75 0.001% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 74 12.71 +/- 1.02 0.004% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 74 14.39 +/- 1.04 0.002% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 38 16.84 +/- 1.33 0.001% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 74 15.24 +/- 1.30 0.001% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 65 16.67 +/- 1.23 0.001% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 74 15.57 +/- 0.97 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 65 17.13 +/- 0.73 0.001% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 65 16.00 +/- 1.12 0.001% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 65 15.25 +/- 0.91 0.001% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 111 15.43 +/- 0.93 0.001% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 38 23.40 +/- 0.66 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 38 26.29 +/- 0.61 0.000% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 65 17.15 +/- 0.88 0.001% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 111 14.63 +/- 0.82 0.001% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 111 15.27 +/- 1.68 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 38 27.85 +/- 0.61 0.000% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 38 26.75 +/- 0.36 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 74 17.75 +/- 0.79 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 74 17.80 +/- 1.24 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 38 25.81 +/- 0.74 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 65 21.50 +/- 0.89 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 111 18.66 +/- 1.70 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 111 30.70 +/- 0.72 0.000% * 0.0741% (0.08 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 65 22.71 +/- 0.95 0.000% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 65 24.23 +/- 1.13 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 111 22.05 +/- 0.86 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 65 21.97 +/- 0.78 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 38 31.16 +/- 0.51 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 111 19.85 +/- 0.62 0.000% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 LYS+ 111 27.31 +/- 0.55 0.000% * 0.0070% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 LYS+ 111 28.39 +/- 0.63 0.000% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 111 26.72 +/- 1.67 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.01 A, kept. Peak 380 (1.32, 1.67, 29.90 ppm): 44 chemical-shift based assignments, quality = 0.98, support = 5.76, residual support = 211.1: * O T HG2 LYS+ 38 - QD LYS+ 38 2.38 +/- 0.16 63.591% * 91.2181% (1.00 10.00 5.75 208.94) = 97.908% kept O T HG2 LYS+ 111 - HD2 LYS+ 111 2.85 +/- 0.12 22.515% * 5.4974% (0.06 10.00 6.21 314.89) = 2.089% kept HB3 ASP- 44 - HD2 LYS+ 74 3.78 +/- 1.04 13.622% * 0.0068% (0.07 1.00 0.02 5.98) = 0.002% T HG2 LYS+ 99 - QD LYS+ 38 7.65 +/- 0.83 0.081% * 0.8941% (0.98 10.00 0.02 0.02) = 0.001% QG2 THR 77 - HD2 LYS+ 74 7.76 +/- 1.12 0.082% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 38 11.61 +/- 0.49 0.005% * 0.0662% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.36 +/- 0.64 0.041% * 0.0075% (0.08 1.00 0.02 1.27) = 0.000% HB2 LEU 63 - HD2 LYS+ 74 9.22 +/- 1.05 0.028% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 74 11.05 +/- 1.54 0.009% * 0.0113% (0.12 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HD2 LYS+ 74 17.82 +/- 0.85 0.000% * 0.1602% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 74 18.90 +/- 1.08 0.000% * 0.1961% (0.21 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 12.22 +/- 0.70 0.004% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.51 +/- 1.09 0.000% * 0.1633% (0.18 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.20 +/- 0.93 0.004% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 74 14.43 +/- 0.98 0.001% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 74 21.93 +/- 0.64 0.000% * 0.2000% (0.22 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 27.46 +/- 0.79 0.000% * 0.7304% (0.80 10.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 18.96 +/- 0.84 0.000% * 0.0762% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 20.80 +/- 0.74 0.000% * 0.1334% (0.15 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 15.66 +/- 1.20 0.001% * 0.0203% (0.22 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 22.20 +/- 1.02 0.000% * 0.1666% (0.18 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 74 15.24 +/- 0.52 0.001% * 0.0145% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 12.66 +/- 1.37 0.003% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 19.10 +/- 0.65 0.000% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 14.16 +/- 0.57 0.002% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 20.50 +/- 0.59 0.000% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 21.42 +/- 0.57 0.000% * 0.0516% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 74 13.52 +/- 0.77 0.002% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 15.85 +/- 0.83 0.001% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 20.21 +/- 0.33 0.000% * 0.0311% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 14.61 +/- 0.46 0.001% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 24.95 +/- 0.81 0.000% * 0.0673% (0.07 10.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 20.86 +/- 0.60 0.000% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.62 +/- 1.17 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 16.63 +/- 0.71 0.001% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 16.28 +/- 1.02 0.001% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 20.67 +/- 1.56 0.000% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 74 18.66 +/- 1.24 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.36 +/- 1.01 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 32.32 +/- 0.76 0.000% * 0.0687% (0.08 10.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 19.58 +/- 1.02 0.000% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 24.02 +/- 1.23 0.000% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 20.11 +/- 0.81 0.000% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 28.79 +/- 0.68 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 381 (1.26, 1.67, 29.90 ppm): 40 chemical-shift based assignments, quality = 0.973, support = 5.42, residual support = 208.0: * O T HG3 LYS+ 38 - QD LYS+ 38 2.36 +/- 0.15 70.764% * 91.1914% (1.00 10.00 5.45 208.94) = 97.046% kept O T HG2 LYS+ 74 - HD2 LYS+ 74 2.78 +/- 0.20 28.793% * 6.8213% (0.07 10.00 4.54 178.18) = 2.954% kept T HG3 LYS+ 99 - QD LYS+ 38 7.99 +/- 0.70 0.052% * 0.3423% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 38 7.37 +/- 0.22 0.081% * 0.0818% (0.90 1.00 0.02 16.20) = 0.000% QB ALA 34 - QD LYS+ 38 7.33 +/- 0.39 0.084% * 0.0730% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 74 6.84 +/- 0.65 0.134% * 0.0189% (0.21 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 12.39 +/- 1.45 0.004% * 0.0568% (0.06 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 9.63 +/- 0.91 0.020% * 0.0113% (0.12 1.00 0.02 8.58) = 0.000% HG LEU 71 - QD LYS+ 38 12.36 +/- 0.86 0.004% * 0.0281% (0.31 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 65 11.26 +/- 0.65 0.007% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 111 9.62 +/- 0.35 0.016% * 0.0065% (0.07 1.00 0.02 2.27) = 0.000% QB ALA 34 - HD2 LYS+ 74 11.83 +/- 0.61 0.005% * 0.0160% (0.18 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.67 +/- 1.34 0.006% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 65 12.34 +/- 0.76 0.004% * 0.0149% (0.16 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 21.13 +/- 0.77 0.000% * 0.3111% (0.34 10.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 13.23 +/- 1.01 0.002% * 0.0179% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 111 12.16 +/- 1.41 0.006% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 74 12.41 +/- 0.84 0.004% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 14.00 +/- 0.78 0.002% * 0.0179% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 74 12.36 +/- 1.32 0.005% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 17.19 +/- 0.90 0.001% * 0.0516% (0.57 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 18.61 +/- 0.88 0.000% * 0.0751% (0.08 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 18.17 +/- 1.10 0.000% * 0.0625% (0.07 10.00 0.02 0.02) = 0.000% QB ALA 34 - QD LYS+ 65 14.10 +/- 0.96 0.002% * 0.0133% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 22.18 +/- 0.84 0.000% * 0.2000% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 65 22.25 +/- 1.11 0.000% * 0.1666% (0.18 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 12.88 +/- 1.47 0.003% * 0.0051% (0.06 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 20.56 +/- 0.52 0.000% * 0.0863% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 38 20.12 +/- 0.32 0.000% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 23.16 +/- 0.88 0.000% * 0.0818% (0.90 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 19.84 +/- 0.67 0.000% * 0.0234% (0.03 10.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 65 19.83 +/- 0.95 0.000% * 0.0149% (0.16 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 65 18.72 +/- 1.08 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 24.73 +/- 0.79 0.000% * 0.0258% (0.03 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 111 32.42 +/- 1.09 0.000% * 0.0686% (0.08 10.00 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 111 22.62 +/- 0.45 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 111 23.15 +/- 0.55 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 111 25.98 +/- 0.57 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 27.63 +/- 0.55 0.000% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 27.42 +/- 0.72 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.62 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 = 35.7: * O T HB THR 39 - HA THR 39 3.03 +/- 0.11 94.797% * 98.6574% (1.00 10.00 3.00 35.74) = 99.995% kept HB3 SER 37 - HA THR 39 5.01 +/- 0.29 5.094% * 0.0952% (0.97 1.00 0.02 2.98) = 0.005% T HB THR 39 - HA ILE 103 12.62 +/- 0.41 0.019% * 0.3259% (0.33 10.00 0.02 0.02) = 0.000% HB THR 118 - HA ILE 103 11.36 +/- 0.18 0.035% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% QB SER 13 - HA THR 39 15.88 +/- 2.55 0.007% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA THR 39 12.37 +/- 0.43 0.021% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA ILE 103 14.28 +/- 0.37 0.009% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA ILE 103 14.33 +/- 0.57 0.009% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 39 18.56 +/- 0.41 0.002% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA ILE 103 18.60 +/- 0.51 0.002% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 39 23.14 +/- 0.33 0.000% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA ILE 103 23.99 +/- 0.33 0.000% * 0.1006% (0.10 10.00 0.02 0.02) = 0.000% HA GLN 30 - HA ILE 103 16.12 +/- 0.50 0.004% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 39 24.32 +/- 0.86 0.000% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA THR 39 30.44 +/- 0.47 0.000% * 0.3045% (0.31 10.00 0.02 0.02) = 0.000% QB SER 13 - HA ILE 103 23.23 +/- 2.07 0.001% * 0.0325% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 3.20 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 = 35.7: * O T QG2 THR 39 - HA THR 39 2.26 +/- 0.23 97.977% * 97.0314% (0.87 10.00 3.00 35.74) = 99.999% kept HG3 LYS+ 99 - HA THR 39 5.12 +/- 0.97 1.184% * 0.0382% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA THR 39 5.64 +/- 0.49 0.458% * 0.0934% (0.84 1.00 0.02 3.98) = 0.000% HG3 LYS+ 38 - HA THR 39 6.62 +/- 0.10 0.198% * 0.1116% (1.00 1.00 0.02 16.20) = 0.000% T QG2 THR 39 - HA ILE 103 10.77 +/- 0.31 0.011% * 0.3206% (0.29 10.00 0.02 0.02) = 0.000% HG LEU 71 - HA THR 39 8.42 +/- 1.19 0.066% * 0.0311% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 103 9.06 +/- 0.45 0.030% * 0.0309% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 103 8.00 +/- 0.22 0.064% * 0.0126% (0.11 1.00 0.02 0.02) = 0.000% T QB ALA 91 - HA ILE 103 15.96 +/- 0.86 0.001% * 0.3206% (0.29 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA THR 39 14.23 +/- 1.23 0.002% * 0.0589% (0.53 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA THR 39 20.87 +/- 0.46 0.000% * 0.5445% (0.49 10.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 103 13.65 +/- 1.15 0.002% * 0.0369% (0.33 1.00 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 39 23.50 +/- 0.75 0.000% * 0.9703% (0.87 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ILE 103 13.96 +/- 0.52 0.002% * 0.0357% (0.32 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA ILE 103 19.79 +/- 0.34 0.000% * 0.1799% (0.16 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 39 18.55 +/- 0.50 0.000% * 0.1080% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 103 14.58 +/- 0.44 0.002% * 0.0103% (0.09 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA THR 39 18.68 +/- 0.95 0.000% * 0.0345% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 103 16.31 +/- 0.62 0.001% * 0.0114% (0.10 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 103 18.13 +/- 0.75 0.000% * 0.0194% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.01 A, kept. Peak 386 (4.27, 3.86, 70.88 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 35.7: * O T HA THR 39 - HB THR 39 3.03 +/- 0.11 99.960% * 98.7925% (1.00 10.00 3.00 35.74) = 100.000% kept T HA ILE 103 - HB THR 39 12.62 +/- 0.41 0.020% * 0.7174% (0.73 10.00 0.02 0.02) = 0.000% HA MET 11 - HB THR 39 16.66 +/- 3.52 0.012% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB THR 39 15.73 +/- 0.37 0.005% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB THR 39 20.51 +/- 0.56 0.001% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB THR 39 24.98 +/- 0.65 0.000% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HA SER 85 - HB THR 39 24.23 +/- 0.50 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB THR 77 - HB THR 39 24.73 +/- 0.54 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB THR 39 30.38 +/- 0.50 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.867, support = 2.96, residual support = 35.0: * O T QG2 THR 39 - HB THR 39 2.16 +/- 0.01 95.916% * 55.5491% (0.87 10.00 3.00 35.74) = 97.738% kept T QB ALA 34 - HB THR 39 4.19 +/- 0.74 2.855% * 43.1683% (0.84 10.00 1.61 3.98) = 2.261% kept HG LEU 71 - HB THR 39 5.66 +/- 1.28 1.084% * 0.0178% (0.28 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB THR 39 7.52 +/- 1.12 0.079% * 0.2184% (0.34 10.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB THR 39 7.48 +/- 0.34 0.059% * 0.0639% (1.00 1.00 0.02 16.20) = 0.000% HG13 ILE 19 - HB THR 39 11.45 +/- 1.33 0.006% * 0.0337% (0.53 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HB THR 39 18.92 +/- 0.66 0.000% * 0.3117% (0.49 10.00 0.02 0.02) = 0.000% T QB ALA 91 - HB THR 39 22.98 +/- 0.83 0.000% * 0.5555% (0.87 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB THR 39 17.84 +/- 0.58 0.000% * 0.0618% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB THR 39 16.85 +/- 1.01 0.000% * 0.0198% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.97 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 = 35.7: * O T HA THR 39 - QG2 THR 39 2.26 +/- 0.23 98.604% * 96.3159% (0.87 10.00 3.00 35.74) = 99.999% kept HA GLU- 79 - QG2 THR 23 5.80 +/- 0.73 0.603% * 0.0536% (0.48 1.00 0.02 0.02) = 0.000% HB THR 77 - QB ALA 91 6.13 +/- 0.65 0.556% * 0.0276% (0.25 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 39 10.77 +/- 0.31 0.011% * 0.6994% (0.63 10.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 91 6.97 +/- 1.02 0.159% * 0.0276% (0.25 1.00 0.02 0.02) = 0.000% T HB THR 77 - QG2 THR 23 11.39 +/- 0.54 0.007% * 0.3278% (0.30 10.00 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 91 10.47 +/- 0.72 0.016% * 0.0446% (0.40 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 91 11.85 +/- 1.01 0.009% * 0.0451% (0.41 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 39 14.07 +/- 2.95 0.008% * 0.0469% (0.42 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QB ALA 91 15.96 +/- 0.86 0.001% * 0.3303% (0.30 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 91 10.65 +/- 0.72 0.011% * 0.0239% (0.22 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 39 13.40 +/- 0.32 0.003% * 0.0507% (0.46 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB ALA 91 13.10 +/- 0.88 0.003% * 0.0348% (0.31 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 23 19.79 +/- 0.34 0.000% * 0.3925% (0.35 10.00 0.02 0.02) = 0.000% T HA THR 39 - QG2 THR 23 20.87 +/- 0.46 0.000% * 0.5405% (0.49 10.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 23 13.99 +/- 0.45 0.002% * 0.0328% (0.30 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 23 14.11 +/- 0.42 0.002% * 0.0284% (0.26 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 39 16.88 +/- 0.37 0.001% * 0.0736% (0.66 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB ALA 91 23.50 +/- 0.75 0.000% * 0.4548% (0.41 10.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 23 17.16 +/- 0.56 0.001% * 0.0413% (0.37 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 23 19.11 +/- 0.74 0.000% * 0.0530% (0.48 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 39 21.95 +/- 0.60 0.000% * 0.0955% (0.86 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 39 21.18 +/- 0.47 0.000% * 0.0584% (0.53 1.00 0.02 0.02) = 0.000% HB THR 77 - QG2 THR 39 21.37 +/- 0.50 0.000% * 0.0584% (0.53 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 23 21.21 +/- 3.50 0.000% * 0.0263% (0.24 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 39 25.40 +/- 0.42 0.000% * 0.0944% (0.85 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 91 31.70 +/- 2.77 0.000% * 0.0221% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 390 (3.86, 1.26, 21.81 ppm): 24 chemical-shift based assignments, quality = 0.865, support = 2.99, residual support = 35.6: * O T HB THR 39 - QG2 THR 39 2.16 +/- 0.01 94.053% * 92.2688% (0.87 10.00 3.00 35.74) = 99.703% kept HB3 SER 37 - QG2 THR 39 4.21 +/- 0.57 4.352% * 5.9347% (0.84 1.00 1.33 2.98) = 0.297% HA ILE 89 - QB ALA 91 4.57 +/- 0.70 1.519% * 0.0420% (0.40 1.00 0.02 7.81) = 0.001% HB3 SER 82 - QG2 THR 23 9.14 +/- 0.44 0.017% * 0.0432% (0.41 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 39 11.34 +/- 2.10 0.008% * 0.0921% (0.87 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 91 8.60 +/- 0.68 0.027% * 0.0134% (0.13 1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 39 9.76 +/- 0.65 0.012% * 0.0230% (0.22 1.00 0.02 0.02) = 0.000% T HB THR 39 - QG2 THR 23 18.92 +/- 0.66 0.000% * 0.5178% (0.49 10.00 0.02 0.02) = 0.000% HB3 SER 82 - QB ALA 91 12.31 +/- 0.62 0.003% * 0.0364% (0.34 1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 23 11.34 +/- 0.40 0.005% * 0.0129% (0.12 1.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 23 14.84 +/- 0.44 0.001% * 0.0500% (0.47 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 39 15.42 +/- 0.40 0.001% * 0.0597% (0.56 1.00 0.02 0.02) = 0.000% HB THR 118 - QB ALA 91 14.25 +/- 1.29 0.002% * 0.0282% (0.26 1.00 0.02 0.02) = 0.000% T HB THR 39 - QB ALA 91 22.98 +/- 0.83 0.000% * 0.4357% (0.41 10.00 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 23 17.37 +/- 2.15 0.001% * 0.0517% (0.49 1.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 39 19.43 +/- 0.35 0.000% * 0.0890% (0.84 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 23 18.47 +/- 0.40 0.000% * 0.0500% (0.47 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QG2 THR 39 20.63 +/- 0.98 0.000% * 0.0771% (0.72 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 23 18.58 +/- 0.75 0.000% * 0.0160% (0.15 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QB ALA 91 24.16 +/- 0.89 0.000% * 0.0420% (0.40 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 23 23.30 +/- 0.39 0.000% * 0.0335% (0.31 1.00 0.02 0.02) = 0.000% QB SER 13 - QB ALA 91 25.64 +/- 1.83 0.000% * 0.0435% (0.41 1.00 0.02 0.02) = 0.000% HA GLN 30 - QB ALA 91 20.51 +/- 0.51 0.000% * 0.0109% (0.10 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 39 24.59 +/- 0.50 0.000% * 0.0285% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 391 (1.26, 1.26, 21.81 ppm): 3 diagonal assignments: * QG2 THR 39 - QG2 THR 39 (0.75) kept QB ALA 91 - QB ALA 91 (0.36) kept QG2 THR 23 - QG2 THR 23 (0.24) kept Peak 392 (4.40, 4.40, 56.43 ppm): 3 diagonal assignments: * HA LEU 40 - HA LEU 40 (1.00) kept HA GLU- 15 - HA GLU- 15 (0.76) kept HA ASN 35 - HA ASN 35 (0.14) kept Peak 393 (1.94, 4.40, 56.43 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 99.2: * O T HB2 LEU 40 - HA LEU 40 2.77 +/- 0.25 95.335% * 97.9662% (1.00 10.00 5.05 99.18) = 99.998% kept HB3 GLU- 14 - HA GLU- 15 4.93 +/- 0.64 4.329% * 0.0386% (0.39 1.00 0.02 1.53) = 0.002% T HB2 LEU 40 - HA ASN 35 9.99 +/- 0.39 0.048% * 0.3673% (0.37 10.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA LEU 40 9.67 +/- 0.71 0.062% * 0.1512% (0.15 10.00 0.02 0.02) = 0.000% T HB2 LEU 40 - HA GLU- 15 13.41 +/- 1.31 0.011% * 0.7922% (0.81 10.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA GLU- 15 9.86 +/- 0.84 0.061% * 0.1222% (0.12 10.00 0.02 0.02) = 0.000% HB VAL 18 - HA GLU- 15 8.95 +/- 0.26 0.094% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA LEU 40 11.53 +/- 0.34 0.021% * 0.0784% (0.80 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA GLU- 15 12.69 +/- 1.67 0.017% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 40 14.45 +/- 1.64 0.007% * 0.0334% (0.34 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA ASN 35 16.03 +/- 0.73 0.003% * 0.0567% (0.06 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HA ASN 35 14.82 +/- 0.49 0.004% * 0.0294% (0.30 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA LEU 40 17.43 +/- 1.57 0.002% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 15 18.62 +/- 0.86 0.001% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA ASN 35 17.84 +/- 2.15 0.002% * 0.0179% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA ASN 35 18.26 +/- 1.17 0.001% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA LEU 40 22.61 +/- 3.04 0.001% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA ASN 35 21.72 +/- 3.64 0.001% * 0.0113% (0.12 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 15 24.30 +/- 1.01 0.000% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 40 26.12 +/- 0.44 0.000% * 0.0594% (0.61 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA ASN 35 31.02 +/- 0.73 0.000% * 0.0223% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.923, support = 5.3, residual support = 99.2: * O T HB3 LEU 40 - HA LEU 40 2.57 +/- 0.36 72.554% * 70.6117% (1.00 10.00 5.30 99.18) = 87.647% kept O T HG LEU 40 - HA LEU 40 3.10 +/- 0.13 27.246% * 26.5014% (0.38 10.00 5.24 99.18) = 12.353% kept T HB3 LEU 40 - HA ASN 35 9.95 +/- 0.46 0.022% * 0.2647% (0.37 10.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 15 13.66 +/- 1.38 0.006% * 0.5710% (0.81 10.00 0.02 0.02) = 0.000% HG LEU 67 - HA GLU- 15 10.55 +/- 2.48 0.062% * 0.0278% (0.39 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HA ASN 35 10.49 +/- 0.47 0.017% * 0.0994% (0.14 10.00 0.02 0.02) = 0.000% HG LEU 67 - HA LEU 40 10.49 +/- 1.18 0.021% * 0.0344% (0.49 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA LEU 40 18.91 +/- 0.66 0.001% * 0.6518% (0.92 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 15 11.90 +/- 1.05 0.009% * 0.0300% (0.43 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA LEU 40 16.93 +/- 0.52 0.001% * 0.2650% (0.38 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 15 10.69 +/- 1.24 0.019% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA LEU 40 13.95 +/- 0.33 0.003% * 0.0652% (0.92 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA GLU- 15 11.07 +/- 0.42 0.013% * 0.0159% (0.22 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LEU 40 13.22 +/- 1.89 0.007% * 0.0124% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA GLU- 15 13.53 +/- 1.52 0.004% * 0.0214% (0.30 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 40 15.13 +/- 0.72 0.002% * 0.0372% (0.53 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA GLU- 15 20.75 +/- 0.49 0.000% * 0.2143% (0.30 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 40 14.15 +/- 0.44 0.003% * 0.0196% (0.28 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ASN 35 12.69 +/- 0.21 0.006% * 0.0074% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA GLU- 15 19.02 +/- 0.54 0.000% * 0.0527% (0.75 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA ASN 35 25.54 +/- 0.79 0.000% * 0.2444% (0.35 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 40 16.76 +/- 0.87 0.001% * 0.0157% (0.22 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ASN 35 23.25 +/- 0.65 0.000% * 0.0994% (0.14 10.00 0.02 0.02) = 0.000% HG LEU 67 - HA ASN 35 16.91 +/- 0.89 0.001% * 0.0129% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ASN 35 17.78 +/- 0.70 0.001% * 0.0139% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA GLU- 15 22.27 +/- 0.61 0.000% * 0.0527% (0.75 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA ASN 35 20.27 +/- 0.35 0.000% * 0.0244% (0.35 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 15 22.16 +/- 1.75 0.000% * 0.0100% (0.14 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ASN 35 20.39 +/- 1.74 0.000% * 0.0046% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ASN 35 22.08 +/- 1.23 0.000% * 0.0059% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.15 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 = 0.998, support = 5.04, residual support = 99.0: * O T HA LEU 40 - HB2 LEU 40 2.77 +/- 0.25 84.073% * 96.8958% (1.00 10.00 5.05 99.18) = 99.780% kept HA LYS+ 99 - HB2 LEU 40 3.84 +/- 0.49 15.090% * 1.1861% (0.25 1.00 0.98 15.68) = 0.219% T HA ASN 35 - HB2 LEU 40 9.99 +/- 0.39 0.042% * 0.3637% (0.38 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 LEU 40 13.41 +/- 1.31 0.010% * 0.9166% (0.95 10.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 LEU 67 9.67 +/- 0.71 0.054% * 0.0893% (0.09 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 LEU 67 9.86 +/- 0.84 0.055% * 0.0845% (0.09 10.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 40 10.49 +/- 0.66 0.036% * 0.0510% (0.53 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 40 10.39 +/- 0.15 0.034% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 67 7.46 +/- 0.79 0.321% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 67 8.26 +/- 1.25 0.216% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 40 13.88 +/- 0.93 0.007% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 67 11.57 +/- 0.55 0.018% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 40 18.44 +/- 1.92 0.001% * 0.0917% (0.95 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 40 18.17 +/- 0.57 0.001% * 0.0935% (0.97 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB2 LEU 67 16.03 +/- 0.73 0.003% * 0.0335% (0.03 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 LEU 67 11.12 +/- 0.90 0.025% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 40 19.09 +/- 0.48 0.001% * 0.0398% (0.41 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 67 15.76 +/- 0.99 0.003% * 0.0084% (0.09 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 40 20.67 +/- 0.44 0.001% * 0.0434% (0.45 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 67 14.47 +/- 0.49 0.005% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 67 15.41 +/- 0.65 0.003% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 67 17.63 +/- 0.76 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.62 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 = 0.992, support = 4.23, residual support = 99.1: * O T HB3 LEU 40 - HB2 LEU 40 1.75 +/- 0.00 83.726% * 89.9460% (1.00 10.00 4.23 99.18) = 98.842% kept O HG LEU 40 - HB2 LEU 40 2.57 +/- 0.25 10.079% * 8.1160% (0.38 1.00 4.81 99.18) = 1.074% kept O HG LEU 67 - HB2 LEU 67 2.76 +/- 0.21 6.132% * 1.0431% (0.04 1.00 5.17 59.59) = 0.084% T HB3 LEU 40 - HB2 LEU 67 8.21 +/- 1.32 0.013% * 0.0829% (0.09 10.00 0.02 0.02) = 0.000% HG LEU 67 - HB2 LEU 40 8.57 +/- 1.60 0.015% * 0.0438% (0.49 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 67 7.64 +/- 1.10 0.018% * 0.0311% (0.03 10.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 40 12.56 +/- 0.32 0.001% * 0.0830% (0.92 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 40 16.47 +/- 0.57 0.000% * 0.3376% (0.38 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 40 12.22 +/- 1.99 0.001% * 0.0158% (0.18 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 14.48 +/- 0.79 0.000% * 0.0765% (0.09 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 67 7.96 +/- 0.63 0.011% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 67 13.28 +/- 0.53 0.000% * 0.0311% (0.03 10.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 10.97 +/- 0.69 0.002% * 0.0077% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 40 15.79 +/- 1.01 0.000% * 0.0473% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 115 - HB2 LEU 40 18.16 +/- 0.73 0.000% * 0.0830% (0.92 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 40 15.50 +/- 0.54 0.000% * 0.0250% (0.28 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 67 12.27 +/- 1.42 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 40 15.55 +/- 0.96 0.000% * 0.0200% (0.22 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 67 12.93 +/- 2.17 0.001% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 67 15.05 +/- 0.70 0.000% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 398 (4.40, 1.48, 42.31 ppm): 22 chemical-shift based assignments, quality = 0.995, support = 5.27, residual support = 98.6: * O T HA LEU 40 - HB3 LEU 40 2.57 +/- 0.36 66.451% * 96.8309% (1.00 10.00 5.30 99.18) = 99.459% kept HA LYS+ 99 - HB3 LEU 40 3.35 +/- 1.23 29.489% * 1.1853% (0.25 1.00 0.98 15.68) = 0.540% HA ILE 56 - HB3 LEU 115 4.66 +/- 0.50 3.871% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB3 LEU 40 9.95 +/- 0.46 0.027% * 0.3634% (0.38 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 40 13.66 +/- 1.38 0.008% * 0.9160% (0.95 10.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 40 10.66 +/- 0.67 0.025% * 0.0509% (0.53 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 115 8.85 +/- 0.64 0.073% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 40 10.74 +/- 0.16 0.020% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 40 14.04 +/- 1.11 0.006% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HB3 LEU 115 16.93 +/- 0.52 0.001% * 0.1136% (0.12 10.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 40 18.11 +/- 0.76 0.001% * 0.0934% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 40 18.79 +/- 1.86 0.001% * 0.0916% (0.95 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 115 11.44 +/- 0.28 0.014% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 115 20.75 +/- 0.49 0.000% * 0.1075% (0.11 10.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 115 13.00 +/- 0.64 0.007% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 40 18.86 +/- 0.56 0.001% * 0.0398% (0.41 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 40 20.36 +/- 0.39 0.000% * 0.0434% (0.45 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB3 LEU 115 23.25 +/- 0.65 0.000% * 0.0426% (0.04 10.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 115 16.20 +/- 0.57 0.002% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 LEU 115 17.11 +/- 0.57 0.001% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 115 26.92 +/- 1.01 0.000% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 115 25.71 +/- 0.51 0.000% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 399 (1.94, 1.48, 42.31 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.23, residual support = 99.2: * O T HB2 LEU 40 - HB3 LEU 40 1.75 +/- 0.00 99.979% * 99.4293% (1.00 10.00 4.23 99.18) = 100.000% kept T HB2 LEU 67 - HB3 LEU 40 8.21 +/- 1.32 0.016% * 0.1534% (0.15 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 40 12.51 +/- 0.58 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 14.29 +/- 1.95 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% T HB2 LEU 40 - HB3 LEU 115 16.47 +/- 0.57 0.000% * 0.1167% (0.12 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 115 11.25 +/- 0.47 0.001% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 13.28 +/- 0.53 0.001% * 0.0180% (0.02 10.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 12.00 +/- 0.55 0.001% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 40 17.65 +/- 1.72 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 13.91 +/- 1.10 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 40 22.74 +/- 3.27 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 25.72 +/- 0.66 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 115 24.43 +/- 1.34 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 115 32.10 +/- 2.70 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 400 (1.48, 1.48, 42.31 ppm): 2 diagonal assignments: * HB3 LEU 40 - HB3 LEU 40 (1.00) kept HB3 LEU 115 - HB3 LEU 115 (0.04) kept Peak 401 (4.88, 4.88, 60.22 ppm): 1 diagonal assignment: * HA VAL 41 - HA VAL 41 (1.00) kept Peak 402 (1.84, 4.88, 60.22 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 4.0, residual support = 73.1: * O T HB VAL 41 - HA VAL 41 2.79 +/- 0.31 99.652% * 99.0830% (0.69 10.00 4.00 73.09) = 100.000% kept HG12 ILE 103 - HA VAL 41 9.51 +/- 0.35 0.074% * 0.1205% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA VAL 41 8.44 +/- 0.55 0.141% * 0.0445% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA VAL 41 11.14 +/- 0.47 0.031% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA VAL 41 11.29 +/- 0.35 0.028% * 0.0593% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA VAL 41 11.88 +/- 0.32 0.020% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA VAL 41 12.10 +/- 0.87 0.018% * 0.0759% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA VAL 41 14.84 +/- 0.94 0.006% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA VAL 41 11.23 +/- 0.32 0.028% * 0.0253% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA VAL 41 23.12 +/- 0.53 0.000% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA VAL 41 18.71 +/- 0.42 0.001% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA VAL 41 19.53 +/- 0.39 0.001% * 0.0285% (0.20 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA VAL 41 22.73 +/- 0.54 0.000% * 0.0647% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA VAL 41 20.74 +/- 0.89 0.001% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.11 A, kept. Peak 403 (0.76, 4.88, 60.22 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.23, residual support = 73.1: * O T QG1 VAL 41 - HA VAL 41 2.64 +/- 0.41 86.096% * 98.7361% (1.00 10.00 4.23 73.09) = 99.990% kept QD2 LEU 73 - HA VAL 41 3.98 +/- 0.40 10.779% * 0.0443% (0.45 1.00 0.02 0.94) = 0.006% QG1 VAL 43 - HA VAL 41 4.94 +/- 0.18 2.637% * 0.0934% (0.95 1.00 0.02 1.11) = 0.003% T QG2 VAL 18 - HA VAL 41 8.59 +/- 0.45 0.105% * 0.7546% (0.76 10.00 0.02 0.02) = 0.001% T QD2 LEU 104 - HA VAL 41 8.99 +/- 0.57 0.082% * 0.1954% (0.20 10.00 0.02 0.02) = 0.000% HG LEU 31 - HA VAL 41 9.11 +/- 1.43 0.186% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 41 8.85 +/- 0.65 0.104% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 41 13.50 +/- 0.48 0.006% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 41 14.26 +/- 0.51 0.005% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.71 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 = 3.87, residual support = 73.1: * O T QG2 VAL 41 - HA VAL 41 2.41 +/- 0.17 98.214% * 99.7508% (1.00 10.00 3.87 73.09) = 99.998% kept QD2 LEU 98 - HA VAL 41 4.92 +/- 0.37 1.673% * 0.0944% (0.95 1.00 0.02 11.87) = 0.002% QD2 LEU 63 - HA VAL 41 8.19 +/- 1.12 0.109% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HA VAL 41 13.53 +/- 1.18 0.004% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 405 (4.88, 1.84, 34.57 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.0, residual support = 73.1: * O T HA VAL 41 - HB VAL 41 2.79 +/- 0.31 99.975% * 99.8595% (0.69 10.00 4.00 73.09) = 100.000% kept HA HIS 122 - HB VAL 41 12.74 +/- 0.61 0.014% * 0.0800% (0.55 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB VAL 41 13.34 +/- 0.46 0.011% * 0.0606% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.89 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 = 3.97, residual support = 73.1: * O T QG1 VAL 41 - HB VAL 41 2.13 +/- 0.01 96.426% * 98.7361% (0.69 10.00 3.97 73.09) = 99.997% kept QG1 VAL 43 - HB VAL 41 4.37 +/- 0.55 1.688% * 0.0934% (0.65 1.00 0.02 1.11) = 0.002% QD2 LEU 73 - HB VAL 41 4.41 +/- 0.56 1.570% * 0.0443% (0.31 1.00 0.02 0.94) = 0.001% HG LEU 31 - HB VAL 41 7.10 +/- 1.33 0.258% * 0.0599% (0.42 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HB VAL 41 10.23 +/- 0.61 0.009% * 0.7546% (0.52 10.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 41 8.78 +/- 0.83 0.025% * 0.1954% (0.14 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 41 9.05 +/- 0.81 0.023% * 0.0305% (0.21 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 41 14.06 +/- 0.52 0.001% * 0.0639% (0.44 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 41 15.55 +/- 0.52 0.001% * 0.0220% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.81 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 = 0.687, support = 3.97, residual support = 73.1: * O T QG2 VAL 41 - HB VAL 41 2.12 +/- 0.02 95.028% * 99.7508% (0.69 10.00 3.97 73.09) = 99.995% kept QD2 LEU 98 - HB VAL 41 3.85 +/- 0.75 4.959% * 0.0944% (0.65 1.00 0.02 11.87) = 0.005% QD2 LEU 63 - HB VAL 41 10.13 +/- 1.03 0.010% * 0.0605% (0.42 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB VAL 41 12.84 +/- 1.10 0.002% * 0.0944% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 3.87, residual support = 73.1: * O T HA VAL 41 - QG2 VAL 41 2.41 +/- 0.17 99.961% * 99.8595% (1.00 10.00 3.87 73.09) = 100.000% kept HA PHE 45 - QG2 VAL 41 9.70 +/- 0.41 0.028% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 41 11.33 +/- 0.57 0.011% * 0.0800% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 410 (1.84, 0.55, 21.65 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 3.97, residual support = 73.1: * O T HB VAL 41 - QG2 VAL 41 2.12 +/- 0.02 99.607% * 99.0830% (0.69 10.00 3.97 73.09) = 100.000% kept QB LYS+ 33 - QG2 VAL 41 5.81 +/- 0.50 0.303% * 0.0445% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG2 VAL 41 7.69 +/- 0.55 0.048% * 0.1205% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 VAL 41 9.82 +/- 0.52 0.011% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 VAL 41 10.62 +/- 0.36 0.006% * 0.0593% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG2 VAL 41 11.01 +/- 0.46 0.005% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 VAL 41 9.36 +/- 0.48 0.014% * 0.0253% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 VAL 41 12.16 +/- 0.66 0.003% * 0.0759% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 41 14.44 +/- 0.77 0.001% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 VAL 41 14.50 +/- 0.55 0.001% * 0.0285% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 41 19.02 +/- 0.65 0.000% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 41 15.42 +/- 0.56 0.001% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 VAL 41 15.81 +/- 1.04 0.001% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 VAL 41 18.83 +/- 0.60 0.000% * 0.0647% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.70 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 = 0.987, support = 3.89, residual support = 70.1: * O T QG1 VAL 41 - QG2 VAL 41 2.04 +/- 0.07 48.611% * 88.7807% (1.00 10.00 3.99 73.09) = 95.887% kept QD2 LEU 73 - QG2 VAL 41 2.24 +/- 0.51 38.086% * 2.6046% (0.45 1.00 1.31 0.94) = 2.204% kept QG1 VAL 43 - QG2 VAL 41 2.76 +/- 0.51 11.286% * 7.6021% (0.95 1.00 1.81 1.11) = 1.906% kept HG LEU 31 - QG2 VAL 41 5.09 +/- 1.16 1.909% * 0.0538% (0.61 1.00 0.02 0.02) = 0.002% T QG2 VAL 18 - QG2 VAL 41 7.34 +/- 0.47 0.024% * 0.6785% (0.76 10.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QG2 VAL 41 8.48 +/- 0.44 0.012% * 0.1757% (0.20 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - QG2 VAL 41 6.24 +/- 0.38 0.068% * 0.0274% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QG2 VAL 41 10.39 +/- 0.48 0.003% * 0.0574% (0.65 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 41 12.35 +/- 0.46 0.001% * 0.0198% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 412 (0.55, 0.55, 21.65 ppm): 1 diagonal assignment: * QG2 VAL 41 - QG2 VAL 41 (1.00) kept Peak 413 (4.44, 4.44, 60.39 ppm): 2 diagonal assignments: * HA VAL 42 - HA VAL 42 (1.00) kept HA PHE 55 - HA PHE 55 (0.13) kept Peak 414 (1.39, 4.44, 60.39 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 4.21, residual support = 86.8: * O T HB VAL 42 - HA VAL 42 2.95 +/- 0.16 92.882% * 97.8517% (0.87 10.00 4.21 86.76) = 99.993% kept QB LEU 98 - HA VAL 42 4.89 +/- 0.48 5.701% * 0.0862% (0.76 1.00 0.02 0.40) = 0.005% T HB2 LYS+ 112 - HA PHE 55 7.38 +/- 0.86 0.517% * 0.1824% (0.16 10.00 0.02 2.23) = 0.001% HB3 LEU 73 - HA VAL 42 7.22 +/- 1.05 0.644% * 0.0903% (0.80 1.00 0.02 2.26) = 0.001% HG3 LYS+ 106 - HA VAL 42 9.21 +/- 0.25 0.104% * 0.0639% (0.57 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA VAL 42 10.74 +/- 0.36 0.042% * 0.0549% (0.49 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA VAL 42 12.30 +/- 2.00 0.036% * 0.0506% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA VAL 42 12.66 +/- 0.65 0.016% * 0.1041% (0.92 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA VAL 42 12.51 +/- 0.74 0.018% * 0.0862% (0.76 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HA VAL 42 18.74 +/- 0.37 0.001% * 0.7749% (0.69 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA VAL 42 14.35 +/- 0.74 0.008% * 0.0979% (0.87 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HA PHE 55 16.65 +/- 0.62 0.003% * 0.2303% (0.20 10.00 0.02 0.02) = 0.000% QB ALA 12 - HA VAL 42 18.07 +/- 1.96 0.003% * 0.1089% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA VAL 42 14.35 +/- 0.69 0.008% * 0.0348% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA PHE 55 14.50 +/- 1.61 0.008% * 0.0230% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA PHE 55 15.68 +/- 0.93 0.005% * 0.0129% (0.11 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 55 19.41 +/- 0.76 0.001% * 0.0213% (0.19 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 55 19.33 +/- 0.49 0.001% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA PHE 55 20.67 +/- 0.40 0.001% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA PHE 55 19.17 +/- 0.58 0.001% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA PHE 55 26.05 +/- 1.95 0.000% * 0.0256% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA PHE 55 22.31 +/- 1.08 0.001% * 0.0082% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA PHE 55 27.96 +/- 0.92 0.000% * 0.0245% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 55 28.93 +/- 0.92 0.000% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 415 (0.37, 4.44, 60.39 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 4.0, residual support = 86.8: * O T QG1 VAL 42 - HA VAL 42 2.42 +/- 0.15 98.947% * 98.1799% (0.97 10.00 4.00 86.76) = 100.000% kept T QB ALA 64 - HA VAL 42 7.67 +/- 0.39 0.108% * 0.2013% (0.20 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA PHE 55 5.78 +/- 1.01 0.916% * 0.0164% (0.16 1.00 0.02 2.23) = 0.000% T QB ALA 47 - HA PHE 55 10.73 +/- 0.43 0.015% * 0.2389% (0.23 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HA VAL 42 14.85 +/- 0.17 0.002% * 1.0151% (1.00 10.00 0.02 0.02) = 0.000% T QG1 VAL 42 - HA PHE 55 12.62 +/- 0.33 0.005% * 0.2311% (0.23 10.00 0.02 0.02) = 0.000% T QB ALA 64 - HA PHE 55 12.31 +/- 0.77 0.006% * 0.0474% (0.05 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA VAL 42 17.55 +/- 1.22 0.001% * 0.0699% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 416 (0.15, 4.44, 60.39 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 86.8: * O T QG2 VAL 42 - HA VAL 42 2.41 +/- 0.35 99.918% * 99.6660% (0.80 10.00 4.00 86.76) = 100.000% kept QG2 VAL 75 - HA VAL 42 8.55 +/- 0.31 0.076% * 0.0805% (0.65 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - HA PHE 55 14.26 +/- 0.53 0.004% * 0.2346% (0.19 10.00 0.02 0.02) = 0.000% QG2 VAL 75 - HA PHE 55 16.15 +/- 0.47 0.002% * 0.0189% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.37 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 = 4.21, residual support = 86.8: * O T HA VAL 42 - HB VAL 42 2.95 +/- 0.16 98.742% * 97.9628% (0.87 10.00 4.21 86.76) = 99.998% kept T HA PHE 55 - HB2 LYS+ 112 7.38 +/- 0.86 0.556% * 0.3914% (0.35 10.00 0.02 2.23) = 0.002% HA ALA 110 - HB2 LYS+ 112 7.04 +/- 0.37 0.581% * 0.0192% (0.17 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB VAL 42 9.87 +/- 0.52 0.080% * 0.0594% (0.53 1.00 0.02 0.02) = 0.000% T HA PHE 55 - HB VAL 42 16.65 +/- 0.62 0.003% * 0.5546% (0.49 10.00 0.02 0.02) = 0.000% T HA VAL 42 - HB2 LYS+ 112 18.74 +/- 0.37 0.002% * 0.6913% (0.61 10.00 0.02 0.02) = 0.000% HA THR 46 - HB VAL 42 13.41 +/- 0.44 0.012% * 0.0515% (0.46 1.00 0.02 0.02) = 0.000% HA SER 37 - HB VAL 42 14.95 +/- 0.37 0.006% * 0.0594% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB VAL 42 14.19 +/- 0.54 0.009% * 0.0272% (0.24 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LYS+ 112 15.06 +/- 0.50 0.006% * 0.0364% (0.32 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 42 17.59 +/- 0.72 0.002% * 0.0368% (0.33 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LYS+ 112 21.37 +/- 0.83 0.001% * 0.0419% (0.37 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB2 LYS+ 112 20.01 +/- 0.81 0.001% * 0.0259% (0.23 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LYS+ 112 32.56 +/- 0.45 0.000% * 0.0419% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 418 (1.39, 1.39, 32.90 ppm): 2 diagonal assignments: * HB VAL 42 - HB VAL 42 (0.75) kept HB2 LYS+ 112 - HB2 LYS+ 112 (0.42) kept Peak 419 (0.37, 1.39, 32.90 ppm): 8 chemical-shift based assignments, quality = 0.792, support = 4.48, residual support = 103.3: * O T QG1 VAL 42 - HB VAL 42 2.12 +/- 0.02 80.142% * 65.1690% (0.84 10.00 4.21 86.76) = 89.113% kept O T HG2 LYS+ 112 - HB2 LYS+ 112 2.71 +/- 0.18 19.491% * 32.7352% (0.42 10.00 6.74 238.41) = 10.886% kept QB ALA 64 - HB VAL 42 5.34 +/- 0.50 0.363% * 0.0134% (0.17 1.00 0.02 0.02) = 0.000% T QG1 VAL 42 - HB2 LYS+ 112 13.35 +/- 0.34 0.001% * 0.4599% (0.59 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 14.04 +/- 0.57 0.001% * 0.4755% (0.61 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 14.98 +/- 0.39 0.001% * 0.6738% (0.87 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 16.51 +/- 1.20 0.000% * 0.4639% (0.60 10.00 0.02 0.02) = 0.000% QB ALA 64 - HB2 LYS+ 112 15.06 +/- 0.62 0.001% * 0.0094% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 420 (0.15, 1.39, 32.90 ppm): 4 chemical-shift based assignments, quality = 0.695, support = 4.13, residual support = 86.8: * O T QG2 VAL 42 - HB VAL 42 2.13 +/- 0.01 99.984% * 99.1635% (0.69 10.00 4.13 86.76) = 100.000% kept QG2 VAL 75 - HB VAL 42 9.27 +/- 0.41 0.015% * 0.0801% (0.56 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - HB2 LYS+ 112 14.72 +/- 0.48 0.001% * 0.6998% (0.49 10.00 0.02 0.02) = 0.000% QG2 VAL 75 - HB2 LYS+ 112 18.88 +/- 0.37 0.000% * 0.0565% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.84 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 = 4.21, residual support = 86.8: * O T HB VAL 42 - QG1 VAL 42 2.12 +/- 0.02 99.536% * 96.3200% (0.84 10.00 4.21 86.76) = 100.000% kept QB LEU 98 - QG1 VAL 42 6.16 +/- 0.41 0.179% * 0.0849% (0.74 1.00 0.02 0.40) = 0.000% HB3 LEU 73 - QG1 VAL 42 6.70 +/- 0.97 0.153% * 0.0889% (0.77 1.00 0.02 2.26) = 0.000% HG3 LYS+ 106 - QG1 VAL 42 7.82 +/- 0.27 0.041% * 0.0629% (0.55 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG1 VAL 42 8.19 +/- 0.54 0.032% * 0.0540% (0.47 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG1 VAL 42 13.35 +/- 0.34 0.002% * 0.7627% (0.66 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG1 VAL 42 9.54 +/- 1.34 0.020% * 0.0498% (0.43 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG1 VAL 42 10.24 +/- 0.65 0.009% * 0.0963% (0.84 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB ALA 47 14.04 +/- 0.57 0.001% * 0.6587% (0.57 10.00 0.02 0.02) = 0.000% T HB VAL 42 - QB ALA 47 14.98 +/- 0.39 0.001% * 0.8318% (0.72 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB ALA 47 10.48 +/- 0.41 0.007% * 0.0467% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG1 VAL 42 12.30 +/- 0.53 0.003% * 0.1025% (0.89 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG1 VAL 42 12.35 +/- 0.67 0.003% * 0.0849% (0.74 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 47 10.58 +/- 0.75 0.007% * 0.0296% (0.26 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB ALA 47 13.46 +/- 0.54 0.002% * 0.0768% (0.67 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 42 15.55 +/- 1.38 0.001% * 0.1072% (0.93 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG1 VAL 42 12.52 +/- 0.74 0.003% * 0.0343% (0.30 1.00 0.02 0.02) = 0.000% QB LEU 98 - QB ALA 47 15.98 +/- 0.24 0.001% * 0.0733% (0.64 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QB ALA 47 15.83 +/- 0.38 0.001% * 0.0543% (0.47 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QB ALA 47 17.29 +/- 1.03 0.000% * 0.0832% (0.72 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB ALA 47 21.67 +/- 2.05 0.000% * 0.0925% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QB ALA 47 21.37 +/- 0.82 0.000% * 0.0885% (0.77 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB ALA 47 19.88 +/- 0.77 0.000% * 0.0430% (0.37 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QB ALA 47 23.18 +/- 0.90 0.000% * 0.0733% (0.64 1.00 0.02 0.02) = 0.000% Distance limit 2.88 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 = 86.8: * O T QG2 VAL 42 - QG1 VAL 42 2.05 +/- 0.05 99.936% * 98.9960% (0.77 10.00 4.00 86.76) = 100.000% kept QG2 VAL 75 - QG1 VAL 42 7.44 +/- 0.30 0.045% * 0.0800% (0.62 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - QB ALA 47 13.12 +/- 0.59 0.002% * 0.8549% (0.67 10.00 0.02 0.02) = 0.000% QG2 VAL 75 - QB ALA 47 8.75 +/- 0.14 0.017% * 0.0691% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 425 (4.44, 0.15, 20.83 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 86.8: * O T HA VAL 42 - QG2 VAL 42 2.41 +/- 0.35 99.851% * 99.2010% (0.80 10.00 4.00 86.76) = 100.000% kept HA GLN 17 - QG2 VAL 42 9.24 +/- 0.87 0.108% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% T HA PHE 55 - QG2 VAL 42 14.26 +/- 0.53 0.004% * 0.5616% (0.45 10.00 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 42 12.01 +/- 0.76 0.016% * 0.0522% (0.42 1.00 0.02 0.02) = 0.000% HA SER 37 - QG2 VAL 42 12.39 +/- 0.41 0.007% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 VAL 42 11.87 +/- 0.53 0.011% * 0.0276% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 90 - QG2 VAL 42 15.23 +/- 0.59 0.003% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 3.17 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 = 86.8: * O T HB VAL 42 - QG2 VAL 42 2.13 +/- 0.01 99.274% * 98.4381% (0.69 10.00 4.13 86.76) = 99.999% kept QB LEU 98 - QG2 VAL 42 5.44 +/- 0.66 0.454% * 0.0867% (0.61 1.00 0.02 0.40) = 0.000% HB3 LEU 73 - QG2 VAL 42 7.35 +/- 1.18 0.155% * 0.0909% (0.64 1.00 0.02 2.26) = 0.000% HD3 LYS+ 121 - QG2 VAL 42 9.28 +/- 1.94 0.047% * 0.0509% (0.36 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QG2 VAL 42 8.40 +/- 0.76 0.030% * 0.0642% (0.45 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG2 VAL 42 9.57 +/- 1.07 0.018% * 0.0552% (0.39 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG2 VAL 42 10.36 +/- 0.85 0.009% * 0.0984% (0.69 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG2 VAL 42 14.72 +/- 0.48 0.001% * 0.7795% (0.55 10.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG2 VAL 42 11.27 +/- 0.84 0.005% * 0.1048% (0.74 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG2 VAL 42 11.28 +/- 1.01 0.005% * 0.0867% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 42 14.82 +/- 1.60 0.001% * 0.1095% (0.77 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG2 VAL 42 13.96 +/- 0.76 0.001% * 0.0350% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 427 (0.37, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.773, support = 4.0, residual support = 86.8: * O T QG1 VAL 42 - QG2 VAL 42 2.05 +/- 0.05 99.289% * 98.8869% (0.77 10.00 4.00 86.76) = 100.000% kept QB ALA 64 - QG2 VAL 42 5.27 +/- 0.76 0.709% * 0.0203% (0.16 1.00 0.02 0.02) = 0.000% T QB ALA 47 - QG2 VAL 42 13.12 +/- 0.59 0.002% * 1.0224% (0.80 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - QG2 VAL 42 13.67 +/- 1.11 0.001% * 0.0704% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 2.72 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 = 59.8: * O T HB VAL 43 - HA VAL 43 3.01 +/- 0.02 99.957% * 99.7401% (0.97 10.00 3.30 59.78) = 100.000% kept HB2 LYS+ 99 - HA VAL 43 12.45 +/- 0.53 0.021% * 0.1031% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA VAL 43 12.92 +/- 0.62 0.017% * 0.0544% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA VAL 43 15.55 +/- 0.36 0.005% * 0.1024% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 431 (0.76, 4.67, 60.29 ppm): 9 chemical-shift based assignments, quality = 0.886, support = 4.27, residual support = 58.2: * O T QG1 VAL 43 - HA VAL 43 2.58 +/- 0.07 58.398% * 95.4174% (0.90 10.00 4.36 59.78) = 97.009% kept QD2 LEU 73 - HA VAL 43 3.39 +/- 1.41 40.913% * 4.1982% (0.53 1.00 1.50 8.33) = 2.990% kept QG1 VAL 41 - HA VAL 43 6.46 +/- 0.66 0.271% * 0.1055% (0.99 1.00 0.02 1.11) = 0.000% QG2 VAL 18 - HA VAL 43 6.95 +/- 0.60 0.205% * 0.0731% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA VAL 43 8.33 +/- 0.66 0.076% * 0.0731% (0.69 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 43 8.49 +/- 0.42 0.060% * 0.0602% (0.57 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 43 8.28 +/- 0.31 0.057% * 0.0265% (0.25 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 43 11.24 +/- 0.40 0.010% * 0.0296% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA VAL 43 11.48 +/- 0.59 0.010% * 0.0164% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.40 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 = 59.8: * O T QG2 VAL 43 - HA VAL 43 2.31 +/- 0.09 99.362% * 98.9143% (0.69 10.00 3.00 59.78) = 99.994% kept T QD2 LEU 31 - HA VAL 43 5.67 +/- 0.40 0.516% * 1.0457% (0.73 10.00 0.02 0.02) = 0.005% QG2 VAL 83 - HA VAL 43 7.22 +/- 0.52 0.122% * 0.0400% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 5.23 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 = 59.8: * O T HA VAL 43 - HB VAL 43 3.01 +/- 0.02 99.945% * 99.8083% (0.97 10.00 3.30 59.78) = 100.000% kept HA HIS 22 - HB VAL 43 13.67 +/- 0.85 0.012% * 0.0799% (0.77 1.00 0.02 0.02) = 0.000% HA LEU 71 - HB VAL 43 11.15 +/- 0.22 0.039% * 0.0222% (0.21 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB VAL 43 16.60 +/- 0.32 0.004% * 0.0895% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 3.71, residual support = 59.8: * O T QG1 VAL 43 - HB VAL 43 2.13 +/- 0.01 98.416% * 97.7514% (0.87 10.00 3.71 59.78) = 99.998% kept T QG1 VAL 41 - HB VAL 43 7.02 +/- 0.88 0.127% * 1.0803% (0.96 10.00 0.02 1.11) = 0.001% QD2 LEU 73 - HB VAL 43 5.42 +/- 1.48 1.372% * 0.0573% (0.51 1.00 0.02 8.33) = 0.001% T QG2 VAL 18 - HB VAL 43 9.30 +/- 0.62 0.016% * 0.7487% (0.66 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB VAL 43 8.18 +/- 0.64 0.035% * 0.0749% (0.66 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 43 10.51 +/- 0.61 0.007% * 0.1682% (0.15 10.00 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 43 9.39 +/- 0.55 0.015% * 0.0617% (0.55 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 43 10.27 +/- 0.45 0.008% * 0.0272% (0.24 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 43 11.52 +/- 0.46 0.004% * 0.0303% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.78 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 = 59.8: * O T QG2 VAL 43 - HB VAL 43 2.13 +/- 0.01 99.438% * 98.9143% (0.66 10.00 2.89 59.78) = 99.996% kept T QD2 LEU 31 - HB VAL 43 5.68 +/- 0.48 0.334% * 1.0457% (0.70 10.00 0.02 0.02) = 0.004% QG2 VAL 83 - HB VAL 43 6.01 +/- 0.44 0.228% * 0.0400% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 437 (4.67, 0.76, 21.16 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 4.36, residual support = 59.8: * O T HA VAL 43 - QG1 VAL 43 2.58 +/- 0.07 99.849% * 99.8083% (0.90 10.00 4.36 59.78) = 100.000% kept HA LEU 71 - QG1 VAL 43 7.86 +/- 0.31 0.128% * 0.0222% (0.20 1.00 0.02 0.02) = 0.000% HA HIS 22 - QG1 VAL 43 11.39 +/- 0.66 0.015% * 0.0799% (0.72 1.00 0.02 0.02) = 0.000% HA ASN 69 - QG1 VAL 43 12.47 +/- 0.29 0.008% * 0.0895% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.25 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 = 3.71, residual support = 59.8: * O T HB VAL 43 - QG1 VAL 43 2.13 +/- 0.01 99.977% * 99.7401% (0.87 10.00 3.71 59.78) = 100.000% kept HB2 LYS+ 99 - QG1 VAL 43 8.96 +/- 0.39 0.019% * 0.1031% (0.89 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 43 13.29 +/- 0.31 0.002% * 0.1024% (0.89 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 43 12.51 +/- 0.68 0.003% * 0.0544% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 439 (0.76, 0.76, 21.16 ppm): 1 diagonal assignment: * QG1 VAL 43 - QG1 VAL 43 (0.80) kept Peak 440 (0.06, 0.76, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.615, support = 3.83, residual support = 59.7: * O T QG2 VAL 43 - QG1 VAL 43 2.08 +/- 0.03 90.856% * 98.9143% (0.62 10.00 3.84 59.78) = 99.898% kept T QD2 LEU 31 - QG1 VAL 43 3.26 +/- 0.44 8.732% * 1.0457% (0.65 10.00 0.02 0.02) = 0.101% QG2 VAL 83 - QG1 VAL 43 5.29 +/- 0.45 0.413% * 0.0400% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 442 (1.77, 0.06, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.663, support = 2.89, residual support = 59.8: * O T HB VAL 43 - QG2 VAL 43 2.13 +/- 0.01 99.643% * 99.3815% (0.66 10.00 2.89 59.78) = 99.999% kept T HB VAL 43 - QD2 LEU 31 5.68 +/- 0.48 0.335% * 0.2851% (0.19 10.00 0.02 0.02) = 0.001% QD LYS+ 81 - QG2 VAL 43 11.23 +/- 0.29 0.005% * 0.1021% (0.68 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG2 VAL 43 11.47 +/- 0.36 0.004% * 0.1028% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD2 LEU 31 10.73 +/- 0.71 0.007% * 0.0295% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 43 12.44 +/- 0.59 0.003% * 0.0542% (0.36 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 31 13.61 +/- 0.54 0.002% * 0.0293% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 31 13.02 +/- 0.93 0.002% * 0.0155% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.79 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 = 0.536, support = 4.18, residual support = 88.4: * O T QG1 VAL 43 - QG2 VAL 43 2.08 +/- 0.03 46.019% * 80.9559% (0.62 10.00 3.84 59.78) = 83.396% kept O T HG LEU 31 - QD2 LEU 31 2.11 +/- 0.02 41.614% * 17.7908% (0.14 10.00 5.89 232.76) = 16.573% kept T QG1 VAL 43 - QD2 LEU 31 3.26 +/- 0.44 4.540% * 0.2323% (0.18 10.00 0.02 0.02) = 0.024% QD2 LEU 73 - QG2 VAL 43 3.84 +/- 1.01 3.851% * 0.0475% (0.36 1.00 0.02 8.33) = 0.004% T HG LEU 31 - QG2 VAL 43 5.80 +/- 0.44 0.110% * 0.6201% (0.47 10.00 0.02 0.02) = 0.002% QG1 VAL 41 - QD2 LEU 31 4.00 +/- 0.77 2.257% * 0.0257% (0.20 1.00 0.02 0.02) = 0.001% QD2 LEU 73 - QD2 LEU 31 3.91 +/- 0.46 1.326% * 0.0136% (0.10 1.00 0.02 3.23) = 0.000% QG1 VAL 41 - QG2 VAL 43 6.10 +/- 0.63 0.100% * 0.0895% (0.68 1.00 0.02 1.11) = 0.000% QG2 THR 46 - QG2 VAL 43 6.83 +/- 0.33 0.038% * 0.0511% (0.39 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - QG2 VAL 43 7.27 +/- 0.54 0.028% * 0.0620% (0.47 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QG2 VAL 43 7.23 +/- 0.44 0.027% * 0.0225% (0.17 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 31 6.25 +/- 0.42 0.069% * 0.0065% (0.05 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - QD2 LEU 31 9.32 +/- 0.46 0.006% * 0.0178% (0.14 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 10.24 +/- 0.32 0.003% * 0.0251% (0.19 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - QG2 VAL 43 10.24 +/- 0.54 0.003% * 0.0139% (0.11 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD2 LEU 31 10.35 +/- 0.43 0.003% * 0.0147% (0.11 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - QD2 LEU 31 10.13 +/- 0.59 0.004% * 0.0040% (0.03 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD2 LEU 31 14.02 +/- 0.42 0.000% * 0.0072% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 444 (0.06, 0.06, 21.48 ppm): 2 diagonal assignments: * QG2 VAL 43 - QG2 VAL 43 (0.47) kept QD2 LEU 31 - QD2 LEU 31 (0.14) kept Peak 445 (4.29, 4.29, 51.33 ppm): 1 diagonal assignment: * HA ASP- 44 - HA ASP- 44 (1.00) kept Peak 446 (2.27, 4.29, 51.33 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.68, residual support = 35.0: * O T HB2 ASP- 44 - HA ASP- 44 2.93 +/- 0.17 99.598% * 97.1917% (1.00 10.00 2.68 35.04) = 100.000% kept HB3 PHE 72 - HA ASP- 44 8.46 +/- 1.05 0.248% * 0.0953% (0.98 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASP- 44 15.45 +/- 1.18 0.005% * 0.9527% (0.98 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 44 9.79 +/- 0.50 0.079% * 0.0629% (0.65 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASP- 44 10.69 +/- 0.42 0.046% * 0.0919% (0.95 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASP- 44 16.68 +/- 1.62 0.003% * 0.9698% (1.00 10.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 44 12.75 +/- 0.59 0.016% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA ASP- 44 23.95 +/- 2.56 0.000% * 0.5895% (0.61 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 44 16.19 +/- 0.66 0.004% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 447 (1.34, 4.29, 51.33 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 35.0: * O T HB3 ASP- 44 - HA ASP- 44 2.65 +/- 0.26 99.243% * 98.4998% (1.00 10.00 3.31 35.04) = 99.999% kept T QB ALA 84 - HA ASP- 44 8.50 +/- 0.30 0.112% * 0.7887% (0.80 10.00 0.02 0.02) = 0.001% HB3 PRO 93 - HA ASP- 44 6.97 +/- 0.48 0.413% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ASP- 44 8.66 +/- 0.55 0.094% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ASP- 44 9.22 +/- 0.44 0.062% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASP- 44 10.62 +/- 1.05 0.032% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASP- 44 10.60 +/- 0.41 0.026% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ASP- 44 14.04 +/- 0.45 0.005% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASP- 44 13.98 +/- 0.37 0.005% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA ASP- 44 17.35 +/- 0.92 0.002% * 0.0951% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ASP- 44 15.99 +/- 0.60 0.002% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASP- 44 15.46 +/- 0.37 0.003% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ASP- 44 20.17 +/- 0.47 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 448 (4.29, 2.27, 38.87 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.68, residual support = 35.0: * O T HA ASP- 44 - HB2 ASP- 44 2.93 +/- 0.17 98.907% * 98.1053% (1.00 10.00 2.68 35.04) = 100.000% kept HA ALA 57 - HB2 ASP- 44 6.81 +/- 0.72 1.029% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ASP- 44 11.85 +/- 0.45 0.025% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 44 13.21 +/- 0.30 0.012% * 0.0928% (0.95 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ASP- 44 17.00 +/- 1.27 0.003% * 0.3682% (0.38 10.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ASP- 44 15.39 +/- 0.37 0.005% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ASP- 44 14.84 +/- 0.41 0.006% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ASP- 44 24.38 +/- 2.69 0.000% * 0.9789% (1.00 10.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 ASP- 44 15.39 +/- 0.52 0.005% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 ASP- 44 16.39 +/- 0.49 0.003% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ASP- 44 16.16 +/- 0.23 0.004% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 44 22.64 +/- 1.70 0.001% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 449 (2.27, 2.27, 38.87 ppm): 1 diagonal assignment: * HB2 ASP- 44 - HB2 ASP- 44 (1.00) kept Peak 450 (1.34, 2.27, 38.87 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 2.3, residual support = 35.0: * O T HB3 ASP- 44 - HB2 ASP- 44 1.75 +/- 0.00 99.959% * 99.2040% (1.00 10.00 2.30 35.04) = 100.000% kept HB2 LEU 63 - HB2 ASP- 44 7.34 +/- 0.71 0.022% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB2 ASP- 44 8.05 +/- 0.55 0.012% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 44 10.07 +/- 0.28 0.003% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 44 10.81 +/- 0.44 0.002% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 ASP- 44 11.45 +/- 1.02 0.001% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 ASP- 44 14.39 +/- 0.47 0.000% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 ASP- 44 15.70 +/- 0.49 0.000% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB2 ASP- 44 12.92 +/- 0.23 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 ASP- 44 16.86 +/- 1.14 0.000% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 ASP- 44 16.40 +/- 0.52 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 44 15.88 +/- 0.45 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 ASP- 44 20.29 +/- 0.48 0.000% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.29, 1.34, 38.87 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 35.0: * O T HA ASP- 44 - HB3 ASP- 44 2.65 +/- 0.26 99.113% * 99.3093% (1.00 10.00 3.31 35.04) = 100.000% kept HA ALA 57 - HB3 ASP- 44 6.23 +/- 0.80 0.839% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - HB3 ASP- 44 11.14 +/- 0.60 0.023% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 44 13.53 +/- 0.60 0.006% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 ASP- 44 14.90 +/- 0.46 0.004% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB3 ASP- 44 14.65 +/- 0.70 0.005% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 ASP- 44 14.35 +/- 0.55 0.004% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 ASP- 44 15.99 +/- 0.21 0.002% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 44 18.12 +/- 1.71 0.002% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 ASP- 44 17.43 +/- 0.38 0.001% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 44 25.46 +/- 3.05 0.000% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 44 23.75 +/- 2.13 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 452 (2.27, 1.34, 38.87 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.3, residual support = 35.0: * O T HB2 ASP- 44 - HB3 ASP- 44 1.75 +/- 0.00 99.966% * 99.4398% (1.00 10.00 2.30 35.04) = 100.000% kept HB3 PHE 72 - HB3 ASP- 44 7.53 +/- 1.14 0.027% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 44 9.62 +/- 0.96 0.004% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB3 ASP- 44 11.82 +/- 0.61 0.001% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 ASP- 44 14.68 +/- 1.17 0.000% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 ASP- 44 15.50 +/- 1.97 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 44 13.09 +/- 1.05 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 44 16.47 +/- 0.97 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QB MET 11 - HB3 ASP- 44 23.09 +/- 2.75 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.67 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 = 77.3: * O T HB2 PHE 45 - HA PHE 45 3.08 +/- 0.00 99.370% * 99.8680% (1.00 10.00 3.31 77.27) = 100.000% kept HB2 CYS 21 - HA PHE 45 7.31 +/- 0.62 0.624% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HA PHE 45 15.84 +/- 0.36 0.005% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 456 (2.42, 4.86, 58.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 77.3: * O T HB3 PHE 45 - HA PHE 45 2.56 +/- 0.02 99.965% * 99.6736% (1.00 10.00 4.00 77.27) = 100.000% kept HB VAL 107 - HA PHE 45 11.09 +/- 0.26 0.015% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA PHE 45 11.85 +/- 0.47 0.011% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA PHE 45 13.92 +/- 0.74 0.004% * 0.0997% (1.00 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA PHE 45 17.14 +/- 0.53 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA PHE 45 15.01 +/- 0.76 0.003% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA PHE 45 17.05 +/- 1.03 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.23 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 = 77.3: * O T HA PHE 45 - HB2 PHE 45 3.08 +/- 0.00 99.987% * 99.9145% (1.00 10.00 3.31 77.27) = 100.000% kept HA VAL 41 - HB2 PHE 45 14.05 +/- 0.20 0.011% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - HB2 PHE 45 18.59 +/- 0.48 0.002% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 458 (3.05, 3.05, 39.30 ppm): 1 diagonal assignment: * HB2 PHE 45 - HB2 PHE 45 (1.00) kept Peak 459 (2.42, 3.05, 39.30 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.3: * O T HB3 PHE 45 - HB2 PHE 45 1.75 +/- 0.00 99.993% * 99.6736% (1.00 10.00 3.31 77.27) = 100.000% kept HB VAL 107 - HB2 PHE 45 9.50 +/- 0.35 0.004% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 PHE 45 10.93 +/- 0.34 0.002% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 PHE 45 13.22 +/- 0.89 0.001% * 0.0997% (1.00 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 PHE 45 19.10 +/- 0.45 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 PHE 45 15.65 +/- 0.67 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 45 18.31 +/- 1.08 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.68 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 = 77.3: * O T HA PHE 45 - HB3 PHE 45 2.56 +/- 0.02 99.997% * 99.9145% (1.00 10.00 4.00 77.27) = 100.000% kept HA VAL 41 - HB3 PHE 45 14.72 +/- 0.14 0.003% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - HB3 PHE 45 20.04 +/- 0.50 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 77.3: * O T HB2 PHE 45 - HB3 PHE 45 1.75 +/- 0.00 99.993% * 99.8680% (1.00 10.00 3.31 77.27) = 100.000% kept HB2 CYS 21 - HB3 PHE 45 8.92 +/- 0.68 0.006% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 PHE 45 15.11 +/- 0.51 0.000% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.64 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 2.51 +/- 0.10 99.993% * 98.0423% (1.00 10.00 3.00 34.52) = 100.000% kept HA LYS+ 112 - HA THR 46 13.49 +/- 0.35 0.004% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% T HB THR 46 - HA SER 13 23.21 +/- 1.63 0.000% * 0.5934% (0.61 10.00 0.02 0.02) = 0.000% T HB THR 46 - HA SER 37 25.31 +/- 0.80 0.000% * 0.9714% (0.99 10.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 37 16.90 +/- 0.67 0.001% * 0.0871% (0.89 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA THR 46 18.95 +/- 0.73 0.001% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 13 21.51 +/- 1.72 0.000% * 0.0532% (0.54 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 37 29.72 +/- 0.43 0.000% * 0.0628% (0.64 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 13 30.10 +/- 1.32 0.000% * 0.0384% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 3.14 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 +/- 0.10 98.481% * 97.3989% (1.00 10.00 3.00 34.52) = 99.999% kept QG1 VAL 41 - HA SER 37 7.45 +/- 0.89 0.795% * 0.0624% (0.64 1.00 0.02 0.02) = 0.001% QG2 VAL 18 - HA THR 46 9.47 +/- 0.77 0.170% * 0.0955% (0.98 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA SER 13 9.54 +/- 1.37 0.261% * 0.0492% (0.51 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA THR 46 10.59 +/- 0.07 0.076% * 0.0814% (0.84 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA SER 37 12.38 +/- 0.68 0.032% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 37 12.36 +/- 0.56 0.031% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 13 12.71 +/- 1.04 0.029% * 0.0578% (0.59 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA THR 46 13.31 +/- 0.57 0.020% * 0.0814% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 37 12.96 +/- 0.59 0.024% * 0.0663% (0.68 1.00 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 13 19.14 +/- 1.66 0.002% * 0.5895% (0.61 10.00 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 37 21.27 +/- 0.76 0.001% * 0.9651% (0.99 10.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA SER 13 13.96 +/- 1.98 0.021% * 0.0381% (0.39 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 37 15.93 +/- 0.56 0.007% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA THR 46 15.04 +/- 0.63 0.010% * 0.0630% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA SER 37 13.07 +/- 0.58 0.023% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 13 16.62 +/- 1.23 0.006% * 0.0492% (0.51 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA THR 46 18.21 +/- 0.48 0.003% * 0.0669% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA THR 46 16.70 +/- 0.50 0.005% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 13 21.63 +/- 1.35 0.001% * 0.0405% (0.42 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA SER 13 19.19 +/- 2.01 0.003% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 5.47 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 2.51 +/- 0.10 99.963% * 98.0777% (1.00 10.00 3.00 34.52) = 100.000% kept HA PRO 58 - HB THR 46 10.39 +/- 0.91 0.026% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB THR 46 13.99 +/- 0.81 0.004% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB THR 46 12.94 +/- 0.36 0.006% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% T HA SER 13 - HB THR 46 23.21 +/- 1.63 0.000% * 0.6345% (0.65 10.00 0.02 0.02) = 0.000% T HA SER 37 - HB THR 46 25.31 +/- 0.80 0.000% * 0.9721% (0.99 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB THR 46 17.80 +/- 0.77 0.001% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB THR 46 19.18 +/- 0.38 0.001% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 467 (3.44, 3.44, 70.99 ppm): 1 diagonal assignment: * HB THR 46 - HB THR 46 (1.00) kept Peak 468 (0.75, 3.44, 70.99 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T QG2 THR 46 - HB THR 46 2.17 +/- 0.01 99.924% * 99.5878% (1.00 10.00 3.00 34.52) = 100.000% kept QG2 VAL 18 - HB THR 46 7.68 +/- 0.73 0.061% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB THR 46 10.25 +/- 0.35 0.009% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB THR 46 11.76 +/- 0.66 0.004% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HB THR 46 14.29 +/- 0.63 0.001% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HB THR 46 18.23 +/- 0.59 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB THR 46 16.13 +/- 0.75 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 469 (4.42, 0.75, 18.88 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HA THR 46 - QG2 THR 46 3.20 +/- 0.10 99.771% * 98.0777% (1.00 10.00 3.00 34.52) = 100.000% kept HA PRO 58 - QG2 THR 46 10.06 +/- 0.71 0.128% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - QG2 THR 46 12.07 +/- 0.79 0.038% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 42 - QG2 THR 46 11.66 +/- 0.49 0.044% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% T HA SER 13 - QG2 THR 46 19.14 +/- 1.66 0.002% * 0.6345% (0.65 10.00 0.02 0.02) = 0.000% T HA SER 37 - QG2 THR 46 21.27 +/- 0.76 0.001% * 0.9721% (0.99 10.00 0.02 0.02) = 0.000% HA GLU- 15 - QG2 THR 46 14.88 +/- 0.70 0.011% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG2 THR 46 16.72 +/- 0.48 0.005% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 470 (3.44, 0.75, 18.88 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HB THR 46 - QG2 THR 46 2.17 +/- 0.01 99.998% * 99.8459% (1.00 10.00 3.00 34.52) = 100.000% kept HA LYS+ 112 - QG2 THR 46 13.50 +/- 0.51 0.002% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - QG2 THR 46 16.57 +/- 0.63 0.001% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 471 (0.75, 0.75, 18.88 ppm): 1 diagonal assignment: * QG2 THR 46 - QG2 THR 46 (1.00) kept Peak 472 (4.56, 4.56, 52.00 ppm): 1 diagonal assignment: * HA ALA 47 - HA ALA 47 (1.00) kept Peak 473 (0.37, 4.56, 52.00 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.0, residual support = 9.93: * O T QB ALA 47 - HA ALA 47 2.15 +/- 0.00 99.997% * 99.0048% (0.95 10.00 2.00 9.93) = 100.000% kept T QG1 VAL 42 - HA ALA 47 13.15 +/- 0.31 0.002% * 0.9079% (0.87 10.00 0.02 0.02) = 0.000% QB ALA 64 - HA ALA 47 14.66 +/- 0.47 0.001% * 0.0323% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA ALA 47 17.31 +/- 1.21 0.000% * 0.0551% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.90 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 = 0.935, support = 2.05, residual support = 9.94: * O T HA ALA 47 - QB ALA 47 2.15 +/- 0.00 81.313% * 90.3487% (0.95 10.00 2.00 9.93) = 97.921% kept HA CYS 50 - QB ALA 47 2.78 +/- 0.12 18.061% * 8.6373% (0.42 1.00 4.26 10.57) = 2.079% kept HA TRP 49 - QB ALA 47 4.92 +/- 0.01 0.571% * 0.0251% (0.26 1.00 0.02 16.97) = 0.000% HA VAL 108 - QG1 VAL 42 8.71 +/- 0.20 0.019% * 0.0678% (0.71 1.00 0.02 0.02) = 0.000% T HA ALA 47 - QG1 VAL 42 13.15 +/- 0.31 0.002% * 0.6920% (0.72 10.00 0.02 0.02) = 0.000% HA VAL 108 - QB ALA 47 9.54 +/- 0.40 0.011% * 0.0886% (0.93 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QB ALA 47 9.17 +/- 0.57 0.015% * 0.0371% (0.39 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QG1 VAL 42 12.21 +/- 0.26 0.002% * 0.0284% (0.30 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 42 12.98 +/- 0.30 0.002% * 0.0310% (0.32 1.00 0.02 0.02) = 0.000% HA CYS 21 - QG1 VAL 42 11.64 +/- 0.49 0.003% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB ALA 47 13.14 +/- 0.37 0.002% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 42 17.16 +/- 0.30 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.95 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 +/- 0.09 99.262% * 95.8874% (1.00 10.00 1.93 9.77) = 99.998% kept T QB SER 85 - HB2 SER 82 5.40 +/- 0.19 0.610% * 0.2647% (0.27 10.00 0.02 2.00) = 0.002% HA2 GLY 51 - HA SER 48 8.91 +/- 0.04 0.030% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA VAL 70 9.22 +/- 2.00 0.066% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% T QB SER 48 - HB2 SER 82 14.22 +/- 0.54 0.002% * 0.4365% (0.44 10.00 0.02 0.02) = 0.000% T QB SER 85 - HA SER 48 15.29 +/- 0.65 0.001% * 0.6021% (0.61 10.00 0.02 0.02) = 0.000% HB THR 94 - HA SER 48 13.25 +/- 0.30 0.003% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA VAL 70 10.53 +/- 0.62 0.012% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 SER 82 14.05 +/- 0.28 0.002% * 0.0428% (0.43 1.00 0.02 0.02) = 0.000% T QB SER 117 - HA VAL 70 17.55 +/- 0.50 0.001% * 0.1463% (0.15 10.00 0.02 0.02) = 0.000% T QB SER 117 - HA SER 48 22.91 +/- 0.30 0.000% * 0.6422% (0.65 10.00 0.02 0.02) = 0.000% T HA2 GLY 16 - HA SER 48 23.88 +/- 0.92 0.000% * 0.6021% (0.61 10.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA VAL 70 14.47 +/- 0.86 0.002% * 0.0214% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA VAL 70 14.33 +/- 0.64 0.002% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% HA PHE 60 - HA VAL 70 11.34 +/- 0.44 0.007% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% T QB SER 48 - HA VAL 70 24.37 +/- 0.41 0.000% * 0.2262% (0.23 10.00 0.02 0.02) = 0.000% T QB SER 85 - HA VAL 70 22.72 +/- 0.32 0.000% * 0.1372% (0.14 10.00 0.02 0.02) = 0.000% T QB SER 117 - HB2 SER 82 26.05 +/- 0.41 0.000% * 0.2824% (0.28 10.00 0.02 0.02) = 0.000% HA PHE 60 - HA SER 48 16.91 +/- 0.55 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB THR 94 - HA VAL 70 18.63 +/- 0.33 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 48 21.98 +/- 0.74 0.000% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 SER 82 23.23 +/- 0.63 0.000% * 0.0391% (0.39 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 48 27.13 +/- 0.40 0.000% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 48 28.88 +/- 0.35 0.000% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 SER 82 30.34 +/- 0.52 0.000% * 0.0413% (0.42 1.00 0.02 0.02) = 0.000% HA PHE 60 - HB2 SER 82 22.48 +/- 0.51 0.000% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HA VAL 70 27.07 +/- 0.48 0.000% * 0.0203% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 SER 82 28.42 +/- 0.90 0.000% * 0.0265% (0.27 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 SER 82 31.11 +/- 0.30 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 SER 82 28.54 +/- 0.67 0.000% * 0.0230% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 478 (3.99, 3.94, 63.31 ppm): 1 diagonal assignment: QB SER 85 - QB SER 85 (0.03) kept Reference assignment not found: HA SER 48 - QB SER 48 Peak 479 (3.94, 3.94, 63.31 ppm): 3 diagonal assignments: * QB SER 48 - QB SER 48 (1.00) kept QB SER 117 - QB SER 117 (0.17) kept QB SER 85 - QB SER 85 (0.15) kept Peak 480 (4.58, 4.58, 54.06 ppm): 2 diagonal assignments: * HA TRP 49 - HA TRP 49 (1.00) kept HA CYS 50 - HA CYS 50 (0.89) kept Peak 481 (3.69, 4.58, 54.06 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.79, residual support = 73.0: * O T HB2 TRP 49 - HA TRP 49 2.37 +/- 0.01 99.350% * 96.9997% (1.00 10.00 3.79 73.02) = 99.994% kept T HB2 TRP 49 - HA CYS 50 5.51 +/- 0.05 0.631% * 0.9143% (0.94 10.00 0.02 3.93) = 0.006% T HA2 GLY 109 - HA CYS 50 12.55 +/- 0.88 0.005% * 0.7321% (0.75 10.00 0.02 0.02) = 0.000% T HA2 GLY 109 - HA TRP 49 16.92 +/- 0.94 0.001% * 0.7767% (0.80 10.00 0.02 0.02) = 0.000% HA ALA 84 - HA CYS 50 13.59 +/- 0.48 0.003% * 0.0865% (0.89 1.00 0.02 0.02) = 0.000% HA VAL 75 - HA CYS 50 11.70 +/- 0.45 0.007% * 0.0124% (0.13 1.00 0.02 0.02) = 0.000% HA ALA 84 - HA TRP 49 16.86 +/- 0.39 0.001% * 0.0918% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA CYS 50 18.54 +/- 0.44 0.000% * 0.0906% (0.93 1.00 0.02 0.02) = 0.000% HA VAL 75 - HA TRP 49 14.53 +/- 0.52 0.002% * 0.0131% (0.14 1.00 0.02 0.02) = 0.000% HA THR 118 - HA CYS 50 20.35 +/- 0.31 0.000% * 0.0906% (0.93 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA TRP 49 23.75 +/- 0.43 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% HA THR 118 - HA TRP 49 25.63 +/- 0.32 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.91 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 = 3.79, residual support = 73.0: * O T HB3 TRP 49 - HA TRP 49 2.47 +/- 0.01 99.465% * 98.8838% (0.84 10.00 3.79 73.02) = 99.995% kept T HB3 TRP 49 - HA CYS 50 5.93 +/- 0.05 0.527% * 0.9320% (0.79 10.00 0.02 3.93) = 0.005% HB3 PHE 59 - HA CYS 50 12.28 +/- 0.32 0.007% * 0.0893% (0.75 1.00 0.02 0.02) = 0.000% HB3 PHE 59 - HA TRP 49 17.28 +/- 0.32 0.001% * 0.0948% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 483 (4.58, 3.69, 29.61 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.79, residual support = 73.0: * O T HA TRP 49 - HB2 TRP 49 2.37 +/- 0.01 99.275% * 97.9260% (1.00 10.00 3.79 73.02) = 99.994% kept T HA CYS 50 - HB2 TRP 49 5.51 +/- 0.05 0.630% * 0.9263% (0.95 10.00 0.02 3.93) = 0.006% HA ALA 47 - HB2 TRP 49 7.60 +/- 0.02 0.091% * 0.0272% (0.28 1.00 0.02 16.97) = 0.000% T HA1 GLY 109 - HB2 TRP 49 14.22 +/- 0.86 0.002% * 0.9451% (0.97 10.00 0.02 0.02) = 0.000% HA CYS 21 - HB2 TRP 49 20.09 +/- 0.65 0.000% * 0.0926% (0.95 1.00 0.02 0.02) = 0.000% HA VAL 108 - HB2 TRP 49 15.93 +/- 0.58 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 TRP 49 30.75 +/- 0.34 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.16 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 = 73.0: * O T HB3 TRP 49 - HB2 TRP 49 1.75 +/- 0.00 100.000% * 99.9042% (0.84 10.00 3.00 73.02) = 100.000% kept HB3 PHE 59 - HB2 TRP 49 17.19 +/- 0.38 0.000% * 0.0958% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.50 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 = 3.79, residual support = 73.0: * O T HA TRP 49 - HB3 TRP 49 2.47 +/- 0.01 99.224% * 98.7661% (0.84 10.00 3.79 73.02) = 99.995% kept T HA CYS 50 - HB3 TRP 49 5.93 +/- 0.05 0.526% * 0.9343% (0.79 10.00 0.02 3.93) = 0.005% HA ALA 47 - HB3 TRP 49 6.73 +/- 0.04 0.245% * 0.0275% (0.23 1.00 0.02 16.97) = 0.000% HA1 GLY 109 - HB3 TRP 49 14.55 +/- 0.89 0.003% * 0.0953% (0.81 1.00 0.02 0.02) = 0.000% HA CYS 21 - HB3 TRP 49 19.40 +/- 0.66 0.000% * 0.0934% (0.79 1.00 0.02 0.02) = 0.000% HA VAL 108 - HB3 TRP 49 16.11 +/- 0.60 0.001% * 0.0195% (0.17 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB3 TRP 49 30.44 +/- 0.37 0.000% * 0.0639% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 73.0: * O T HB2 TRP 49 - HB3 TRP 49 1.75 +/- 0.00 99.999% * 99.6151% (0.84 10.00 3.00 73.02) = 100.000% kept HA ALA 84 - HB3 TRP 49 16.20 +/- 0.39 0.000% * 0.0942% (0.79 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - HB3 TRP 49 16.04 +/- 1.04 0.000% * 0.0798% (0.67 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB3 TRP 49 15.15 +/- 0.38 0.000% * 0.0135% (0.11 1.00 0.02 0.02) = 0.000% HA ILE 119 - HB3 TRP 49 24.32 +/- 0.51 0.000% * 0.0987% (0.83 1.00 0.02 0.02) = 0.000% HA THR 118 - HB3 TRP 49 25.75 +/- 0.46 0.000% * 0.0987% (0.83 1.00 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 488 (3.15, 3.15, 29.61 ppm): 1 diagonal assignment: * HB3 TRP 49 - HB3 TRP 49 (0.70) kept Peak 489 (4.58, 4.58, 54.04 ppm): 2 diagonal assignments: * HA CYS 50 - HA CYS 50 (1.00) kept HA TRP 49 - HA TRP 49 (0.89) kept Peak 490 (2.80, 4.58, 54.04 ppm): 10 chemical-shift based assignments, quality = 0.999, support = 1.63, residual support = 7.18: * O T QB CYS 50 - HA CYS 50 2.20 +/- 0.06 98.576% * 45.9006% (1.00 10.00 1.61 7.23) = 98.464% kept T QB CYS 50 - HA TRP 49 4.63 +/- 0.26 1.311% * 53.8242% (0.94 10.00 3.14 3.93) = 1.536% kept QE LYS+ 74 - HA CYS 50 7.93 +/- 0.70 0.056% * 0.0570% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA TRP 49 8.80 +/- 0.80 0.029% * 0.0184% (0.32 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA CYS 50 9.12 +/- 0.85 0.023% * 0.0195% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA TRP 49 11.68 +/- 0.77 0.005% * 0.0537% (0.94 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HA CYS 50 16.17 +/- 0.73 0.001% * 0.0195% (0.34 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HA TRP 49 20.40 +/- 0.78 0.000% * 0.0184% (0.32 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HA CYS 50 27.46 +/- 0.64 0.000% * 0.0457% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HA TRP 49 31.87 +/- 0.73 0.000% * 0.0431% (0.75 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 491 (4.58, 2.80, 44.93 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 1.63, residual support = 7.18: * O T HA CYS 50 - QB CYS 50 2.20 +/- 0.06 97.748% * 45.8580% (1.00 10.00 1.61 7.23) = 98.458% kept T HA TRP 49 - QB CYS 50 4.63 +/- 0.26 1.300% * 53.9688% (0.95 10.00 3.14 3.93) = 1.541% kept HA ALA 47 - QB CYS 50 4.81 +/- 0.20 0.941% * 0.0256% (0.45 1.00 0.02 10.57) = 0.001% HA1 GLY 109 - QB CYS 50 11.80 +/- 0.68 0.004% * 0.0569% (1.00 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB CYS 50 13.43 +/- 0.60 0.002% * 0.0457% (0.80 1.00 0.02 0.02) = 0.000% HA VAL 108 - QB CYS 50 11.74 +/- 0.58 0.004% * 0.0195% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - QB CYS 50 23.45 +/- 0.52 0.000% * 0.0256% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.44 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 = 7.17, residual support = 211.3: * O T HA PRO 52 - HD2 PRO 52 3.98 +/- 0.00 98.723% * 99.8323% (1.00 10.00 7.17 211.30) = 100.000% kept HA ALA 91 - HD2 PRO 52 8.58 +/- 0.56 1.070% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HD2 PRO 52 11.65 +/- 0.54 0.162% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 107 - HD2 PRO 52 14.71 +/- 0.51 0.039% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - HD2 PRO 52 20.19 +/- 0.52 0.006% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.21 A, kept. Peak 494 (2.63, 3.98, 51.93 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.59, residual support = 211.3: * O T HB2 PRO 52 - HD2 PRO 52 3.85 +/- 0.00 99.977% * 99.5699% (1.00 10.00 6.59 211.30) = 100.000% kept T HG2 MET 96 - HD2 PRO 52 18.36 +/- 0.49 0.009% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HD2 PRO 52 16.98 +/- 0.72 0.014% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.15 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 = 6.71, residual support = 211.3: * O T HB3 PRO 52 - HD2 PRO 52 4.04 +/- 0.00 83.978% * 98.1836% (1.00 10.00 6.71 211.30) = 99.993% kept HG2 ARG+ 54 - HD2 PRO 52 6.04 +/- 0.55 8.587% * 0.0368% (0.38 1.00 0.02 0.02) = 0.004% HG2 PRO 93 - HD2 PRO 52 6.19 +/- 0.55 7.281% * 0.0303% (0.31 1.00 0.02 1.21) = 0.003% T QB LYS+ 81 - HD2 PRO 52 14.30 +/- 0.77 0.046% * 0.1515% (0.15 10.00 0.02 0.02) = 0.000% T HG LEU 123 - HD2 PRO 52 22.90 +/- 0.75 0.003% * 0.9818% (1.00 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 PRO 52 12.92 +/- 0.61 0.082% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HD2 PRO 52 24.86 +/- 0.52 0.002% * 0.2448% (0.25 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 PRO 52 19.58 +/- 0.66 0.007% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 52 21.64 +/- 0.36 0.004% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 52 23.05 +/- 0.50 0.002% * 0.0750% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 PRO 52 20.38 +/- 0.77 0.005% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 PRO 52 23.21 +/- 0.41 0.002% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 PRO 52 27.54 +/- 0.71 0.001% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 52 24.83 +/- 0.33 0.002% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.17 A, kept. Peak 496 (2.32, 3.98, 51.93 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.57, residual support = 211.3: * O T HG2 PRO 52 - HD2 PRO 52 2.38 +/- 0.20 99.110% * 99.6094% (1.00 10.00 6.57 211.30) = 99.999% kept HG2 MET 92 - HD2 PRO 52 5.34 +/- 0.51 0.880% * 0.0644% (0.65 1.00 0.02 0.02) = 0.001% QG GLU- 114 - HD2 PRO 52 12.88 +/- 1.01 0.005% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HD2 PRO 52 14.72 +/- 0.61 0.002% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HD2 PRO 52 13.89 +/- 0.42 0.003% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 52 27.05 +/- 0.66 0.000% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HD2 PRO 52 33.29 +/- 0.62 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 497 (2.08, 3.98, 51.93 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.57, residual support = 211.3: * O T HG3 PRO 52 - HD2 PRO 52 2.78 +/- 0.20 98.149% * 98.5427% (1.00 10.00 6.57 211.30) = 99.999% kept HB2 PRO 93 - HD2 PRO 52 5.70 +/- 0.64 1.835% * 0.0304% (0.31 1.00 0.02 1.21) = 0.001% T HG2 PRO 58 - HD2 PRO 52 12.14 +/- 0.50 0.016% * 0.9854% (1.00 10.00 0.02 0.02) = 0.000% T QB GLN 32 - HD2 PRO 52 25.87 +/- 0.60 0.000% * 0.1950% (0.20 10.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 52 27.34 +/- 1.88 0.000% * 0.0977% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 52 20.87 +/- 1.34 0.001% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 52 35.48 +/- 3.77 0.000% * 0.0966% (0.98 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 52 27.76 +/- 0.94 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 498 (3.98, 3.98, 51.93 ppm): 1 diagonal assignment: * HD2 PRO 52 - HD2 PRO 52 (1.00) kept Peak 499 (4.51, 4.51, 65.44 ppm): 1 diagonal assignment: * HA PRO 52 - HA PRO 52 (1.00) kept Peak 500 (2.63, 4.51, 65.44 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.11, residual support = 211.3: * O T HB2 PRO 52 - HA PRO 52 2.73 +/- 0.00 99.996% * 99.5699% (1.00 10.00 5.11 211.30) = 100.000% kept T HG2 MET 96 - HA PRO 52 19.31 +/- 0.58 0.001% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HA PRO 52 15.50 +/- 0.85 0.003% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 501 (1.84, 4.51, 65.44 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.11, residual support = 211.3: * O T HB3 PRO 52 - HA PRO 52 2.30 +/- 0.00 96.197% * 99.2796% (1.00 10.00 6.11 211.30) = 99.999% kept HG2 ARG+ 54 - HA PRO 52 5.09 +/- 1.10 3.356% * 0.0373% (0.38 1.00 0.02 0.02) = 0.001% HG2 PRO 93 - HA PRO 52 5.69 +/- 0.31 0.445% * 0.0306% (0.31 1.00 0.02 1.21) = 0.000% T QB LYS+ 81 - HA PRO 52 17.46 +/- 0.83 0.001% * 0.1532% (0.15 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA PRO 52 15.62 +/- 0.89 0.001% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 52 18.51 +/- 0.72 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 52 21.05 +/- 0.85 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 52 22.33 +/- 0.35 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 52 19.67 +/- 0.71 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 52 24.09 +/- 0.46 0.000% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA PRO 52 23.73 +/- 0.39 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA PRO 52 26.97 +/- 0.85 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 52 26.38 +/- 0.52 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 52 25.13 +/- 0.33 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 502 (2.32, 4.51, 65.44 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 211.3: * O T HG2 PRO 52 - HA PRO 52 3.96 +/- 0.03 91.034% * 99.6094% (1.00 10.00 5.98 211.30) = 99.994% kept HG2 MET 92 - HA PRO 52 6.22 +/- 0.98 8.621% * 0.0644% (0.65 1.00 0.02 0.02) = 0.006% QG GLU- 114 - HA PRO 52 11.14 +/- 0.94 0.210% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA PRO 52 11.96 +/- 0.56 0.125% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA PRO 52 18.32 +/- 0.59 0.009% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 52 30.24 +/- 0.61 0.000% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA PRO 52 34.80 +/- 0.62 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.43 A, kept. Peak 503 (2.08, 4.51, 65.44 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 0.0199, residual support = 210.2: * O T HG3 PRO 52 - HA PRO 52 3.89 +/- 0.03 95.169% * 43.4641% (1.00 10.00 0.02 211.30) = 99.463% kept T HG2 PRO 58 - HA PRO 52 9.89 +/- 0.61 0.376% * 43.4641% (1.00 10.00 0.02 0.02) = 0.393% HB2 PRO 93 - HA PRO 52 6.51 +/- 0.24 4.450% * 1.3415% (0.31 1.00 0.02 1.21) = 0.144% HB2 GLU- 14 - HA PRO 52 28.66 +/- 1.77 0.001% * 4.3079% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA PRO 52 27.45 +/- 0.84 0.001% * 1.6313% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 52 24.10 +/- 1.35 0.002% * 0.6706% (0.15 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 52 36.59 +/- 3.59 0.000% * 4.2603% (0.98 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 52 27.79 +/- 0.54 0.001% * 0.8601% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 20 structures by 0.82 A, eliminated. Peak unassigned. Peak 504 (3.98, 4.51, 65.44 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 0.02, residual support = 211.3: * O T HD2 PRO 52 - HA PRO 52 3.98 +/- 0.00 99.812% * 65.1229% (1.00 10.00 0.02 211.30) = 99.987% kept HA SER 48 - HA PRO 52 11.83 +/- 0.09 0.144% * 4.7289% (0.73 1.00 0.02 0.02) = 0.010% HA ALA 88 - HA PRO 52 18.49 +/- 0.72 0.010% * 6.0116% (0.92 1.00 0.02 0.02) = 0.001% QB SER 85 - HA PRO 52 18.54 +/- 0.60 0.010% * 3.1699% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA PRO 52 20.98 +/- 0.75 0.005% * 3.6870% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 18 - HA PRO 52 19.26 +/- 0.75 0.008% * 1.8107% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA PRO 52 20.62 +/- 0.70 0.005% * 1.2888% (0.20 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HA PRO 52 23.35 +/- 0.68 0.002% * 2.2214% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA PRO 52 25.04 +/- 0.86 0.002% * 3.1699% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 32 - HA PRO 52 30.86 +/- 0.54 0.000% * 6.1604% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HA PRO 52 29.36 +/- 0.52 0.001% * 1.6239% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA PRO 52 31.38 +/- 0.53 0.000% * 1.0048% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 20 structures by 0.81 A, eliminated. Peak unassigned. Peak 505 (4.51, 2.63, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.11, residual support = 211.3: * O T HA PRO 52 - HB2 PRO 52 2.73 +/- 0.00 99.582% * 99.4915% (1.00 10.00 5.11 211.30) = 100.000% kept HA LYS+ 111 - HB2 PRO 52 7.87 +/- 0.63 0.194% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB2 PRO 52 8.90 +/- 0.85 0.113% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG2 MET 96 9.42 +/- 0.90 0.074% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 PRO 52 11.68 +/- 0.58 0.017% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% T HA PRO 52 - HG2 MET 96 19.31 +/- 0.58 0.001% * 0.2923% (0.29 10.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 MET 96 12.38 +/- 0.77 0.013% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HG2 MET 96 16.69 +/- 0.83 0.002% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HA ALA 91 - HG2 MET 96 15.10 +/- 0.54 0.004% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB2 PRO 52 21.12 +/- 0.45 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 506 (2.63, 2.63, 32.81 ppm): 2 diagonal assignments: * HB2 PRO 52 - HB2 PRO 52 (1.00) kept HG2 MET 96 - HG2 MET 96 (0.11) kept Peak 507 (1.84, 2.63, 32.81 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 6.09, residual support = 211.3: * O T HB3 PRO 52 - HB2 PRO 52 1.75 +/- 0.00 94.963% * 98.7825% (1.00 10.00 6.09 211.30) = 99.998% kept HG2 PRO 93 - HB2 PRO 52 3.33 +/- 0.49 2.637% * 0.0305% (0.31 1.00 0.02 1.21) = 0.001% HG12 ILE 103 - HG2 MET 96 3.63 +/- 0.53 2.235% * 0.0260% (0.26 1.00 0.02 8.94) = 0.001% HG2 ARG+ 54 - HB2 PRO 52 7.07 +/- 0.96 0.037% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 MET 96 5.70 +/- 0.55 0.101% * 0.0119% (0.12 1.00 0.02 8.94) = 0.000% HB VAL 41 - HG2 MET 96 8.66 +/- 1.36 0.010% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 MET 96 8.36 +/- 0.72 0.009% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 52 15.77 +/- 0.87 0.000% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 MET 96 8.93 +/- 0.43 0.006% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 MET 96 18.58 +/- 0.60 0.000% * 0.2902% (0.29 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 MET 96 14.77 +/- 0.47 0.000% * 0.0448% (0.05 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 52 13.30 +/- 0.94 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 52 18.19 +/- 0.83 0.000% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 52 20.41 +/- 0.98 0.000% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 52 20.01 +/- 0.39 0.000% * 0.0886% (0.90 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 MET 96 13.94 +/- 0.59 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 MET 96 17.29 +/- 0.83 0.000% * 0.0290% (0.29 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 MET 96 15.65 +/- 0.44 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 52 17.79 +/- 0.87 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 MET 96 13.57 +/- 0.66 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 MET 96 14.40 +/- 0.89 0.000% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 52 22.34 +/- 0.57 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 PRO 52 21.33 +/- 0.45 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 MET 96 19.84 +/- 1.43 0.000% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 PRO 52 26.40 +/- 1.09 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 MET 96 20.99 +/- 0.66 0.000% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 52 25.09 +/- 0.54 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 52 23.16 +/- 0.42 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 508 (2.32, 2.63, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.06, residual support = 211.3: * O T HG2 PRO 52 - HB2 PRO 52 2.38 +/- 0.18 89.803% * 99.2053% (1.00 10.00 6.06 211.30) = 99.993% kept HG2 MET 92 - HB2 PRO 52 3.89 +/- 1.09 10.154% * 0.0642% (0.65 1.00 0.02 0.02) = 0.007% QG GLU- 114 - HB2 PRO 52 9.70 +/- 1.01 0.025% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 MET 96 17.11 +/- 0.87 0.001% * 0.2914% (0.29 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 96 11.74 +/- 1.09 0.008% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PRO 52 12.51 +/- 0.68 0.005% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 PRO 52 17.08 +/- 0.61 0.001% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 96 15.91 +/- 0.60 0.001% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 96 16.73 +/- 0.92 0.001% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 MET 96 20.16 +/- 1.02 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 MET 96 19.25 +/- 1.03 0.000% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB2 PRO 52 28.65 +/- 0.61 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 MET 96 18.64 +/- 0.75 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 PRO 52 33.19 +/- 0.61 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 509 (2.08, 2.63, 32.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.04, residual support = 211.3: * O T HG3 PRO 52 - HB2 PRO 52 2.73 +/- 0.18 95.226% * 98.0617% (1.00 10.00 6.04 211.30) = 99.998% kept HB2 PRO 93 - HB2 PRO 52 4.63 +/- 0.39 4.719% * 0.0303% (0.31 1.00 0.02 1.21) = 0.002% T HG2 PRO 58 - HB2 PRO 52 10.42 +/- 0.71 0.035% * 0.9806% (1.00 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG2 MET 96 18.09 +/- 0.65 0.001% * 0.2881% (0.29 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG2 MET 96 18.09 +/- 0.65 0.001% * 0.2881% (0.29 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 MET 96 13.17 +/- 0.49 0.008% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% QB GLN 32 - HG2 MET 96 14.67 +/- 1.04 0.004% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 24 - HG2 MET 96 15.21 +/- 1.12 0.004% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 MET 96 22.55 +/- 1.26 0.000% * 0.0286% (0.29 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 52 28.22 +/- 1.72 0.000% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 MET 96 20.23 +/- 0.66 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 52 22.29 +/- 1.35 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 52 26.90 +/- 0.85 0.000% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 52 36.16 +/- 3.38 0.000% * 0.0961% (0.98 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 52 26.25 +/- 0.54 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 MET 96 29.16 +/- 2.78 0.000% * 0.0282% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 2.97 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 = 6.59, residual support = 211.3: * O T HD2 PRO 52 - HB2 PRO 52 3.85 +/- 0.00 99.328% * 99.0230% (1.00 10.00 6.59 211.30) = 100.000% kept HA SER 48 - HB2 PRO 52 11.70 +/- 0.13 0.127% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 MET 96 10.97 +/- 0.57 0.199% * 0.0269% (0.27 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG2 MET 96 18.36 +/- 0.49 0.009% * 0.2909% (0.29 10.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 PRO 52 15.87 +/- 0.70 0.021% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 MET 96 12.03 +/- 0.45 0.111% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 MET 96 14.88 +/- 1.13 0.034% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 PRO 52 16.40 +/- 0.61 0.017% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 MET 96 14.28 +/- 0.42 0.039% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 PRO 52 18.55 +/- 0.78 0.008% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PRO 52 20.89 +/- 0.84 0.004% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 MET 96 15.74 +/- 0.59 0.022% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 MET 96 16.39 +/- 1.11 0.018% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PRO 52 21.30 +/- 0.71 0.004% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 MET 96 18.92 +/- 0.43 0.007% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 MET 96 19.93 +/- 0.29 0.005% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 PRO 52 19.82 +/- 0.87 0.006% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 MET 96 16.59 +/- 0.68 0.016% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 MET 96 20.01 +/- 1.43 0.006% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 MET 96 16.75 +/- 1.05 0.016% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PRO 52 24.72 +/- 0.84 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB2 PRO 52 29.01 +/- 0.55 0.001% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PRO 52 27.72 +/- 0.52 0.001% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 PRO 52 29.82 +/- 0.56 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 511 (4.51, 1.84, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.11, residual support = 211.3: * O T HA PRO 52 - HB3 PRO 52 2.30 +/- 0.00 99.882% * 99.6990% (1.00 10.00 6.11 211.30) = 100.000% kept HA LYS+ 111 - HB3 PRO 52 8.34 +/- 0.72 0.050% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB3 PRO 52 9.40 +/- 0.79 0.027% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB LYS+ 81 9.00 +/- 0.71 0.032% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 PRO 52 12.99 +/- 0.64 0.003% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% T HA PRO 52 - QB LYS+ 81 17.46 +/- 0.83 0.001% * 0.1144% (0.11 10.00 0.02 0.02) = 0.000% HA TRP 27 - QB LYS+ 81 12.46 +/- 0.44 0.004% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB3 PRO 52 22.66 +/- 0.46 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - QB LYS+ 81 20.62 +/- 0.70 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB LYS+ 81 18.22 +/- 0.54 0.000% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 512 (2.63, 1.84, 32.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.09, residual support = 211.3: * O T HB2 PRO 52 - HB3 PRO 52 1.75 +/- 0.00 99.999% * 99.4073% (1.00 10.00 6.09 211.30) = 100.000% kept T HG2 MET 96 - HB3 PRO 52 18.58 +/- 0.60 0.000% * 0.3731% (0.38 10.00 0.02 0.02) = 0.000% T HB2 PRO 52 - QB LYS+ 81 15.77 +/- 0.87 0.000% * 0.1140% (0.11 10.00 0.02 0.02) = 0.000% T HG2 MET 96 - QB LYS+ 81 14.77 +/- 0.47 0.000% * 0.0428% (0.04 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HB3 PRO 52 16.73 +/- 0.96 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB2 ASP- 62 - QB LYS+ 81 23.71 +/- 0.43 0.000% * 0.0065% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 513 (1.84, 1.84, 32.81 ppm): 2 diagonal assignments: * HB3 PRO 52 - HB3 PRO 52 (1.00) kept QB LYS+ 81 - QB LYS+ 81 (0.02) kept Peak 514 (2.32, 1.84, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.13, residual support = 211.3: * O T HG2 PRO 52 - HB3 PRO 52 2.86 +/- 0.23 85.375% * 99.4355% (1.00 10.00 6.13 211.30) = 99.989% kept HG2 MET 92 - HB3 PRO 52 4.35 +/- 1.09 14.125% * 0.0643% (0.65 1.00 0.02 0.02) = 0.011% HB2 GLU- 79 - QB LYS+ 81 6.99 +/- 0.25 0.419% * 0.0091% (0.09 1.00 0.02 1.40) = 0.000% QG GLU- 114 - HB3 PRO 52 10.58 +/- 0.97 0.043% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% T HG2 PRO 52 - QB LYS+ 81 14.07 +/- 0.79 0.006% * 0.1141% (0.11 10.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 PRO 52 13.56 +/- 0.65 0.008% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 PRO 52 18.11 +/- 0.63 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QB LYS+ 81 13.41 +/- 1.85 0.012% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - QB LYS+ 81 13.79 +/- 0.61 0.008% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% QG GLU- 114 - QB LYS+ 81 18.25 +/- 0.80 0.001% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 52 29.98 +/- 0.64 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - QB LYS+ 81 23.04 +/- 0.62 0.000% * 0.0176% (0.02 10.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 PRO 52 34.91 +/- 0.61 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB LYS+ 81 24.86 +/- 0.93 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 515 (2.08, 1.84, 32.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.11, residual support = 211.3: * O T HG3 PRO 52 - HB3 PRO 52 2.40 +/- 0.23 99.458% * 98.1909% (1.00 10.00 6.11 211.30) = 99.999% kept T HB2 PRO 93 - HB3 PRO 52 6.29 +/- 0.36 0.397% * 0.3031% (0.31 10.00 0.02 1.21) = 0.001% T HG2 PRO 58 - HB3 PRO 52 11.41 +/- 0.69 0.011% * 0.9819% (1.00 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - QB LYS+ 81 14.58 +/- 0.98 0.004% * 0.1126% (0.11 10.00 0.02 0.02) = 0.000% HB VAL 24 - QB LYS+ 81 7.79 +/- 0.84 0.126% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - QB LYS+ 81 22.09 +/- 0.66 0.000% * 0.1126% (0.11 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - QB LYS+ 81 13.81 +/- 0.61 0.003% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 52 29.73 +/- 1.74 0.000% * 0.0973% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 52 23.55 +/- 1.35 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB GLN 32 - QB LYS+ 81 16.94 +/- 0.66 0.001% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 52 28.46 +/- 0.82 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QB LYS+ 81 24.62 +/- 1.22 0.000% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 52 37.66 +/- 3.50 0.000% * 0.0962% (0.98 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 52 27.71 +/- 0.55 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QB LYS+ 81 31.31 +/- 3.10 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QB LYS+ 81 28.46 +/- 0.71 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.01 A, kept. Peak 516 (3.98, 1.84, 32.81 ppm): 24 chemical-shift based assignments, quality = 0.994, support = 6.67, residual support = 210.1: * O T HD2 PRO 52 - HB3 PRO 52 4.04 +/- 0.00 47.326% * 97.2553% (1.00 10.00 6.71 211.30) = 99.413% kept HB2 SER 82 - QB LYS+ 81 4.23 +/- 0.17 36.584% * 0.7396% (0.04 1.00 3.89 11.83) = 0.584% QB SER 85 - QB LYS+ 81 4.91 +/- 0.26 15.378% * 0.0054% (0.06 1.00 0.02 0.02) = 0.002% HA ALA 88 - QB LYS+ 81 8.77 +/- 0.45 0.475% * 0.0103% (0.11 1.00 0.02 0.02) = 0.000% HA SER 48 - HB3 PRO 52 12.20 +/- 0.12 0.062% * 0.0706% (0.73 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB LYS+ 81 14.30 +/- 0.77 0.026% * 0.1116% (0.11 10.00 0.02 0.02) = 0.000% HA ALA 88 - HB3 PRO 52 16.83 +/- 0.69 0.009% * 0.0898% (0.92 1.00 0.02 0.02) = 0.000% HA SER 48 - QB LYS+ 81 11.45 +/- 0.65 0.098% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% T HA GLN 32 - QB LYS+ 81 19.21 +/- 0.63 0.004% * 0.1055% (0.11 10.00 0.02 0.02) = 0.000% QB SER 85 - HB3 PRO 52 17.21 +/- 0.61 0.008% * 0.0473% (0.49 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - QB LYS+ 81 16.69 +/- 0.47 0.010% * 0.0278% (0.03 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HB3 PRO 52 30.67 +/- 0.56 0.000% * 0.9200% (0.95 10.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB3 PRO 52 22.33 +/- 0.80 0.002% * 0.0551% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB3 PRO 52 20.15 +/- 0.76 0.003% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB3 PRO 52 29.29 +/- 0.53 0.000% * 0.2425% (0.25 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 PRO 52 22.32 +/- 0.74 0.002% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB3 PRO 52 21.10 +/- 0.87 0.002% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - QB LYS+ 81 21.78 +/- 0.60 0.002% * 0.0172% (0.02 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB3 PRO 52 31.52 +/- 0.55 0.000% * 0.1501% (0.15 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 PRO 52 26.25 +/- 0.84 0.001% * 0.0473% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 81 19.00 +/- 0.42 0.004% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QB LYS+ 81 25.09 +/- 0.42 0.001% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB LYS+ 81 25.68 +/- 0.54 0.001% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 120 - QB LYS+ 81 27.20 +/- 0.44 0.001% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 20 structures by 0.87 A, eliminated. Peak unassigned. Peak 517 (4.51, 2.32, 28.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 211.3: * O T HA PRO 52 - HG2 PRO 52 3.96 +/- 0.03 96.651% * 99.8323% (1.00 10.00 5.98 211.30) = 99.999% kept HA ALA 91 - HG2 PRO 52 7.34 +/- 0.61 2.844% * 0.0308% (0.31 1.00 0.02 0.02) = 0.001% HA LYS+ 111 - HG2 PRO 52 9.99 +/- 0.71 0.412% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG2 PRO 52 12.93 +/- 0.85 0.087% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 52 20.26 +/- 0.44 0.005% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.07 A, kept. Peak 518 (2.63, 2.32, 28.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.06, residual support = 211.3: * O T HB2 PRO 52 - HG2 PRO 52 2.38 +/- 0.18 99.998% * 99.5699% (1.00 10.00 6.06 211.30) = 100.000% kept T HG2 MET 96 - HG2 PRO 52 17.11 +/- 0.87 0.001% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HG2 PRO 52 16.86 +/- 0.98 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 519 (1.84, 2.32, 28.73 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.13, residual support = 211.3: * O T HB3 PRO 52 - HG2 PRO 52 2.86 +/- 0.23 88.741% * 99.2796% (1.00 10.00 6.13 211.30) = 99.996% kept HG2 PRO 93 - HG2 PRO 52 4.43 +/- 0.81 10.891% * 0.0306% (0.31 1.00 0.02 1.21) = 0.004% HG2 ARG+ 54 - HG2 PRO 52 7.50 +/- 0.66 0.337% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 52 14.07 +/- 0.79 0.007% * 0.1532% (0.15 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 52 11.81 +/- 0.73 0.020% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 52 20.30 +/- 0.76 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 52 19.39 +/- 0.76 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 52 22.13 +/- 0.97 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 52 18.94 +/- 1.10 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 52 22.47 +/- 0.69 0.000% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 52 21.69 +/- 0.80 0.001% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 52 27.42 +/- 1.13 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 52 24.82 +/- 0.68 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 52 23.61 +/- 0.70 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 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 = 5.98, residual support = 211.3: * O T HG3 PRO 52 - HG2 PRO 52 1.75 +/- 0.00 99.608% * 98.7160% (1.00 10.00 5.98 211.30) = 100.000% kept HB2 PRO 93 - HG2 PRO 52 4.75 +/- 0.92 0.390% * 0.0305% (0.31 1.00 0.02 1.21) = 0.000% T HG2 PRO 58 - HG2 PRO 52 12.13 +/- 0.70 0.001% * 0.9872% (1.00 10.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 52 28.08 +/- 1.70 0.000% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 24 - HG2 PRO 52 20.84 +/- 1.17 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 PRO 52 27.77 +/- 0.83 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 52 36.14 +/- 3.49 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% QB GLN 32 - HG2 PRO 52 25.72 +/- 0.51 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 522 (3.98, 2.32, 28.73 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.57, residual support = 211.3: * O T HD2 PRO 52 - HG2 PRO 52 2.38 +/- 0.20 99.974% * 99.4673% (1.00 10.00 6.57 211.30) = 100.000% kept HA SER 48 - HG2 PRO 52 9.88 +/- 0.22 0.021% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 52 14.96 +/- 0.83 0.002% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 52 15.15 +/- 0.61 0.002% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 52 18.69 +/- 0.86 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 52 19.65 +/- 0.61 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 52 21.76 +/- 0.86 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 52 21.61 +/- 0.96 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 52 25.24 +/- 0.92 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 PRO 52 28.55 +/- 0.55 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 PRO 52 26.92 +/- 0.46 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 PRO 52 29.55 +/- 0.68 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 523 (4.51, 2.08, 28.73 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.96, residual support = 211.3: * O T HA PRO 52 - HG3 PRO 52 3.89 +/- 0.03 96.768% * 98.8988% (1.00 10.00 5.96 211.30) = 99.996% kept T HA PRO 52 - HG2 PRO 58 9.89 +/- 0.61 0.383% * 0.8007% (0.81 10.00 0.02 0.02) = 0.003% HA ALA 91 - HG3 PRO 52 7.61 +/- 0.50 1.957% * 0.0305% (0.31 1.00 0.02 0.02) = 0.001% HA LYS+ 111 - HG3 PRO 52 10.09 +/- 0.74 0.346% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HG2 PRO 58 9.98 +/- 0.73 0.387% * 0.0518% (0.52 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG2 PRO 58 12.70 +/- 0.61 0.085% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG3 PRO 52 13.58 +/- 0.69 0.056% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 91 - HG2 PRO 58 17.98 +/- 0.76 0.010% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG3 PRO 52 21.40 +/- 0.98 0.004% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 58 21.93 +/- 0.63 0.003% * 0.0421% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.35 A, kept. Peak 524 (2.63, 2.08, 28.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.04, residual support = 211.3: * O T HB2 PRO 52 - HG3 PRO 52 2.73 +/- 0.18 99.187% * 98.4337% (1.00 10.00 6.04 211.30) = 99.999% kept HB2 ASP- 62 - HG2 PRO 58 6.26 +/- 0.41 0.773% * 0.0451% (0.46 1.00 0.02 0.02) = 0.000% T HB2 PRO 52 - HG2 PRO 58 10.42 +/- 0.71 0.036% * 0.7969% (0.81 10.00 0.02 0.02) = 0.000% T HG2 MET 96 - HG3 PRO 52 18.09 +/- 0.65 0.001% * 0.3694% (0.38 10.00 0.02 0.02) = 0.000% T HG2 MET 96 - HG2 PRO 58 18.09 +/- 0.65 0.001% * 0.2991% (0.30 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HG3 PRO 52 17.77 +/- 1.05 0.001% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.29 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 = 6.11, residual support = 211.3: * O T HB3 PRO 52 - HG3 PRO 52 2.40 +/- 0.23 98.292% * 97.4419% (1.00 10.00 6.11 211.30) = 99.995% kept T HG2 PRO 93 - HG3 PRO 52 5.28 +/- 0.65 1.443% * 0.3008% (0.31 10.00 0.02 1.21) = 0.005% T HB3 PRO 52 - HG2 PRO 58 11.41 +/- 0.69 0.010% * 0.7889% (0.81 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HG2 PRO 58 9.95 +/- 0.63 0.022% * 0.2435% (0.25 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 PRO 52 7.84 +/- 0.71 0.140% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 9.07 +/- 0.69 0.048% * 0.0296% (0.30 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 58 10.43 +/- 0.62 0.021% * 0.0447% (0.46 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 14.58 +/- 0.98 0.003% * 0.1503% (0.15 10.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 58 12.60 +/- 0.60 0.006% * 0.0789% (0.81 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 12.34 +/- 0.75 0.008% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 15.54 +/- 0.56 0.002% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 22.09 +/- 0.66 0.000% * 0.1217% (0.12 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 52 21.25 +/- 0.53 0.000% * 0.0874% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 58 20.35 +/- 0.61 0.000% * 0.0707% (0.73 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 52 20.27 +/- 1.01 0.000% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 58 20.18 +/- 0.55 0.000% * 0.0603% (0.62 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 58 18.49 +/- 0.45 0.001% * 0.0354% (0.36 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 PRO 52 22.95 +/- 1.08 0.000% * 0.0974% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 19.79 +/- 0.95 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG3 PRO 52 23.63 +/- 0.99 0.000% * 0.0745% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 PRO 52 22.55 +/- 0.54 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 58 22.02 +/- 0.50 0.000% * 0.0324% (0.33 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 21.14 +/- 0.82 0.000% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 23.04 +/- 0.68 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 58 22.20 +/- 0.45 0.000% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 25.90 +/- 0.84 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 PRO 52 28.50 +/- 1.11 0.000% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 PRO 52 24.43 +/- 0.58 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.04 A, kept. Peak 526 (2.32, 2.08, 28.73 ppm): 14 chemical-shift based assignments, quality = 0.983, support = 5.94, residual support = 210.0: * O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 83.539% * 86.8129% (1.00 10.00 5.98 211.30) = 98.040% kept O T HB2 PRO 58 - HG2 PRO 58 2.44 +/- 0.26 13.352% * 10.8440% (0.12 10.00 4.00 144.64) = 1.957% kept HG2 MET 92 - HG3 PRO 52 3.35 +/- 0.73 3.104% * 0.0562% (0.65 1.00 0.02 0.02) = 0.002% T HG2 PRO 52 - HG2 PRO 58 12.13 +/- 0.70 0.001% * 0.7028% (0.81 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 PRO 58 10.06 +/- 1.03 0.003% * 0.0510% (0.59 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG3 PRO 52 11.68 +/- 0.98 0.001% * 0.0630% (0.73 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 14.81 +/- 0.70 0.000% * 0.1339% (0.15 10.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 PRO 58 13.59 +/- 0.76 0.000% * 0.0455% (0.52 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 PRO 52 16.22 +/- 0.95 0.000% * 0.0695% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 PRO 58 21.51 +/- 0.72 0.000% * 0.0563% (0.65 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 PRO 58 30.56 +/- 1.07 0.000% * 0.4547% (0.52 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 PRO 52 34.22 +/- 1.03 0.000% * 0.5616% (0.65 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 28.28 +/- 1.04 0.000% * 0.0821% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 30.95 +/- 0.62 0.000% * 0.0665% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 527 (2.08, 2.08, 28.73 ppm): 2 diagonal assignments: * HG3 PRO 52 - HG3 PRO 52 (1.00) kept HG2 PRO 58 - HG2 PRO 58 (0.81) kept Peak 528 (3.98, 2.08, 28.73 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 6.57, residual support = 211.3: * O T HD2 PRO 52 - HG3 PRO 52 2.78 +/- 0.20 99.904% * 96.1754% (1.00 10.00 6.57 211.30) = 100.000% kept T HD2 PRO 52 - HG2 PRO 58 12.14 +/- 0.50 0.016% * 0.7786% (0.81 10.00 0.02 0.02) = 0.000% HA SER 48 - HG3 PRO 52 10.45 +/- 0.41 0.036% * 0.0698% (0.73 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 58 12.75 +/- 0.33 0.012% * 0.0441% (0.46 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 PRO 52 15.46 +/- 0.66 0.004% * 0.0888% (0.92 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 58 12.83 +/- 0.56 0.011% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 PRO 52 15.63 +/- 0.64 0.003% * 0.0468% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 58 14.22 +/- 0.57 0.006% * 0.0216% (0.23 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 PRO 58 16.98 +/- 0.76 0.002% * 0.0565% (0.59 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG2 PRO 58 28.39 +/- 0.71 0.000% * 0.7365% (0.77 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 PRO 52 29.69 +/- 1.03 0.000% * 0.9098% (0.95 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 58 17.78 +/- 0.51 0.002% * 0.0379% (0.39 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 58 22.60 +/- 0.77 0.000% * 0.0719% (0.75 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 PRO 52 28.05 +/- 1.02 0.000% * 0.2398% (0.25 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 PRO 52 20.38 +/- 0.93 0.001% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG2 PRO 58 27.82 +/- 0.71 0.000% * 0.1941% (0.20 10.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 PRO 52 19.89 +/- 1.10 0.001% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG3 PRO 52 22.83 +/- 1.00 0.000% * 0.0545% (0.57 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 58 22.55 +/- 0.57 0.000% * 0.0379% (0.39 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG2 PRO 58 27.62 +/- 0.65 0.000% * 0.1201% (0.12 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 PRO 52 30.74 +/- 0.96 0.000% * 0.1484% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 PRO 52 22.37 +/- 0.94 0.000% * 0.0190% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 PRO 52 26.39 +/- 1.07 0.000% * 0.0468% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 58 27.10 +/- 0.57 0.000% * 0.0266% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.17, 4.17, 63.73 ppm): 1 diagonal assignment: * HA CYS 53 - HA CYS 53 (1.00) kept Peak 530 (3.83, 4.17, 63.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 43.6: * O T HB2 CYS 53 - HA CYS 53 2.98 +/- 0.04 97.209% * 99.5207% (1.00 10.00 2.96 43.61) = 99.998% kept HD2 PRO 58 - HA CYS 53 5.99 +/- 0.57 1.650% * 0.0524% (0.53 1.00 0.02 0.02) = 0.001% HD3 PRO 52 - HA CYS 53 6.26 +/- 0.03 1.138% * 0.0684% (0.69 1.00 0.02 49.48) = 0.001% T HB3 SER 82 - HA CYS 53 20.74 +/- 0.50 0.001% * 0.1970% (0.20 10.00 0.02 0.02) = 0.000% HA VAL 83 - HA CYS 53 18.54 +/- 0.50 0.002% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA CYS 53 22.40 +/- 0.59 0.001% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HA CYS 53 25.50 +/- 0.37 0.000% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 531 (3.34, 4.17, 63.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.2, residual support = 43.6: * O T HB3 CYS 53 - HA CYS 53 2.67 +/- 0.10 91.708% * 99.5685% (1.00 10.00 3.20 43.61) = 99.992% kept HD3 PRO 93 - HA CYS 53 4.89 +/- 0.71 5.062% * 0.0942% (0.95 1.00 0.02 0.02) = 0.005% QB PHE 55 - HA CYS 53 5.03 +/- 0.66 2.593% * 0.0864% (0.87 1.00 0.02 0.02) = 0.002% HB2 PHE 59 - HA CYS 53 7.01 +/- 1.18 0.432% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA CYS 53 7.52 +/- 0.39 0.204% * 0.0987% (0.99 1.00 0.02 30.35) = 0.000% HD3 PRO 68 - HA CYS 53 20.43 +/- 0.79 0.001% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 532 (4.17, 3.83, 34.62 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 43.6: * O T HA CYS 53 - HB2 CYS 53 2.98 +/- 0.04 99.989% * 98.9901% (1.00 10.00 2.96 43.61) = 100.000% kept HA ILE 19 - HB2 CYS 53 15.65 +/- 0.76 0.005% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% T HA GLU- 25 - HB2 CYS 53 22.86 +/- 0.72 0.001% * 0.6800% (0.69 10.00 0.02 0.02) = 0.000% T HA SER 82 - HB2 CYS 53 19.07 +/- 0.85 0.002% * 0.1734% (0.18 10.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 CYS 53 16.57 +/- 0.30 0.003% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA THR 26 - HB2 CYS 53 21.45 +/- 0.59 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 533 (3.83, 3.83, 34.62 ppm): 1 diagonal assignment: * HB2 CYS 53 - HB2 CYS 53 (1.00) kept Peak 534 (3.34, 3.83, 34.62 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.26, residual support = 43.6: * O T HB3 CYS 53 - HB2 CYS 53 1.75 +/- 0.00 99.857% * 99.5685% (1.00 10.00 3.26 43.61) = 100.000% kept HD3 PRO 93 - HB2 CYS 53 6.15 +/- 0.78 0.072% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB2 CYS 53 6.89 +/- 0.69 0.033% * 0.0987% (0.99 1.00 0.02 30.35) = 0.000% QB PHE 55 - HB2 CYS 53 6.83 +/- 0.49 0.032% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HB2 CYS 53 9.00 +/- 1.12 0.007% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 CYS 53 21.28 +/- 0.84 0.000% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.88 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 = 3.2, residual support = 43.6: * O T HA CYS 53 - HB3 CYS 53 2.67 +/- 0.10 99.993% * 99.7562% (1.00 10.00 3.20 43.61) = 100.000% kept HA ILE 19 - HB3 CYS 53 15.68 +/- 0.68 0.003% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB3 CYS 53 15.98 +/- 0.51 0.002% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA THR 26 - HB3 CYS 53 21.17 +/- 0.48 0.000% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HB3 CYS 53 22.44 +/- 0.63 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA SER 82 - HB3 CYS 53 18.34 +/- 0.84 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.42 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 = 3.26, residual support = 43.6: * O T HB2 CYS 53 - HB3 CYS 53 1.75 +/- 0.00 99.882% * 99.6975% (1.00 10.00 3.26 43.61) = 100.000% kept HD3 PRO 52 - HB3 CYS 53 5.85 +/- 0.70 0.091% * 0.0685% (0.69 1.00 0.02 49.48) = 0.000% HD2 PRO 58 - HB3 CYS 53 7.32 +/- 0.96 0.027% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 CYS 53 17.58 +/- 0.77 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB3 CYS 53 21.54 +/- 0.59 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB3 CYS 53 19.46 +/- 0.72 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HB3 CYS 53 25.85 +/- 0.59 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 537 (3.34, 3.34, 34.62 ppm): 1 diagonal assignment: * HB3 CYS 53 - HB3 CYS 53 (1.00) kept Peak 538 (4.11, 4.11, 59.18 ppm): 2 diagonal assignments: * HA ARG+ 54 - HA ARG+ 54 (1.00) kept HA LEU 115 - HA LEU 115 (0.19) kept Peak 539 (2.05, 4.11, 59.18 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 4.89, residual support = 164.3: * O T HB2 ARG+ 54 - HA ARG+ 54 2.71 +/- 0.10 95.123% * 98.6035% (1.00 10.00 4.89 164.33) = 99.998% kept HB ILE 119 - HA LEU 115 4.56 +/- 0.27 4.448% * 0.0263% (0.27 1.00 0.02 4.92) = 0.001% HB2 PRO 93 - HA ARG+ 54 7.74 +/- 0.80 0.271% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA LEU 115 8.60 +/- 0.15 0.095% * 0.0301% (0.30 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA LEU 115 14.38 +/- 0.43 0.004% * 0.3034% (0.31 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA LEU 115 9.73 +/- 0.73 0.050% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA ARG+ 54 15.04 +/- 0.39 0.003% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA ARG+ 54 15.86 +/- 0.86 0.003% * 0.0977% (0.99 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA ARG+ 54 24.12 +/- 1.90 0.000% * 0.1521% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ARG+ 54 22.11 +/- 0.79 0.000% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ARG+ 54 22.31 +/- 1.11 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HA ARG+ 54 32.05 +/- 3.78 0.000% * 0.1727% (0.18 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 115 20.36 +/- 0.55 0.001% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 115 21.43 +/- 0.38 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ARG+ 54 22.32 +/- 1.48 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA LEU 115 25.64 +/- 1.25 0.000% * 0.0468% (0.05 10.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 21.92 +/- 0.81 0.000% * 0.0172% (0.17 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 18.83 +/- 0.74 0.001% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ARG+ 54 30.40 +/- 0.67 0.000% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HA LEU 115 32.50 +/- 2.38 0.000% * 0.0531% (0.05 10.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.12 A, kept. Peak 540 (1.86, 4.11, 59.18 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 4.9, residual support = 164.3: * O T HG2 ARG+ 54 - HA ARG+ 54 2.74 +/- 0.57 97.454% * 96.1276% (1.00 10.00 4.90 164.33) = 99.998% kept T HB3 PRO 52 - HA ARG+ 54 7.95 +/- 0.09 0.288% * 0.3608% (0.38 10.00 0.02 0.02) = 0.001% HB ILE 56 - HA ARG+ 54 6.46 +/- 0.28 0.997% * 0.0395% (0.41 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LEU 115 7.78 +/- 0.46 0.308% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 115 7.82 +/- 0.13 0.325% * 0.0247% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LEU 115 7.68 +/- 0.53 0.496% * 0.0122% (0.13 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LEU 115 14.76 +/- 1.21 0.014% * 0.2958% (0.31 10.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LEU 115 12.73 +/- 0.84 0.017% * 0.1110% (0.12 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA ARG+ 54 18.61 +/- 0.80 0.002% * 0.8338% (0.87 10.00 0.02 0.02) = 0.000% HG LEU 123 - HA LEU 115 10.21 +/- 0.66 0.061% * 0.0111% (0.12 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LEU 115 18.50 +/- 1.58 0.002% * 0.2932% (0.30 10.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA ARG+ 54 23.42 +/- 0.71 0.000% * 0.9528% (0.99 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA ARG+ 54 16.45 +/- 0.52 0.004% * 0.0803% (0.84 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LEU 115 20.47 +/- 0.52 0.001% * 0.2566% (0.27 10.00 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 115 14.57 +/- 0.37 0.007% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ARG+ 54 18.22 +/- 0.79 0.002% * 0.0887% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ARG+ 54 19.94 +/- 0.58 0.001% * 0.0959% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 115 18.06 +/- 0.90 0.003% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 115 13.61 +/- 0.40 0.012% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA ARG+ 54 19.36 +/- 0.58 0.001% * 0.0361% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ARG+ 54 23.95 +/- 0.72 0.000% * 0.0928% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA ARG+ 54 24.54 +/- 0.65 0.000% * 0.0959% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 115 21.51 +/- 0.62 0.001% * 0.0285% (0.30 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ARG+ 54 22.01 +/- 0.79 0.001% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA ARG+ 54 22.67 +/- 0.72 0.001% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LEU 115 20.33 +/- 0.52 0.001% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LEU 115 23.00 +/- 0.60 0.000% * 0.0082% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ARG+ 54 30.98 +/- 0.56 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 5 structures by 0.17 A, kept. Peak 541 (3.34, 4.11, 59.18 ppm): 12 chemical-shift based assignments, quality = 0.996, support = 4.54, residual support = 157.1: * T HD2 ARG+ 54 - HA ARG+ 54 3.39 +/- 0.92 72.041% * 73.9205% (1.00 10.00 4.57 164.33) = 94.993% kept HB3 CYS 53 - HA ARG+ 54 5.09 +/- 0.57 12.730% * 14.1257% (0.99 1.00 3.86 30.35) = 3.208% kept QB PHE 55 - HA ARG+ 54 5.13 +/- 0.06 8.788% * 11.4643% (0.80 1.00 3.87 2.29) = 1.797% kept HB2 PHE 59 - HA LEU 115 5.81 +/- 0.52 5.297% * 0.0120% (0.16 1.00 0.02 17.10) = 0.001% HD3 PRO 93 - HA ARG+ 54 9.03 +/- 0.63 0.384% * 0.0663% (0.90 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HA ARG+ 54 9.01 +/- 0.61 0.277% * 0.0389% (0.53 1.00 0.02 0.02) = 0.000% QB PHE 55 - HA LEU 115 9.08 +/- 0.59 0.349% * 0.0182% (0.25 1.00 0.02 0.35) = 0.000% T HD2 ARG+ 54 - HA LEU 115 15.69 +/- 0.42 0.011% * 0.2275% (0.31 10.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA LEU 115 11.65 +/- 0.34 0.064% * 0.0204% (0.28 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA LEU 115 12.37 +/- 0.45 0.048% * 0.0225% (0.30 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA LEU 115 16.11 +/- 1.11 0.009% * 0.0197% (0.27 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA ARG+ 54 20.94 +/- 0.65 0.002% * 0.0641% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 542 (4.11, 2.05, 30.44 ppm): 27 chemical-shift based assignments, quality = 1.0, support = 4.89, residual support = 164.3: * O T HA ARG+ 54 - HB2 ARG+ 54 2.71 +/- 0.10 99.975% * 98.5625% (1.00 10.00 4.89 164.33) = 100.000% kept T HA LEU 115 - HB2 ARG+ 54 14.38 +/- 0.43 0.005% * 0.5978% (0.61 10.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 GLU- 14 13.86 +/- 1.51 0.008% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ARG+ 54 20.33 +/- 1.25 0.001% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HB2 GLU- 14 24.12 +/- 1.90 0.000% * 0.1449% (0.15 10.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ARG+ 54 17.26 +/- 0.36 0.002% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 GLU- 14 17.57 +/- 1.38 0.002% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 GLU- 14 17.81 +/- 1.96 0.002% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HB2 GLU- 14 25.64 +/- 1.25 0.000% * 0.0879% (0.09 10.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ARG+ 54 27.03 +/- 1.11 0.000% * 0.0966% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 34 - HG2 MET 11 18.28 +/- 3.24 0.002% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 MET 11 19.85 +/- 4.09 0.002% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG2 MET 11 32.05 +/- 3.78 0.000% * 0.0953% (0.10 10.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 ARG+ 54 26.90 +/- 0.96 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 ARG+ 54 28.39 +/- 0.70 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 GLU- 14 24.49 +/- 2.14 0.000% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 MET 11 23.57 +/- 3.22 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HG2 MET 11 32.50 +/- 2.38 0.000% * 0.0578% (0.06 10.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ARG+ 54 29.19 +/- 1.33 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 GLU- 14 21.82 +/- 1.88 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 GLU- 14 25.78 +/- 1.43 0.000% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ARG+ 54 34.70 +/- 0.71 0.000% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 MET 11 27.91 +/- 4.07 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 MET 11 26.38 +/- 3.47 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 MET 11 33.42 +/- 3.45 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 GLU- 14 30.23 +/- 1.22 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HG2 MET 11 36.76 +/- 2.43 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 543 (2.05, 2.05, 30.44 ppm): 3 diagonal assignments: * HB2 ARG+ 54 - HB2 ARG+ 54 (1.00) kept HB2 GLU- 14 - HB2 GLU- 14 (0.02) kept HG2 MET 11 - HG2 MET 11 (0.02) kept Peak 545 (3.34, 2.05, 30.44 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.98, residual support = 164.3: * O T HD2 ARG+ 54 - HB2 ARG+ 54 2.46 +/- 0.30 95.049% * 97.3460% (1.00 10.00 4.98 164.33) = 99.995% kept QB PHE 55 - HB2 ARG+ 54 4.34 +/- 0.52 4.413% * 0.0779% (0.80 1.00 0.02 2.29) = 0.004% T HD3 PRO 93 - HB2 ARG+ 54 9.39 +/- 1.00 0.097% * 0.8730% (0.90 10.00 0.02 0.02) = 0.001% HB3 CYS 53 - HB2 ARG+ 54 6.65 +/- 0.66 0.417% * 0.0965% (0.99 1.00 0.02 30.35) = 0.000% HB2 PHE 59 - HB2 ARG+ 54 10.62 +/- 0.85 0.018% * 0.0512% (0.53 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 GLU- 14 15.38 +/- 1.87 0.005% * 0.1242% (0.13 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 ARG+ 54 22.91 +/- 0.78 0.000% * 0.8444% (0.87 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 MET 11 20.01 +/- 2.88 0.001% * 0.0816% (0.08 10.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HB2 GLU- 14 26.45 +/- 2.06 0.000% * 0.1432% (0.15 10.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HB2 GLU- 14 27.63 +/- 1.70 0.000% * 0.1284% (0.13 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HB2 GLU- 14 23.47 +/- 1.92 0.000% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HB2 GLU- 14 21.71 +/- 1.43 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG2 MET 11 34.21 +/- 3.85 0.000% * 0.0941% (0.10 10.00 0.02 0.02) = 0.000% QB PHE 55 - HB2 GLU- 14 24.64 +/- 1.43 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HG2 MET 11 35.64 +/- 3.42 0.000% * 0.0844% (0.09 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 MET 11 31.68 +/- 3.43 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 11 31.39 +/- 2.89 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 MET 11 29.19 +/- 2.35 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.91 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 = 4.57, residual support = 164.3: * T HA ARG+ 54 - HD2 ARG+ 54 3.39 +/- 0.92 99.961% * 99.0328% (1.00 10.00 4.57 164.33) = 100.000% kept T HA LEU 115 - HD2 ARG+ 54 15.69 +/- 0.42 0.023% * 0.6007% (0.61 10.00 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 ARG+ 54 21.18 +/- 0.98 0.004% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HD2 ARG+ 54 18.65 +/- 0.47 0.009% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 124 - HD2 ARG+ 54 27.78 +/- 1.35 0.001% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HA ASN 28 - HD2 ARG+ 54 27.59 +/- 1.11 0.001% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 34 - HD2 ARG+ 54 29.02 +/- 1.26 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HD2 ARG+ 54 30.21 +/- 1.30 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HD2 ARG+ 54 35.35 +/- 1.22 0.000% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.05 A, kept. Peak 551 (2.05, 3.34, 43.59 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.98, residual support = 164.3: * O T HB2 ARG+ 54 - HD2 ARG+ 54 2.46 +/- 0.30 99.968% * 97.9068% (1.00 10.00 4.98 164.33) = 100.000% kept T HB2 PRO 93 - HD2 ARG+ 54 10.27 +/- 0.67 0.030% * 0.8493% (0.87 10.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 ARG+ 54 17.20 +/- 0.71 0.001% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 108 - HD2 ARG+ 54 18.20 +/- 0.80 0.001% * 0.0970% (0.99 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 ARG+ 54 25.14 +/- 1.65 0.000% * 0.5543% (0.57 10.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD2 ARG+ 54 26.45 +/- 2.06 0.000% * 0.1511% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 ARG+ 54 25.05 +/- 1.33 0.000% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD2 ARG+ 54 34.21 +/- 3.85 0.000% * 0.1715% (0.18 10.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 ARG+ 54 24.65 +/- 1.86 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 ARG+ 54 33.38 +/- 0.93 0.000% * 0.0784% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.68 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 = 4.95, residual support = 164.3: * O T HG2 ARG+ 54 - HD2 ARG+ 54 2.78 +/- 0.16 99.689% * 97.2335% (1.00 10.00 4.95 164.33) = 99.999% kept T HB3 PRO 52 - HD2 ARG+ 54 8.67 +/- 1.12 0.201% * 0.3649% (0.38 10.00 0.02 0.02) = 0.001% HB ILE 56 - HD2 ARG+ 54 8.84 +/- 0.54 0.106% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HD2 ARG+ 54 20.42 +/- 1.01 0.001% * 0.8434% (0.87 10.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD2 ARG+ 54 25.79 +/- 1.50 0.000% * 0.9637% (0.99 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 ARG+ 54 18.82 +/- 0.38 0.001% * 0.0812% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 ARG+ 54 20.20 +/- 0.97 0.001% * 0.0898% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 ARG+ 54 22.57 +/- 0.80 0.000% * 0.0970% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 ARG+ 54 21.43 +/- 1.10 0.000% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 ARG+ 54 26.54 +/- 1.29 0.000% * 0.0938% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 ARG+ 54 27.38 +/- 0.59 0.000% * 0.0970% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 ARG+ 54 24.96 +/- 1.26 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 ARG+ 54 25.59 +/- 0.67 0.000% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD2 ARG+ 54 33.97 +/- 1.05 0.000% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.45 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 = 3.21, residual support = 18.9: * O T QB PHE 55 - HA PHE 55 2.42 +/- 0.14 99.026% * 99.2105% (1.00 10.00 3.21 18.94) = 99.999% kept HD2 ARG+ 54 - HA PHE 55 5.74 +/- 0.42 0.675% * 0.0794% (0.80 1.00 0.02 2.29) = 0.001% HB2 PHE 59 - HA PHE 55 7.31 +/- 0.63 0.146% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA PHE 55 7.85 +/- 0.45 0.097% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 55 9.92 +/- 0.85 0.035% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% T QB PHE 55 - HA VAL 42 16.38 +/- 0.59 0.001% * 0.2335% (0.24 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - HA VAL 42 11.17 +/- 0.71 0.012% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA VAL 42 12.75 +/- 1.04 0.006% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 55 19.80 +/- 0.89 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA VAL 42 15.44 +/- 0.45 0.002% * 0.0203% (0.20 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA VAL 42 16.41 +/- 0.28 0.001% * 0.0229% (0.23 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA VAL 42 21.18 +/- 0.89 0.000% * 0.0187% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.74 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 = 3.21, residual support = 18.9: * O T HA PHE 55 - QB PHE 55 2.42 +/- 0.14 96.030% * 99.2581% (1.00 10.00 3.21 18.94) = 99.996% kept HA ALA 110 - QB PHE 55 5.48 +/- 1.30 3.967% * 0.0861% (0.87 1.00 0.02 0.50) = 0.004% T HA VAL 42 - QB PHE 55 16.38 +/- 0.59 0.001% * 0.5620% (0.57 10.00 0.02 0.02) = 0.000% HA GLN 90 - QB PHE 55 15.22 +/- 1.31 0.002% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 557 (3.33, 3.33, 38.95 ppm): 1 diagonal assignment: * QB PHE 55 - QB PHE 55 (1.00) kept Peak 558 (4.38, 4.38, 60.23 ppm): 1 diagonal assignment: * HA ILE 56 - HA ILE 56 (1.00) kept Peak 559 (1.88, 4.38, 60.23 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 4.41, residual support = 117.1: * O T HB ILE 56 - HA ILE 56 2.76 +/- 0.08 98.973% * 98.8500% (1.00 10.00 4.41 117.13) = 99.996% kept T HB3 PRO 58 - HA ILE 56 6.20 +/- 0.25 0.796% * 0.4812% (0.49 10.00 0.02 0.02) = 0.004% HG2 ARG+ 54 - HA ILE 56 8.27 +/- 0.87 0.183% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA ILE 56 11.74 +/- 0.40 0.017% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA ILE 56 11.63 +/- 0.46 0.019% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ILE 56 13.70 +/- 0.60 0.007% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 56 17.39 +/- 0.72 0.002% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 56 19.05 +/- 0.57 0.001% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ILE 56 20.25 +/- 0.57 0.001% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA ILE 56 19.33 +/- 0.40 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 56 19.72 +/- 0.67 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 56 22.01 +/- 0.59 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 56 26.51 +/- 0.50 0.000% * 0.0954% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.98 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 = 4.62, residual support = 117.1: * O QG2 ILE 56 - HA ILE 56 3.06 +/- 0.06 99.915% * 93.7257% (1.00 1.00 4.62 117.13) = 100.000% kept QB ALA 91 - HA ILE 56 12.45 +/- 1.06 0.028% * 0.2943% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 56 11.24 +/- 0.88 0.046% * 0.0802% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 56 17.64 +/- 0.45 0.003% * 0.3834% (0.95 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 56 21.27 +/- 0.73 0.001% * 0.9024% (0.22 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ILE 56 18.07 +/- 0.37 0.002% * 0.2943% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HA ILE 56 27.88 +/- 0.77 0.000% * 3.8343% (0.95 10.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ILE 56 20.11 +/- 0.49 0.001% * 0.2622% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 56 18.65 +/- 0.54 0.002% * 0.1521% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 56 19.73 +/- 1.04 0.001% * 0.0710% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 561 (1.72, 4.38, 60.23 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.76, residual support = 117.1: * O T QG1 ILE 56 - HA ILE 56 2.68 +/- 0.12 99.947% * 97.9351% (1.00 10.00 3.76 117.13) = 100.000% kept T QD LYS+ 106 - HA ILE 56 13.65 +/- 0.72 0.006% * 0.4767% (0.49 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HA ILE 56 10.01 +/- 0.38 0.039% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 99 - HA ILE 56 19.45 +/- 0.76 0.001% * 0.9600% (0.98 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HA ILE 56 18.29 +/- 0.42 0.001% * 0.5153% (0.53 10.00 0.02 0.02) = 0.000% HB ILE 89 - HA ILE 56 15.32 +/- 0.35 0.003% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA ILE 56 15.70 +/- 0.56 0.003% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 563 (4.38, 1.88, 41.57 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.41, residual support = 117.1: * O T HA ILE 56 - HB ILE 56 2.76 +/- 0.08 99.843% * 98.4172% (1.00 10.00 4.41 117.13) = 100.000% kept T HA PRO 58 - HB ILE 56 8.42 +/- 0.16 0.126% * 0.2736% (0.28 10.00 0.02 0.02) = 0.000% HA ASP- 113 - HB ILE 56 10.80 +/- 0.37 0.028% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% T HA LEU 123 - HB ILE 56 18.00 +/- 0.75 0.001% * 0.9647% (0.98 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB ILE 56 20.82 +/- 0.63 0.001% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB ILE 56 20.42 +/- 0.59 0.001% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB ILE 56 25.70 +/- 0.71 0.000% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB ILE 56 21.81 +/- 0.53 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HA SER 13 - HB ILE 56 27.76 +/- 1.68 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 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 = 5.45, residual support = 117.1: * O T QG2 ILE 56 - HB ILE 56 2.10 +/- 0.01 99.983% * 98.4757% (1.00 10.00 5.45 117.13) = 100.000% kept QB ALA 91 - HB ILE 56 10.37 +/- 1.01 0.011% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 56 11.13 +/- 0.74 0.005% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 56 18.13 +/- 0.50 0.000% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 56 22.32 +/- 0.99 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HB ILE 56 28.66 +/- 0.81 0.000% * 0.9315% (0.95 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HB ILE 56 19.22 +/- 0.47 0.000% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HB ILE 56 19.36 +/- 0.62 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 56 19.48 +/- 0.61 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 56 20.79 +/- 1.09 0.000% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 566 (1.72, 1.88, 41.57 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.48, residual support = 117.1: * O T QG1 ILE 56 - HB ILE 56 2.27 +/- 0.06 99.908% * 98.7886% (1.00 10.00 4.48 117.13) = 100.000% kept HB3 MET 92 - HB ILE 56 7.47 +/- 0.40 0.086% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HB ILE 56 13.14 +/- 0.87 0.003% * 0.4809% (0.49 10.00 0.02 0.02) = 0.000% HB ILE 89 - HB ILE 56 13.58 +/- 0.45 0.002% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HB ILE 56 19.33 +/- 0.60 0.000% * 0.5197% (0.53 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB ILE 56 15.85 +/- 0.58 0.001% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB ILE 56 20.36 +/- 0.72 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 569 (1.88, 1.27, 17.92 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.45, residual support = 117.1: * O T HB ILE 56 - QG2 ILE 56 2.10 +/- 0.01 99.731% * 98.4311% (1.00 10.00 5.45 117.13) = 100.000% kept HG2 ARG+ 54 - QG2 ILE 56 6.64 +/- 0.64 0.120% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG2 ILE 56 7.40 +/- 0.45 0.058% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG2 ILE 56 7.33 +/- 0.15 0.056% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 ILE 56 8.64 +/- 0.47 0.023% * 0.0752% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 ILE 56 11.69 +/- 0.51 0.004% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 ILE 56 11.36 +/- 0.54 0.004% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 56 13.21 +/- 0.46 0.002% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QG2 ILE 56 21.34 +/- 0.57 0.000% * 0.9499% (0.97 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG2 ILE 56 15.04 +/- 0.50 0.001% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 ILE 56 14.87 +/- 0.55 0.001% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 ILE 56 17.11 +/- 0.50 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 56 17.29 +/- 0.44 0.000% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 570 (1.27, 1.27, 17.92 ppm): 1 diagonal assignment: * QG2 ILE 56 - QG2 ILE 56 (1.00) kept Peak 571 (1.72, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.62, residual support = 117.1: * O T QG1 ILE 56 - QG2 ILE 56 2.07 +/- 0.04 99.801% * 98.7886% (1.00 10.00 4.62 117.13) = 100.000% kept HB3 MET 92 - QG2 ILE 56 6.05 +/- 0.40 0.179% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QG2 ILE 56 10.38 +/- 0.56 0.007% * 0.4809% (0.49 10.00 0.02 0.02) = 0.000% HB ILE 89 - QG2 ILE 56 9.94 +/- 0.28 0.008% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QG2 ILE 56 15.17 +/- 0.47 0.001% * 0.5197% (0.53 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QG2 ILE 56 11.24 +/- 0.48 0.004% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG2 ILE 56 15.80 +/- 0.66 0.001% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.38, 1.72, 31.79 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.76, residual support = 117.1: * O T HA ILE 56 - QG1 ILE 56 2.68 +/- 0.12 99.677% * 98.1263% (1.00 10.00 3.76 117.13) = 99.999% kept T HA ASP- 113 - QG1 ILE 56 8.75 +/- 0.41 0.089% * 0.6348% (0.65 10.00 0.02 0.02) = 0.001% HA PRO 58 - QG1 ILE 56 7.47 +/- 0.32 0.223% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% T HA LYS+ 99 - QG1 ILE 56 16.54 +/- 0.56 0.002% * 0.9282% (0.95 10.00 0.02 0.02) = 0.000% HA LEU 123 - QG1 ILE 56 14.24 +/- 0.69 0.005% * 0.0962% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG1 ILE 56 16.26 +/- 0.55 0.002% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA ASN 35 - QG1 ILE 56 21.20 +/- 0.60 0.000% * 0.0979% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QG1 ILE 56 18.50 +/- 0.64 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HA SER 13 - QG1 ILE 56 23.96 +/- 1.61 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 574 (1.88, 1.72, 31.79 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 4.48, residual support = 117.1: * O T HB ILE 56 - QG1 ILE 56 2.27 +/- 0.06 99.800% * 98.6066% (1.00 10.00 4.48 117.13) = 100.000% kept T QB LYS+ 106 - QG1 ILE 56 8.36 +/- 0.42 0.042% * 0.7536% (0.76 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG1 ILE 56 7.93 +/- 0.43 0.063% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG1 ILE 56 8.40 +/- 0.49 0.040% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG1 ILE 56 8.79 +/- 0.82 0.039% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG1 ILE 56 10.63 +/- 0.50 0.010% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG1 ILE 56 13.47 +/- 0.70 0.002% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG1 ILE 56 15.53 +/- 0.54 0.001% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG1 ILE 56 17.13 +/- 0.52 0.001% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG1 ILE 56 15.11 +/- 0.47 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG1 ILE 56 18.99 +/- 0.58 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG1 ILE 56 18.08 +/- 0.85 0.000% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG1 ILE 56 22.49 +/- 0.62 0.000% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.71 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 = 4.62, residual support = 117.1: * O T QG2 ILE 56 - QG1 ILE 56 2.07 +/- 0.04 99.963% * 98.4757% (1.00 10.00 4.62 117.13) = 100.000% kept QB ALA 91 - QG1 ILE 56 9.36 +/- 1.09 0.023% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QG1 ILE 56 9.64 +/- 0.70 0.011% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 34 - QG1 ILE 56 14.86 +/- 0.45 0.001% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG1 ILE 56 17.82 +/- 0.84 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QG1 ILE 56 23.70 +/- 0.77 0.000% * 0.9315% (0.95 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QG1 ILE 56 15.66 +/- 0.51 0.001% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QG1 ILE 56 17.29 +/- 0.52 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QG1 ILE 56 16.61 +/- 0.56 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 71 - QG1 ILE 56 17.21 +/- 0.80 0.000% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 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 = 0.931, support = 6.6, residual support = 141.4: * O T HA PRO 58 - HD2 PRO 58 3.79 +/- 0.00 54.967% * 96.7808% (0.95 10.00 6.70 144.64) = 97.778% kept HA ILE 56 - HD2 PRO 58 3.93 +/- 0.27 44.818% * 2.6968% (0.26 1.00 2.00 0.02) = 2.221% kept HA THR 46 - HD2 PRO 58 10.04 +/- 0.84 0.176% * 0.0587% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 58 13.88 +/- 0.66 0.024% * 0.0509% (0.50 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 58 19.44 +/- 0.43 0.003% * 0.0966% (0.94 1.00 0.02 0.02) = 0.000% HA LEU 123 - HD2 PRO 58 17.06 +/- 0.72 0.007% * 0.0363% (0.36 1.00 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 58 21.17 +/- 0.38 0.002% * 0.0934% (0.91 1.00 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 58 25.01 +/- 1.83 0.001% * 0.0966% (0.94 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HD2 PRO 58 22.00 +/- 0.52 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 58 28.34 +/- 0.61 0.000% * 0.0509% (0.50 1.00 0.02 0.02) = 0.000% HA ASN 35 - HD2 PRO 58 26.75 +/- 0.69 0.000% * 0.0241% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.72 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 = 144.6: * O T HB2 PRO 58 - HD2 PRO 58 4.01 +/- 0.24 99.378% * 99.3830% (0.95 10.00 6.62 144.64) = 100.000% kept HB2 GLN 116 - HD2 PRO 58 11.04 +/- 0.62 0.244% * 0.0563% (0.54 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HD2 PRO 58 10.46 +/- 0.63 0.358% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HD2 PRO 58 16.95 +/- 0.56 0.019% * 0.0722% (0.69 1.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HD2 PRO 58 26.83 +/- 0.57 0.001% * 0.4456% (0.42 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 58 29.22 +/- 0.70 0.001% * 0.0276% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.09 A, kept. Peak 585 (1.89, 3.81, 50.93 ppm): 12 chemical-shift based assignments, quality = 0.79, support = 7.04, residual support = 144.6: * O T HB3 PRO 58 - HD2 PRO 58 3.65 +/- 0.24 90.565% * 97.3078% (0.79 10.00 7.04 144.64) = 99.992% kept HB ILE 56 - HD2 PRO 58 5.67 +/- 0.26 6.627% * 0.0973% (0.79 1.00 0.02 0.02) = 0.007% HG2 ARG+ 54 - HD2 PRO 58 6.78 +/- 0.44 2.737% * 0.0180% (0.15 1.00 0.02 0.02) = 0.001% HB2 MET 92 - HD2 PRO 58 14.28 +/- 0.80 0.027% * 0.1124% (0.91 1.00 0.02 0.02) = 0.000% T HB3 GLN 30 - HD2 PRO 58 20.96 +/- 0.70 0.003% * 1.1650% (0.95 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 PRO 58 14.85 +/- 0.57 0.021% * 0.0479% (0.39 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 PRO 58 28.15 +/- 0.44 0.000% * 1.1020% (0.89 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 PRO 58 16.79 +/- 0.54 0.010% * 0.0204% (0.17 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 PRO 58 19.70 +/- 0.93 0.004% * 0.0360% (0.29 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 PRO 58 20.37 +/- 0.73 0.003% * 0.0437% (0.36 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 PRO 58 22.43 +/- 0.62 0.002% * 0.0290% (0.24 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HD2 PRO 58 30.43 +/- 3.06 0.001% * 0.0204% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 4 structures by 0.26 A, kept. Peak 586 (2.08, 3.81, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 144.6: * O T HG2 PRO 58 - HD2 PRO 58 2.91 +/- 0.00 99.715% * 98.7160% (0.95 10.00 6.62 144.64) = 100.000% kept T HG3 PRO 52 - HD2 PRO 58 11.22 +/- 0.72 0.033% * 0.9872% (0.95 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HD2 PRO 58 8.41 +/- 0.80 0.250% * 0.0305% (0.29 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 58 22.54 +/- 1.69 0.001% * 0.0978% (0.94 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 58 19.98 +/- 0.86 0.001% * 0.0370% (0.36 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 58 30.20 +/- 2.98 0.000% * 0.0968% (0.93 1.00 0.02 0.02) = 0.000% QB GLN 32 - HD2 PRO 58 24.95 +/- 0.68 0.000% * 0.0195% (0.19 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 58 24.32 +/- 1.30 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.14 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 = 144.6: * O T HB2 PRO 58 - HA PRO 58 2.65 +/- 0.17 99.974% * 99.2784% (1.00 10.00 5.98 144.64) = 100.000% kept T HB2 GLN 116 - HA PRO 58 11.35 +/- 0.75 0.018% * 0.5621% (0.57 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA PRO 58 15.64 +/- 0.48 0.002% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA PRO 58 13.66 +/- 0.67 0.006% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA PRO 58 24.92 +/- 0.44 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 58 28.57 +/- 0.74 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 590 (1.89, 4.41, 66.06 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 6.21, residual support = 144.6: * O T HB3 PRO 58 - HA PRO 58 2.39 +/- 0.17 99.919% * 98.4544% (0.84 10.00 6.21 144.64) = 99.999% kept T HB ILE 56 - HA PRO 58 8.42 +/- 0.16 0.056% * 0.9845% (0.84 10.00 0.02 0.02) = 0.001% HG2 ARG+ 54 - HA PRO 58 10.09 +/- 0.51 0.020% * 0.0182% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA PRO 58 16.97 +/- 0.67 0.001% * 0.1138% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA PRO 58 15.09 +/- 0.42 0.002% * 0.0485% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA PRO 58 19.43 +/- 0.73 0.000% * 0.1179% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 58 15.96 +/- 0.55 0.001% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA PRO 58 21.62 +/- 0.69 0.000% * 0.0442% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 58 20.43 +/- 0.68 0.000% * 0.0294% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA PRO 58 25.83 +/- 0.40 0.000% * 0.1115% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA PRO 58 21.54 +/- 0.92 0.000% * 0.0364% (0.31 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA PRO 58 27.39 +/- 2.78 0.000% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 144.6: * O T HG2 PRO 58 - HA PRO 58 3.97 +/- 0.00 99.644% * 98.7160% (1.00 10.00 5.98 144.64) = 99.999% kept T HG3 PRO 52 - HA PRO 58 14.55 +/- 0.77 0.044% * 0.9872% (1.00 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA PRO 58 10.74 +/- 0.62 0.277% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA PRO 58 16.39 +/- 0.98 0.022% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 58 19.70 +/- 1.62 0.008% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 58 27.13 +/- 2.64 0.001% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 58 23.42 +/- 0.71 0.002% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 58 24.37 +/- 1.16 0.002% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.30 A, kept. Peak 592 (3.81, 4.41, 66.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.7, residual support = 144.6: * O T HD2 PRO 58 - HA PRO 58 3.79 +/- 0.00 99.571% * 98.5403% (0.95 10.00 6.70 144.64) = 100.000% kept HB2 CYS 53 - HA PRO 58 9.62 +/- 0.74 0.424% * 0.0355% (0.34 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HA PRO 58 23.80 +/- 0.62 0.002% * 1.0325% (0.99 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HA PRO 58 24.50 +/- 0.40 0.001% * 0.2896% (0.28 10.00 0.02 0.02) = 0.000% HA VAL 83 - HA PRO 58 23.18 +/- 0.62 0.002% * 0.1021% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.12 A, kept. Peak 593 (4.41, 2.35, 31.07 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 144.6: * O T HA PRO 58 - HB2 PRO 58 2.65 +/- 0.17 98.938% * 99.4356% (1.00 10.00 5.98 144.64) = 100.000% kept HA ILE 56 - HB2 PRO 58 5.84 +/- 0.36 1.039% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 PRO 58 13.22 +/- 0.75 0.007% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 PRO 58 12.73 +/- 0.54 0.008% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 PRO 58 14.04 +/- 0.95 0.005% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 PRO 58 18.40 +/- 0.42 0.001% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 PRO 58 20.08 +/- 0.66 0.001% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 PRO 58 23.93 +/- 1.77 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PRO 58 20.98 +/- 0.66 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 PRO 58 27.22 +/- 0.65 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 PRO 58 26.32 +/- 0.83 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 594 (2.35, 2.35, 31.07 ppm): 1 diagonal assignment: * HB2 PRO 58 - HB2 PRO 58 (1.00) kept Peak 595 (1.89, 2.35, 31.07 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 144.6: * O T HB3 PRO 58 - HB2 PRO 58 1.75 +/- 0.00 99.989% * 98.9371% (0.84 10.00 4.22 144.64) = 100.000% kept HB ILE 56 - HB2 PRO 58 8.44 +/- 0.34 0.008% * 0.0989% (0.84 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 PRO 58 10.51 +/- 0.71 0.002% * 0.0183% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 PRO 58 17.33 +/- 0.65 0.000% * 0.1143% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 PRO 58 15.41 +/- 0.66 0.000% * 0.0487% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 58 23.04 +/- 0.62 0.000% * 0.4446% (0.38 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 58 15.93 +/- 0.85 0.000% * 0.0207% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 PRO 58 21.54 +/- 0.75 0.000% * 0.1184% (1.00 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PRO 58 27.00 +/- 0.74 0.000% * 0.1120% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 58 22.58 +/- 0.85 0.000% * 0.0366% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 58 22.23 +/- 0.76 0.000% * 0.0295% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 58 29.31 +/- 2.89 0.000% * 0.0207% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 596 (2.08, 2.35, 31.07 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 144.6: * O T HG2 PRO 58 - HB2 PRO 58 2.44 +/- 0.26 99.986% * 98.7160% (1.00 10.00 4.00 144.64) = 100.000% kept T HG3 PRO 52 - HB2 PRO 58 14.81 +/- 0.70 0.002% * 0.9872% (1.00 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 PRO 58 11.45 +/- 0.64 0.011% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 58 17.36 +/- 0.72 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 58 21.89 +/- 1.66 0.000% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 58 29.01 +/- 2.76 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 58 25.23 +/- 0.77 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 58 26.41 +/- 1.14 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.02 A, kept. Peak 597 (3.81, 2.35, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 144.6: * O T HD2 PRO 58 - HB2 PRO 58 4.01 +/- 0.24 99.692% * 98.5403% (0.95 10.00 6.62 144.64) = 100.000% kept HB2 CYS 53 - HB2 PRO 58 10.74 +/- 0.57 0.302% * 0.0355% (0.34 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB2 PRO 58 24.91 +/- 0.70 0.002% * 1.0325% (0.99 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB2 PRO 58 25.82 +/- 0.67 0.002% * 0.2896% (0.28 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 PRO 58 24.80 +/- 0.55 0.002% * 0.1021% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.19 A, kept. Peak 598 (4.41, 1.89, 31.07 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 6.21, residual support = 144.6: * O T HA PRO 58 - HB3 PRO 58 2.39 +/- 0.17 99.584% * 99.1888% (0.84 10.00 6.21 144.64) = 99.999% kept T HA ILE 56 - HB3 PRO 58 6.20 +/- 0.25 0.403% * 0.2758% (0.23 10.00 0.02 0.02) = 0.001% HA GLN 17 - HB3 PRO 58 12.67 +/- 0.52 0.005% * 0.0522% (0.44 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 58 13.10 +/- 0.93 0.004% * 0.0602% (0.51 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 PRO 58 14.95 +/- 1.09 0.002% * 0.0372% (0.31 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 PRO 58 18.44 +/- 0.43 0.001% * 0.0990% (0.83 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 PRO 58 20.73 +/- 0.41 0.000% * 0.0957% (0.81 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 58 23.89 +/- 1.57 0.000% * 0.0990% (0.83 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PRO 58 21.67 +/- 0.64 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 58 27.66 +/- 0.66 0.000% * 0.0522% (0.44 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 PRO 58 26.80 +/- 0.65 0.000% * 0.0247% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 599 (2.35, 1.89, 31.07 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 144.6: * O T HB2 PRO 58 - HB3 PRO 58 1.75 +/- 0.00 99.996% * 99.1367% (0.84 10.00 4.22 144.64) = 100.000% kept HB2 GLN 116 - HB3 PRO 58 10.46 +/- 1.20 0.003% * 0.0561% (0.47 1.00 0.02 0.02) = 0.000% T HB3 PHE 97 - HB3 PRO 58 16.96 +/- 0.67 0.000% * 0.7199% (0.61 10.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 PRO 58 13.96 +/- 0.64 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 PRO 58 26.51 +/- 0.61 0.000% * 0.0444% (0.37 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 58 30.78 +/- 0.79 0.000% * 0.0276% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 600 (1.89, 1.89, 31.07 ppm): 1 diagonal assignment: * HB3 PRO 58 - HB3 PRO 58 (0.70) kept Peak 601 (2.08, 1.89, 31.07 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 144.6: * O T HG2 PRO 58 - HB3 PRO 58 2.83 +/- 0.26 99.963% * 97.0168% (0.84 10.00 4.22 144.64) = 100.000% kept T HG3 PRO 52 - HB3 PRO 58 14.71 +/- 0.73 0.006% * 0.9702% (0.84 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 PRO 58 11.56 +/- 0.71 0.028% * 0.0299% (0.26 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HB3 PRO 58 21.76 +/- 1.56 0.001% * 0.9616% (0.83 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 PRO 58 29.00 +/- 2.56 0.000% * 0.9510% (0.82 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 58 17.81 +/- 0.97 0.002% * 0.0364% (0.31 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 58 25.42 +/- 0.67 0.000% * 0.0192% (0.17 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 58 26.40 +/- 1.23 0.000% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.44 A, kept. Peak 602 (3.81, 1.89, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.79, support = 7.04, residual support = 144.6: * O T HD2 PRO 58 - HB3 PRO 58 3.65 +/- 0.24 99.796% * 98.5403% (0.79 10.00 7.04 144.64) = 100.000% kept HB2 CYS 53 - HB3 PRO 58 10.39 +/- 0.83 0.201% * 0.0355% (0.28 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 PRO 58 25.56 +/- 0.75 0.001% * 1.0325% (0.83 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB3 PRO 58 26.38 +/- 0.38 0.001% * 0.2896% (0.23 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 PRO 58 24.99 +/- 0.61 0.001% * 0.1021% (0.82 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.08 A, kept. Peak 603 (4.41, 2.08, 28.60 ppm): 22 chemical-shift based assignments, quality = 0.99, support = 5.92, residual support = 143.2: * O T HA PRO 58 - HG2 PRO 58 3.97 +/- 0.00 47.294% * 97.3513% (1.00 10.00 5.98 144.64) = 99.027% kept HA ILE 56 - HG2 PRO 58 3.93 +/- 0.28 50.881% * 0.8876% (0.28 1.00 0.66 0.02) = 0.971% HA THR 46 - HG3 PRO 52 7.62 +/- 0.91 1.461% * 0.0478% (0.49 1.00 0.02 0.02) = 0.002% T HA PRO 58 - HG3 PRO 52 14.55 +/- 0.77 0.020% * 0.7881% (0.81 10.00 0.02 0.02) = 0.000% HA ILE 56 - HG3 PRO 52 9.77 +/- 0.70 0.229% * 0.0219% (0.23 1.00 0.02 0.02) = 0.000% HA THR 46 - HG2 PRO 58 12.11 +/- 0.69 0.062% * 0.0590% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HG2 PRO 58 14.41 +/- 0.52 0.022% * 0.0512% (0.53 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 PRO 58 15.02 +/- 0.75 0.017% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 PRO 58 20.00 +/- 0.32 0.003% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG2 PRO 58 20.68 +/- 0.42 0.002% * 0.0940% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 PRO 58 25.68 +/- 1.62 0.001% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 17 - HG3 PRO 52 22.24 +/- 1.22 0.002% * 0.0415% (0.43 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 52 25.63 +/- 0.81 0.001% * 0.0761% (0.78 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 52 26.70 +/- 1.12 0.001% * 0.0786% (0.81 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG2 PRO 58 21.41 +/- 0.53 0.002% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 PRO 52 25.01 +/- 1.09 0.001% * 0.0296% (0.30 1.00 0.02 0.02) = 0.000% HA SER 37 - HG2 PRO 58 28.26 +/- 0.56 0.000% * 0.0512% (0.53 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 52 32.25 +/- 2.16 0.000% * 0.0786% (0.81 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG2 PRO 58 26.86 +/- 0.70 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 PRO 52 25.90 +/- 0.70 0.001% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 52 33.22 +/- 0.95 0.000% * 0.0415% (0.43 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG3 PRO 52 29.65 +/- 0.99 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.37 A, kept. Peak 604 (2.35, 2.08, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.616, support = 4.87, residual support = 173.9: * O T HB2 PRO 58 - HG2 PRO 58 2.44 +/- 0.26 13.772% * 87.8577% (1.00 10.00 4.00 144.64) = 56.116% kept O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 86.219% * 10.9746% (0.12 10.00 5.98 211.30) = 43.884% kept HB2 GLN 116 - HG2 PRO 58 8.51 +/- 0.72 0.008% * 0.0497% (0.57 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 14.81 +/- 0.70 0.000% * 0.7113% (0.81 10.00 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 PRO 58 12.13 +/- 0.70 0.001% * 0.1356% (0.15 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 PRO 58 16.11 +/- 0.42 0.000% * 0.0638% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HG3 PRO 52 16.40 +/- 0.67 0.000% * 0.0403% (0.46 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 PRO 52 20.43 +/- 0.64 0.000% * 0.0516% (0.59 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 PRO 58 26.18 +/- 0.57 0.000% * 0.0394% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 PRO 52 30.07 +/- 0.79 0.000% * 0.0319% (0.36 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 28.28 +/- 1.04 0.000% * 0.0198% (0.23 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 30.95 +/- 0.62 0.000% * 0.0244% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 605 (1.89, 2.08, 28.60 ppm): 24 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 144.6: * O T HB3 PRO 58 - HG2 PRO 58 2.83 +/- 0.26 91.947% * 96.9979% (0.84 10.00 4.22 144.64) = 99.992% kept HB2 MET 92 - HG3 PRO 52 5.59 +/- 0.99 6.418% * 0.0907% (0.78 1.00 0.02 0.02) = 0.007% HB ILE 56 - HG2 PRO 58 6.42 +/- 0.29 0.783% * 0.0970% (0.84 1.00 0.02 0.02) = 0.001% HB ILE 56 - HG3 PRO 52 7.24 +/- 0.95 0.471% * 0.0785% (0.68 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HG3 PRO 52 14.71 +/- 0.73 0.005% * 0.7853% (0.68 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 PRO 52 7.84 +/- 0.71 0.240% * 0.0145% (0.12 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 14.58 +/- 0.98 0.006% * 0.3528% (0.30 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 9.07 +/- 0.69 0.093% * 0.0179% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 PRO 58 15.38 +/- 0.61 0.004% * 0.1121% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 12.34 +/- 0.75 0.015% * 0.0290% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 PRO 58 14.53 +/- 0.53 0.006% * 0.0477% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 PRO 52 14.24 +/- 0.53 0.006% * 0.0387% (0.33 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 22.09 +/- 0.66 0.000% * 0.4358% (0.38 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 15.54 +/- 0.56 0.004% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 PRO 58 22.01 +/- 0.71 0.000% * 0.1161% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 PRO 52 23.33 +/- 1.05 0.000% * 0.0940% (0.81 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 21.14 +/- 0.82 0.001% * 0.0358% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 19.79 +/- 0.95 0.001% * 0.0165% (0.14 1.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG2 PRO 58 31.07 +/- 2.87 0.000% * 0.2034% (0.18 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 PRO 58 27.71 +/- 0.50 0.000% * 0.1099% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 23.04 +/- 0.68 0.000% * 0.0290% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 PRO 52 32.21 +/- 1.02 0.000% * 0.0889% (0.77 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 25.90 +/- 0.84 0.000% * 0.0234% (0.20 1.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 PRO 52 37.39 +/- 3.84 0.000% * 0.1646% (0.14 10.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.44 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 = 144.6: * O T HD2 PRO 58 - HG2 PRO 58 2.91 +/- 0.00 98.622% * 98.7117% (0.95 10.00 6.62 144.64) = 99.999% kept HB2 CYS 53 - HG3 PRO 52 6.42 +/- 0.67 1.254% * 0.0288% (0.28 1.00 0.02 49.48) = 0.000% T HD2 PRO 58 - HG3 PRO 52 11.22 +/- 0.72 0.033% * 0.7991% (0.77 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 PRO 58 9.46 +/- 0.56 0.090% * 0.0356% (0.34 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 52 19.16 +/- 0.74 0.001% * 0.0828% (0.79 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 PRO 58 24.09 +/- 0.51 0.000% * 0.1023% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HG2 PRO 58 25.43 +/- 0.61 0.000% * 0.1034% (0.99 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 52 29.36 +/- 0.67 0.000% * 0.0837% (0.80 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 58 26.50 +/- 0.47 0.000% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 52 30.51 +/- 0.99 0.000% * 0.0235% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 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 = 2.96, residual support = 55.0: * O T HB2 PHE 59 - HA PHE 59 2.98 +/- 0.21 99.664% * 99.6348% (1.00 10.00 2.96 54.98) = 100.000% kept QB PHE 55 - HA PHE 59 8.37 +/- 0.57 0.240% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA PHE 59 11.25 +/- 0.72 0.041% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 59 12.23 +/- 0.36 0.023% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 59 13.28 +/- 0.41 0.014% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA PHE 59 12.92 +/- 0.95 0.018% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 610 (3.16, 4.35, 60.90 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.93, residual support = 55.0: * O T HB3 PHE 59 - HA PHE 59 2.52 +/- 0.20 100.000% * 99.9552% (1.00 10.00 3.93 54.98) = 100.000% kept HB3 TRP 49 - HA PHE 59 19.70 +/- 0.48 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.56 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 = 2.96, residual support = 55.0: * O T HA PHE 59 - HB2 PHE 59 2.98 +/- 0.21 99.937% * 99.8386% (1.00 10.00 2.96 54.98) = 100.000% kept HA ASP- 113 - HB2 PHE 59 10.42 +/- 0.70 0.057% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 PHE 59 17.50 +/- 0.88 0.003% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PHE 59 17.18 +/- 0.64 0.003% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 PHE 59 22.61 +/- 0.92 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 612 (3.32, 3.32, 39.73 ppm): 1 diagonal assignment: * HB2 PHE 59 - HB2 PHE 59 (1.00) kept Peak 613 (3.16, 3.32, 39.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 55.0: * O T HB3 PHE 59 - HB2 PHE 59 1.75 +/- 0.00 100.000% * 99.9552% (1.00 10.00 3.44 54.98) = 100.000% kept HB3 TRP 49 - HB2 PHE 59 17.24 +/- 1.02 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 614 (4.35, 3.16, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.93, residual support = 55.0: * O T HA PHE 59 - HB3 PHE 59 2.52 +/- 0.20 99.954% * 99.8386% (1.00 10.00 3.93 54.98) = 100.000% kept HA ASP- 113 - HB3 PHE 59 9.22 +/- 0.59 0.044% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB3 PHE 59 18.00 +/- 0.59 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PHE 59 17.44 +/- 0.63 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 PHE 59 23.20 +/- 0.80 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 615 (3.32, 3.16, 39.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 55.0: * O T HB2 PHE 59 - HB3 PHE 59 1.75 +/- 0.00 99.963% * 99.6348% (1.00 10.00 3.44 54.98) = 100.000% kept QB PHE 55 - HB3 PHE 59 6.90 +/- 0.53 0.030% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HB3 PHE 59 9.62 +/- 0.46 0.004% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HB3 PHE 59 11.00 +/- 0.33 0.002% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB3 PHE 59 11.99 +/- 0.67 0.001% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HB3 PHE 59 14.33 +/- 0.50 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 616 (3.16, 3.16, 39.73 ppm): 1 diagonal assignment: * HB3 PHE 59 - HB3 PHE 59 (1.00) kept Peak 617 (3.92, 3.92, 62.21 ppm): 1 diagonal assignment: * HA PHE 60 - HA PHE 60 (1.00) kept Peak 618 (3.40, 3.92, 62.21 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 68.3: * O T HB2 PHE 60 - HA PHE 60 2.90 +/- 0.15 99.994% * 99.9010% (1.00 10.00 4.00 68.31) = 100.000% kept HB2 TRP 87 - HA PHE 60 14.76 +/- 0.50 0.006% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 619 (2.97, 3.92, 62.21 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 68.3: * O T HB3 PHE 60 - HA PHE 60 2.58 +/- 0.25 99.952% * 99.7797% (1.00 10.00 4.00 68.31) = 100.000% kept HB2 PHE 97 - HA PHE 60 9.78 +/- 0.44 0.038% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA PHE 60 13.03 +/- 0.61 0.007% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 60 15.31 +/- 0.76 0.003% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA PHE 60 19.39 +/- 0.72 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 620 (3.92, 3.40, 40.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 68.3: * O T HA PHE 60 - HB2 PHE 60 2.90 +/- 0.15 99.915% * 99.8400% (1.00 10.00 4.00 68.31) = 100.000% kept HB THR 94 - HB2 PHE 60 10.24 +/- 0.77 0.054% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 60 13.22 +/- 0.80 0.011% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 60 13.90 +/- 0.58 0.009% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 60 15.75 +/- 0.61 0.004% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 PHE 60 14.62 +/- 0.57 0.007% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 621 (3.40, 3.40, 40.02 ppm): 1 diagonal assignment: * HB2 PHE 60 - HB2 PHE 60 (1.00) kept Peak 622 (2.97, 3.40, 40.02 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 68.3: * O T HB3 PHE 60 - HB2 PHE 60 1.75 +/- 0.00 99.998% * 99.7797% (1.00 10.00 4.00 68.31) = 100.000% kept HB2 PHE 97 - HB2 PHE 60 11.42 +/- 0.91 0.002% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HB2 PHE 60 13.51 +/- 1.04 0.001% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 PHE 60 14.34 +/- 0.61 0.000% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HB2 PHE 60 20.23 +/- 0.72 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 623 (3.92, 2.97, 40.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 68.3: * O T HA PHE 60 - HB3 PHE 60 2.58 +/- 0.25 99.951% * 99.8400% (1.00 10.00 4.00 68.31) = 100.000% kept HB THR 94 - HB3 PHE 60 9.95 +/- 0.70 0.033% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QB SER 117 - HB3 PHE 60 13.17 +/- 0.50 0.006% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 PHE 60 14.54 +/- 0.74 0.004% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB3 PHE 60 15.37 +/- 0.53 0.002% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% QB SER 48 - HB3 PHE 60 14.86 +/- 0.41 0.003% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 624 (3.40, 2.97, 40.02 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 68.3: * O T HB2 PHE 60 - HB3 PHE 60 1.75 +/- 0.00 100.000% * 99.9010% (1.00 10.00 4.00 68.31) = 100.000% kept HB2 TRP 87 - HB3 PHE 60 13.90 +/- 0.90 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.59 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 = 18.0: * O T QB ALA 61 - HA ALA 61 2.14 +/- 0.01 99.870% * 98.4786% (1.00 10.00 2.21 17.98) = 100.000% kept QG LYS+ 66 - HA ALA 61 7.58 +/- 0.99 0.067% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% T QB ALA 110 - HA ALA 61 12.23 +/- 0.53 0.003% * 0.9091% (0.92 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 61 9.62 +/- 0.51 0.013% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 61 8.58 +/- 0.79 0.029% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 61 11.22 +/- 0.87 0.006% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 61 11.59 +/- 0.70 0.004% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 61 11.06 +/- 0.52 0.006% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 61 13.58 +/- 1.17 0.002% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 61 17.67 +/- 1.22 0.000% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 61 18.65 +/- 1.25 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 61 17.75 +/- 1.43 0.000% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 61 23.05 +/- 1.04 0.000% * 0.0518% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 628 (3.74, 1.43, 17.92 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.21, residual support = 18.0: * O T HA ALA 61 - QB ALA 61 2.14 +/- 0.01 99.386% * 98.9510% (1.00 10.00 2.21 17.98) = 100.000% kept HD3 PRO 58 - QB ALA 61 5.30 +/- 0.31 0.467% * 0.0444% (0.45 1.00 0.02 1.01) = 0.000% HD3 PRO 58 - QB ALA 110 6.55 +/- 0.39 0.132% * 0.0328% (0.33 1.00 0.02 0.02) = 0.000% T HA ALA 61 - QB ALA 110 12.23 +/- 0.53 0.003% * 0.7322% (0.74 10.00 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 61 11.22 +/- 0.32 0.005% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 61 11.54 +/- 0.57 0.004% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 110 13.37 +/- 0.42 0.002% * 0.0163% (0.16 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 110 19.40 +/- 0.81 0.000% * 0.0693% (0.70 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 61 17.16 +/- 0.60 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 110 18.20 +/- 0.59 0.000% * 0.0163% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.73 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 2.94 +/- 0.19 99.997% * 99.9434% (1.00 10.00 3.00 41.03) = 100.000% kept HB2 PRO 52 - HA ASP- 62 16.97 +/- 0.88 0.003% * 0.0566% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.03 A, kept. Peak 632 (2.45, 4.22, 57.45 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB3 ASP- 62 - HA ASP- 62 2.72 +/- 0.17 99.998% * 99.7306% (0.98 10.00 3.00 41.03) = 100.000% kept HG3 MET 96 - HA ASP- 62 17.70 +/- 0.42 0.001% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 62 24.61 +/- 1.88 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA ASP- 62 25.33 +/- 0.49 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 62 25.50 +/- 1.05 0.000% * 0.0495% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.02 A, kept. Peak 633 (4.22, 2.65, 41.28 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 41.0: * O T HA ASP- 62 - HB2 ASP- 62 2.94 +/- 0.19 99.973% * 99.8236% (1.00 10.00 3.00 41.03) = 100.000% kept HA SER 117 - HB2 ASP- 62 11.83 +/- 0.57 0.027% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB THR 26 - HB2 ASP- 62 23.79 +/- 0.39 0.000% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA SER 82 - HB2 ASP- 62 27.17 +/- 0.33 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 634 (2.65, 2.65, 41.28 ppm): 1 diagonal assignment: * HB2 ASP- 62 - HB2 ASP- 62 (1.00) kept Peak 635 (2.45, 2.65, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB3 ASP- 62 - HB2 ASP- 62 1.75 +/- 0.00 100.000% * 99.7306% (0.98 10.00 3.00 41.03) = 100.000% kept HG3 MET 96 - HB2 ASP- 62 16.38 +/- 0.35 0.000% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 ASP- 62 24.48 +/- 0.36 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 62 25.35 +/- 1.74 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 62 26.35 +/- 1.01 0.000% * 0.0495% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 636 (4.22, 2.45, 41.28 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HA ASP- 62 - HB3 ASP- 62 2.72 +/- 0.17 99.987% * 99.8236% (0.98 10.00 3.00 41.03) = 100.000% kept HA SER 117 - HB3 ASP- 62 12.66 +/- 0.78 0.013% * 0.0565% (0.55 1.00 0.02 0.02) = 0.000% HB THR 26 - HB3 ASP- 62 23.72 +/- 0.64 0.000% * 0.0921% (0.90 1.00 0.02 0.02) = 0.000% HA SER 82 - HB3 ASP- 62 27.21 +/- 0.68 0.000% * 0.0278% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 637 (2.65, 2.45, 41.28 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB2 ASP- 62 - HB3 ASP- 62 1.75 +/- 0.00 100.000% * 99.4370% (0.98 10.00 3.00 41.03) = 100.000% kept T HB2 PRO 52 - HB3 ASP- 62 14.98 +/- 0.97 0.000% * 0.5630% (0.55 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 638 (2.45, 2.45, 41.28 ppm): 1 diagonal assignment: * HB3 ASP- 62 - HB3 ASP- 62 (0.96) kept Peak 639 (3.50, 3.50, 57.67 ppm): 1 diagonal assignment: * HA LEU 63 - HA LEU 63 (1.00) kept Peak 640 (1.34, 3.50, 57.67 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 243.0: * O T HB2 LEU 63 - HA LEU 63 2.95 +/- 0.07 99.697% * 99.1997% (1.00 10.00 6.28 242.98) = 100.000% kept QB ALA 124 - HA LEU 63 9.33 +/- 1.22 0.208% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LEU 63 10.58 +/- 0.81 0.055% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 63 14.33 +/- 0.82 0.008% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 63 13.96 +/- 0.48 0.009% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 63 14.34 +/- 0.71 0.008% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 63 17.38 +/- 0.59 0.002% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 63 18.09 +/- 0.37 0.002% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA LEU 63 20.20 +/- 0.81 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 63 15.02 +/- 0.46 0.006% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 63 21.29 +/- 1.03 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 63 20.77 +/- 0.57 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 63 18.80 +/- 0.50 0.002% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 641 (0.88, 3.50, 57.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 243.0: * O T HB3 LEU 63 - HA LEU 63 2.54 +/- 0.19 94.671% * 99.7424% (1.00 10.00 5.98 242.98) = 99.998% kept QD1 LEU 123 - HA LEU 63 4.35 +/- 0.59 4.778% * 0.0340% (0.34 1.00 0.02 0.02) = 0.002% QG1 VAL 70 - HA LEU 63 6.38 +/- 0.43 0.469% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 63 8.88 +/- 0.62 0.066% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 63 11.75 +/- 0.94 0.013% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA LEU 63 15.09 +/- 0.31 0.002% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 642 (1.06, 3.50, 57.67 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 243.0: * O T HG LEU 63 - HA LEU 63 2.83 +/- 0.40 99.855% * 99.8120% (1.00 10.00 5.98 242.98) = 100.000% kept QG1 VAL 107 - HA LEU 63 8.96 +/- 0.39 0.133% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 63 13.82 +/- 0.75 0.012% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA LEU 63 20.31 +/- 0.48 0.001% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.03 A, kept. Peak 643 (0.58, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.618, support = 5.67, residual support = 243.0: T QD2 LEU 63 - HA LEU 63 2.42 +/- 0.37 92.661% * 35.7505% (0.57 10.00 5.67 242.98) = 88.131% kept * T QD1 LEU 63 - HA LEU 63 3.86 +/- 0.15 7.065% * 63.1462% (1.00 10.00 5.68 242.98) = 11.868% kept QD2 LEU 115 - HA LEU 63 6.95 +/- 0.90 0.248% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HA LEU 63 10.77 +/- 0.89 0.018% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 12.34 +/- 0.68 0.007% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 17.76 +/- 0.88 0.001% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 63 18.86 +/- 0.60 0.001% * 0.0111% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.05 A, kept. Peak 644 (0.57, 3.50, 57.67 ppm): 8 chemical-shift based assignments, quality = 0.982, support = 5.67, residual support = 243.0: * T QD2 LEU 63 - HA LEU 63 2.42 +/- 0.37 92.652% * 63.5438% (1.00 10.00 5.67 242.98) = 95.862% kept T QD1 LEU 63 - HA LEU 63 3.86 +/- 0.15 7.064% * 35.9756% (0.57 10.00 5.68 242.98) = 4.138% kept QD2 LEU 115 - HA LEU 63 6.95 +/- 0.90 0.248% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 12.34 +/- 0.68 0.007% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 63 10.66 +/- 0.50 0.017% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HA LEU 63 11.48 +/- 0.47 0.010% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HA LEU 63 18.16 +/- 1.49 0.001% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 17.76 +/- 0.88 0.001% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.05 A, kept. Peak 645 (3.50, 1.34, 41.55 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 243.0: * O T HA LEU 63 - HB2 LEU 63 2.95 +/- 0.07 99.997% * 99.2046% (1.00 10.00 6.28 242.98) = 100.000% kept T HB2 HIS 22 - HB2 LEU 63 20.80 +/- 1.08 0.001% * 0.7581% (0.76 10.00 0.02 0.02) = 0.000% HA2 GLY 101 - HB2 LEU 63 18.32 +/- 0.73 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.41 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 = 243.0: * O T HB3 LEU 63 - HB2 LEU 63 1.75 +/- 0.00 99.864% * 99.7424% (1.00 10.00 6.31 242.98) = 100.000% kept QD1 LEU 123 - HB2 LEU 63 6.07 +/- 0.68 0.078% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 63 7.17 +/- 0.85 0.029% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HB2 LEU 63 7.14 +/- 0.55 0.026% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 63 11.16 +/- 1.14 0.002% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 63 13.12 +/- 0.24 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 648 (1.06, 1.34, 41.55 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 243.0: * O T HG LEU 63 - HB2 LEU 63 2.64 +/- 0.15 99.815% * 99.8120% (1.00 10.00 6.31 242.98) = 100.000% kept QG1 VAL 107 - HB2 LEU 63 7.80 +/- 0.48 0.175% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 LEU 63 12.86 +/- 1.05 0.009% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LEU 63 18.26 +/- 0.69 0.001% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 649 (0.58, 1.34, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.967, support = 6.24, residual support = 243.0: * O T QD1 LEU 63 - HB2 LEU 63 2.15 +/- 0.19 87.178% * 63.1462% (1.00 10.00 6.24 242.98) = 92.445% kept O T QD2 LEU 63 - HB2 LEU 63 3.09 +/- 0.26 12.583% * 35.7505% (0.57 10.00 6.22 242.98) = 7.555% kept QD2 LEU 115 - HB2 LEU 63 6.19 +/- 1.00 0.226% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 63 10.77 +/- 0.97 0.006% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 63 10.77 +/- 0.75 0.006% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 15.60 +/- 0.99 0.001% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 63 16.72 +/- 0.72 0.000% * 0.0111% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 0.654, support = 6.24, residual support = 243.0: O T QD1 LEU 63 - HB2 LEU 63 2.15 +/- 0.19 87.164% * 35.9756% (0.57 10.00 6.24 242.98) = 79.684% kept * O T QD2 LEU 63 - HB2 LEU 63 3.09 +/- 0.26 12.582% * 63.5438% (1.00 10.00 6.22 242.98) = 20.316% kept QD2 LEU 115 - HB2 LEU 63 6.19 +/- 1.00 0.226% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 63 10.77 +/- 0.97 0.006% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 LEU 63 9.39 +/- 0.71 0.013% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 LEU 63 9.97 +/- 0.61 0.009% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 LEU 63 15.95 +/- 1.67 0.001% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 15.60 +/- 0.99 0.001% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 243.0: * O T HA LEU 63 - HB3 LEU 63 2.54 +/- 0.19 99.998% * 99.8862% (1.00 10.00 5.98 242.98) = 100.000% kept HA2 GLY 101 - HB3 LEU 63 17.28 +/- 0.78 0.001% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB3 LEU 63 21.59 +/- 1.29 0.000% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 243.0: * O T HB2 LEU 63 - HB3 LEU 63 1.75 +/- 0.00 99.984% * 99.1997% (1.00 10.00 6.31 242.98) = 100.000% kept HB3 ASP- 44 - HB3 LEU 63 8.86 +/- 1.14 0.008% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 63 10.20 +/- 1.22 0.004% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LEU 63 12.06 +/- 0.94 0.001% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 63 12.70 +/- 0.58 0.001% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 63 12.95 +/- 0.70 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 63 16.52 +/- 0.61 0.000% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 63 16.34 +/- 0.60 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LEU 63 13.11 +/- 0.40 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LEU 63 18.08 +/- 1.32 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 63 19.22 +/- 1.27 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 63 19.23 +/- 0.93 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 63 17.02 +/- 0.55 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.53 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 = 243.0: * O T HG LEU 63 - HB3 LEU 63 2.92 +/- 0.23 99.696% * 99.8120% (1.00 10.00 6.00 242.98) = 100.000% kept QG1 VAL 107 - HB3 LEU 63 7.97 +/- 0.52 0.292% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 63 14.03 +/- 1.07 0.010% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 LEU 63 18.48 +/- 0.86 0.002% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.09 A, kept. Peak 655 (0.58, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.79, support = 5.93, residual support = 243.0: * O T QD1 LEU 63 - HB3 LEU 63 2.56 +/- 0.18 37.568% * 63.1462% (1.00 10.00 5.94 242.98) = 51.587% kept O T QD2 LEU 63 - HB3 LEU 63 2.36 +/- 0.32 62.274% * 35.7505% (0.57 10.00 5.91 242.98) = 48.413% kept QD2 LEU 115 - HB3 LEU 63 6.94 +/- 1.03 0.133% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 63 9.61 +/- 0.80 0.016% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 63 10.65 +/- 1.10 0.008% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 16.07 +/- 1.08 0.001% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 63 16.99 +/- 0.95 0.000% * 0.0111% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 656 (0.57, 0.88, 41.55 ppm): 8 chemical-shift based assignments, quality = 0.89, support = 5.92, residual support = 243.0: * O T QD2 LEU 63 - HB3 LEU 63 2.36 +/- 0.32 62.261% * 63.5438% (1.00 10.00 5.91 242.98) = 74.542% kept O T QD1 LEU 63 - HB3 LEU 63 2.56 +/- 0.18 37.558% * 35.9756% (0.57 10.00 5.94 242.98) = 25.458% kept T QD1 LEU 73 - HB3 LEU 63 10.65 +/- 1.10 0.008% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 63 6.94 +/- 1.03 0.133% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 63 8.94 +/- 0.89 0.023% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 63 9.54 +/- 0.74 0.016% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 63 16.53 +/- 1.90 0.001% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 16.07 +/- 1.08 0.001% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.83 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 = 243.0: * O T HA LEU 63 - HG LEU 63 2.83 +/- 0.40 99.997% * 99.8862% (1.00 10.00 5.98 242.98) = 100.000% kept HA2 GLY 101 - HG LEU 63 18.50 +/- 1.17 0.002% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HG LEU 63 22.38 +/- 0.92 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 4.01 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 = 243.0: * O T HB2 LEU 63 - HG LEU 63 2.64 +/- 0.15 99.844% * 99.1997% (1.00 10.00 6.31 242.98) = 100.000% kept HB3 ASP- 44 - HG LEU 63 8.94 +/- 0.79 0.075% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 63 10.42 +/- 0.97 0.036% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 63 11.89 +/- 0.62 0.013% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG LEU 63 12.92 +/- 1.03 0.010% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 63 14.15 +/- 1.26 0.006% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 63 15.23 +/- 1.02 0.003% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG LEU 63 13.08 +/- 0.62 0.008% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 63 16.49 +/- 0.41 0.002% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG LEU 63 19.44 +/- 1.05 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 63 19.80 +/- 1.16 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 63 16.96 +/- 0.40 0.002% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 63 20.78 +/- 1.16 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.15 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 = 243.0: * O T HB3 LEU 63 - HG LEU 63 2.92 +/- 0.23 93.976% * 99.7424% (1.00 10.00 6.00 242.98) = 99.998% kept QD1 LEU 123 - HG LEU 63 4.98 +/- 0.65 4.844% * 0.0340% (0.34 1.00 0.02 0.02) = 0.002% QG1 VAL 70 - HG LEU 63 7.08 +/- 1.01 0.925% * 0.0565% (0.57 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - HG LEU 63 8.58 +/- 0.91 0.215% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 63 12.01 +/- 1.29 0.028% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HG LEU 63 13.16 +/- 0.40 0.012% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 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 = 0.847, support = 5.65, residual support = 243.0: * O T QD1 LEU 63 - HG LEU 63 2.09 +/- 0.01 50.822% * 63.0834% (1.00 10.00 5.66 242.98) = 64.760% kept O T QD2 LEU 63 - HG LEU 63 2.11 +/- 0.02 48.847% * 35.7149% (0.57 10.00 5.64 242.98) = 35.239% kept QD2 LEU 115 - HG LEU 63 5.57 +/- 1.24 0.324% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HG LEU 63 10.26 +/- 1.02 0.005% * 0.3571% (0.57 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 11.77 +/- 0.90 0.002% * 0.6308% (1.00 10.00 0.02 0.02) = 0.000% T QG1 VAL 83 - HG LEU 63 17.64 +/- 0.70 0.000% * 0.1105% (0.18 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 16.70 +/- 1.14 0.000% * 0.0505% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 662 (0.57, 1.06, 26.21 ppm): 8 chemical-shift based assignments, quality = 0.839, support = 5.65, residual support = 243.0: * O T QD2 LEU 63 - HG LEU 63 2.11 +/- 0.02 48.844% * 63.5438% (1.00 10.00 5.64 242.98) = 62.931% kept O T QD1 LEU 63 - HG LEU 63 2.09 +/- 0.01 50.820% * 35.9756% (0.57 10.00 5.66 242.98) = 37.069% kept QD2 LEU 115 - HG LEU 63 5.57 +/- 1.24 0.324% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 11.77 +/- 0.90 0.002% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HG LEU 63 10.17 +/- 1.06 0.005% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HG LEU 63 10.37 +/- 0.77 0.004% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HG LEU 63 17.08 +/- 1.05 0.000% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 16.70 +/- 1.14 0.000% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 663 (3.50, 0.58, 26.34 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.68, residual support = 243.0: * T HA LEU 63 - QD1 LEU 63 3.86 +/- 0.15 97.103% * 98.5216% (1.00 10.00 5.68 242.98) = 99.998% kept T HA LEU 63 - QD1 LEU 73 12.34 +/- 0.68 0.098% * 0.9852% (1.00 10.00 0.02 0.02) = 0.001% T HA LEU 63 - QD1 LEU 104 10.77 +/- 0.89 0.230% * 0.2412% (0.24 10.00 0.02 0.02) = 0.001% HB2 HIS 22 - QD1 LEU 73 10.61 +/- 0.63 0.251% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 104 7.97 +/- 0.81 1.824% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 73 9.90 +/- 1.06 0.440% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 63 14.27 +/- 0.58 0.041% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 63 17.80 +/- 0.60 0.010% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 104 22.64 +/- 0.65 0.002% * 0.0184% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.12 A, kept. Peak 664 (1.34, 0.58, 26.34 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 6.24, residual support = 243.0: * O T HB2 LEU 63 - QD1 LEU 63 2.15 +/- 0.19 93.999% * 95.2053% (1.00 10.00 6.24 242.98) = 99.998% kept HG2 LYS+ 99 - QD1 LEU 104 3.71 +/- 0.26 4.513% * 0.0132% (0.14 1.00 0.02 18.76) = 0.001% HB2 LEU 31 - QD1 LEU 73 5.12 +/- 0.40 0.659% * 0.0854% (0.90 1.00 0.02 3.23) = 0.001% T HB3 LEU 80 - QD1 LEU 73 8.79 +/- 0.59 0.024% * 0.9332% (0.98 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 63 6.07 +/- 0.71 0.232% * 0.0933% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 73 7.28 +/- 0.90 0.094% * 0.0762% (0.80 1.00 0.02 0.02) = 0.000% T HB2 LEU 63 - QD1 LEU 73 10.77 +/- 0.97 0.007% * 0.9521% (1.00 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 7.08 +/- 0.85 0.197% * 0.0187% (0.20 1.00 0.02 4.47) = 0.000% HB3 ASP- 44 - QD1 LEU 73 8.27 +/- 0.47 0.033% * 0.0933% (0.98 1.00 0.02 6.73) = 0.000% QB ALA 124 - QD1 LEU 63 9.48 +/- 0.91 0.024% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% T HB2 LEU 63 - QD1 LEU 104 10.77 +/- 0.75 0.007% * 0.2330% (0.24 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 63 9.21 +/- 0.75 0.021% * 0.0762% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 63 8.57 +/- 0.51 0.025% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 73 9.59 +/- 0.44 0.013% * 0.0654% (0.69 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 63 15.02 +/- 0.90 0.001% * 0.9332% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 8.64 +/- 0.89 0.036% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 63 11.53 +/- 0.61 0.004% * 0.0795% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 63 11.20 +/- 0.65 0.006% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 73 11.03 +/- 0.52 0.006% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 9.23 +/- 0.31 0.018% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 73 10.98 +/- 0.38 0.006% * 0.0427% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 12.34 +/- 0.31 0.003% * 0.0654% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 7.96 +/- 0.51 0.045% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 13.44 +/- 0.46 0.002% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 15.33 +/- 1.27 0.001% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 63 15.03 +/- 0.58 0.001% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 104 10.91 +/- 0.63 0.007% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 104 18.54 +/- 1.01 0.000% * 0.2284% (0.24 10.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 73 12.15 +/- 0.43 0.003% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 104 13.39 +/- 0.76 0.002% * 0.0228% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 63 12.60 +/- 0.36 0.002% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 12.57 +/- 0.60 0.003% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 104 13.86 +/- 0.94 0.002% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 63 16.70 +/- 0.61 0.001% * 0.0427% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 73 18.99 +/- 0.55 0.000% * 0.0795% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 15.31 +/- 0.62 0.001% * 0.0160% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 104 16.39 +/- 0.65 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 16.00 +/- 0.68 0.001% * 0.0151% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 104 13.59 +/- 0.75 0.002% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.01 A, kept. Peak 665 (0.88, 0.58, 26.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.94, residual support = 243.0: * O T HB3 LEU 63 - QD1 LEU 63 2.56 +/- 0.18 89.288% * 98.2083% (1.00 10.00 5.94 242.98) = 99.995% kept QD1 LEU 71 - QD1 LEU 73 4.40 +/- 0.86 6.278% * 0.0335% (0.34 1.00 0.02 0.02) = 0.002% QD1 LEU 123 - QD1 LEU 63 4.98 +/- 0.30 1.839% * 0.0335% (0.34 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - QD1 LEU 73 6.11 +/- 0.67 0.685% * 0.0675% (0.69 1.00 0.02 0.02) = 0.001% QG1 VAL 70 - QD1 LEU 63 6.16 +/- 0.56 0.563% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 63 6.74 +/- 0.62 0.342% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 10.65 +/- 1.10 0.022% * 0.9821% (1.00 10.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 9.61 +/- 0.80 0.040% * 0.2404% (0.24 10.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 104 6.16 +/- 0.70 0.574% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 8.43 +/- 0.53 0.084% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 63 9.58 +/- 0.27 0.035% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 7.82 +/- 0.89 0.157% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 9.77 +/- 0.87 0.033% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 73 12.53 +/- 0.54 0.007% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 10.19 +/- 0.80 0.030% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 12.67 +/- 0.84 0.007% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 12.52 +/- 1.11 0.008% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 104 12.72 +/- 0.44 0.006% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.84 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 = 5.66, residual support = 243.0: * O T HG LEU 63 - QD1 LEU 63 2.09 +/- 0.01 99.113% * 96.2195% (1.00 10.00 5.66 242.98) = 99.998% kept T QG1 VAL 107 - QD1 LEU 63 4.79 +/- 0.35 0.784% * 0.1485% (0.15 10.00 0.02 0.02) = 0.001% T QG2 VAL 24 - QD1 LEU 73 7.41 +/- 0.43 0.054% * 0.9286% (0.97 10.00 0.02 0.02) = 0.001% T HG LEU 63 - QD1 LEU 73 11.77 +/- 0.90 0.004% * 0.9622% (1.00 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 10.26 +/- 1.02 0.009% * 0.2355% (0.24 10.00 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 104 8.47 +/- 0.28 0.023% * 0.0363% (0.04 10.00 0.02 0.02) = 0.000% T QG2 VAL 24 - QD1 LEU 63 14.84 +/- 0.45 0.001% * 0.9286% (0.97 10.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 10.00 +/- 0.55 0.009% * 0.0735% (0.76 1.00 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 73 11.83 +/- 0.45 0.003% * 0.1485% (0.15 10.00 0.02 0.02) = 0.000% T QG2 VAL 24 - QD1 LEU 104 15.87 +/- 0.65 0.001% * 0.2273% (0.24 10.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 19.36 +/- 0.62 0.000% * 0.0735% (0.76 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 18.00 +/- 0.73 0.000% * 0.0180% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 667 (0.58, 0.58, 26.34 ppm): 3 diagonal assignments: QD1 LEU 73 - QD1 LEU 73 (1.00) kept * QD1 LEU 63 - QD1 LEU 63 (1.00) kept QD1 LEU 104 - QD1 LEU 104 (0.14) kept Peak 668 (0.57, 0.58, 26.34 ppm): 2 diagonal assignments: QD1 LEU 73 - QD1 LEU 73 (0.57) kept QD1 LEU 63 - QD1 LEU 63 (0.57) kept Reference assignment not found: QD2 LEU 63 - QD1 LEU 63 Peak 669 (3.50, 0.57, 23.00 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.67, residual support = 243.0: * T HA LEU 63 - QD2 LEU 63 2.42 +/- 0.37 99.995% * 99.8862% (1.00 10.00 5.67 242.98) = 100.000% kept HA2 GLY 101 - QD2 LEU 63 14.55 +/- 1.06 0.004% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD2 LEU 63 19.47 +/- 0.77 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.06 A, kept. Peak 670 (1.34, 0.57, 23.00 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.22, residual support = 243.0: * O T HB2 LEU 63 - QD2 LEU 63 3.09 +/- 0.26 98.425% * 98.3391% (1.00 10.00 6.22 242.98) = 99.999% kept QB ALA 124 - QD2 LEU 63 7.70 +/- 0.99 0.902% * 0.0882% (0.90 1.00 0.02 0.02) = 0.001% HB3 ASP- 44 - QD2 LEU 63 8.36 +/- 0.59 0.287% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD2 LEU 63 10.20 +/- 1.07 0.104% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD2 LEU 63 10.60 +/- 1.12 0.088% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD2 LEU 63 17.06 +/- 0.99 0.004% * 0.9639% (0.98 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 63 10.83 +/- 0.77 0.055% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 63 12.98 +/- 0.87 0.019% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 63 10.31 +/- 0.56 0.082% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 63 14.20 +/- 0.46 0.011% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD2 LEU 63 16.04 +/- 0.89 0.006% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 63 16.45 +/- 1.00 0.005% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 63 14.21 +/- 0.49 0.011% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 5.91, residual support = 243.0: * O T HB3 LEU 63 - QD2 LEU 63 2.36 +/- 0.32 81.586% * 99.7424% (1.00 10.00 5.91 242.98) = 99.992% kept QD1 LEU 123 - QD2 LEU 63 3.26 +/- 0.62 16.770% * 0.0340% (0.34 1.00 0.02 0.02) = 0.007% QG1 VAL 70 - QD2 LEU 63 5.01 +/- 0.87 1.515% * 0.0565% (0.57 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - QD2 LEU 63 7.95 +/- 0.68 0.098% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 63 11.23 +/- 0.50 0.011% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 63 9.83 +/- 0.94 0.021% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.03 A, kept. Peak 672 (1.06, 0.57, 23.00 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.64, residual support = 243.0: * O T HG LEU 63 - QD2 LEU 63 2.11 +/- 0.02 99.685% * 98.8183% (1.00 10.00 5.64 242.98) = 100.000% kept T QG1 VAL 107 - QD2 LEU 63 5.77 +/- 0.59 0.309% * 0.1525% (0.15 10.00 0.02 0.02) = 0.000% T QG2 VAL 24 - QD2 LEU 63 16.28 +/- 0.67 0.000% * 0.9537% (0.97 10.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD2 LEU 63 11.10 +/- 1.05 0.006% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.54 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 = 20.0: * O T QB ALA 64 - HA ALA 64 2.13 +/- 0.02 100.000% * 99.9825% (1.00 10.00 2.00 19.99) = 100.000% kept QB ALA 47 - HA ALA 64 16.84 +/- 0.51 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.87 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 = 0.953, support = 2.05, residual support = 21.7: * O T HA ALA 64 - QB ALA 64 2.13 +/- 0.02 82.040% * 72.6945% (1.00 10.00 2.00 19.99) = 92.408% kept T HB2 PHE 72 - QB ALA 64 2.89 +/- 0.43 17.959% * 27.2831% (0.38 10.00 2.60 42.28) = 7.592% kept HB3 ASN 35 - QB ALA 64 16.01 +/- 0.59 0.000% * 0.0224% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 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 = 160.0: * O T QB LYS+ 65 - HA LYS+ 65 2.43 +/- 0.07 98.756% * 99.3780% (0.92 10.00 6.30 160.02) = 99.999% kept QB LYS+ 66 - HA LYS+ 65 5.36 +/- 0.13 0.866% * 0.0563% (0.52 1.00 0.02 26.25) = 0.000% HB3 GLN 17 - HA LYS+ 65 6.77 +/- 0.84 0.337% * 0.0603% (0.56 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 65 12.24 +/- 0.63 0.006% * 0.0992% (0.92 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HA LYS+ 121 14.82 +/- 0.62 0.002% * 0.1121% (0.10 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 121 10.43 +/- 0.79 0.018% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 65 15.04 +/- 0.67 0.002% * 0.0373% (0.35 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 121 12.72 +/- 0.68 0.005% * 0.0110% (0.10 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 65 19.46 +/- 0.61 0.000% * 0.0830% (0.77 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 65 20.20 +/- 0.87 0.000% * 0.0974% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 121 17.72 +/- 0.87 0.001% * 0.0112% (0.10 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 65 20.10 +/- 0.57 0.000% * 0.0248% (0.23 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 121 14.12 +/- 0.67 0.003% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 121 16.48 +/- 0.64 0.001% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 121 18.80 +/- 0.45 0.000% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 121 21.97 +/- 0.85 0.000% * 0.0068% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.77 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 = 0.855, support = 5.48, residual support = 170.2: * O T HG2 LYS+ 65 - HA LYS+ 65 3.06 +/- 0.50 32.452% * 53.0514% (0.92 10.00 5.27 160.02) = 91.100% kept O T HB3 LYS+ 121 - HA LYS+ 121 2.67 +/- 0.26 57.367% * 1.4928% (0.03 10.00 8.23 320.43) = 4.532% kept T HD2 LYS+ 121 - HA LYS+ 121 3.77 +/- 0.33 9.423% * 5.9339% (0.10 10.00 7.61 320.43) = 2.959% kept T QD LYS+ 66 - HA LYS+ 65 5.81 +/- 0.40 0.691% * 38.5232% (0.67 10.00 5.45 26.25) = 1.409% kept T HD3 LYS+ 74 - HA LYS+ 65 12.63 +/- 0.89 0.006% * 0.0819% (0.14 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 17.38 +/- 1.62 0.001% * 0.5258% (0.91 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HA LYS+ 121 12.15 +/- 0.86 0.007% * 0.0435% (0.08 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.21 +/- 0.90 0.007% * 0.0443% (0.77 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 17.11 +/- 0.84 0.001% * 0.1323% (0.23 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.66 +/- 0.55 0.001% * 0.0526% (0.91 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 9.75 +/- 0.67 0.028% * 0.0015% (0.03 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.87 +/- 0.66 0.001% * 0.0599% (0.10 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 14.00 +/- 1.16 0.003% * 0.0118% (0.21 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 11.82 +/- 0.72 0.008% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 18.06 +/- 0.69 0.001% * 0.0132% (0.23 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.52 +/- 0.73 0.000% * 0.0092% (0.02 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.32 +/- 0.35 0.003% * 0.0010% (0.02 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.97 +/- 0.43 0.000% * 0.0093% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 20.77 +/- 0.78 0.000% * 0.0050% (0.09 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.56 +/- 0.56 0.000% * 0.0059% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 0.92, support = 5.25, residual support = 159.4: * O T HG3 LYS+ 65 - HA LYS+ 65 2.77 +/- 0.64 85.105% * 94.0974% (0.92 10.00 5.27 160.02) = 99.615% kept T HD3 LYS+ 121 - HA LYS+ 121 4.29 +/- 0.58 14.729% * 2.1015% (0.02 10.00 6.73 320.43) = 0.385% HB VAL 42 - HA LYS+ 65 10.57 +/- 0.48 0.046% * 0.0941% (0.92 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 121 11.55 +/- 0.60 0.028% * 0.0921% (0.09 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 17.43 +/- 1.20 0.002% * 0.9326% (0.91 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 14.00 +/- 0.72 0.009% * 0.0933% (0.91 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 65 20.70 +/- 0.42 0.001% * 0.8162% (0.80 10.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 14.86 +/- 1.04 0.006% * 0.0683% (0.67 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 121 15.90 +/- 1.14 0.004% * 0.1041% (0.10 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 12.84 +/- 0.59 0.016% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 65 24.04 +/- 0.97 0.000% * 0.9223% (0.90 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 18.75 +/- 1.57 0.001% * 0.1862% (0.18 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 18.24 +/- 0.69 0.002% * 0.1062% (0.10 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 12.79 +/- 0.61 0.014% * 0.0106% (0.10 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 16.25 +/- 0.74 0.003% * 0.0422% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 65 19.51 +/- 0.68 0.001% * 0.0890% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 65 17.66 +/- 0.40 0.002% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 13.17 +/- 0.52 0.011% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 23.38 +/- 1.49 0.000% * 0.1052% (0.10 10.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 121 16.02 +/- 0.56 0.004% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 65 18.25 +/- 0.69 0.002% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 65 20.20 +/- 0.29 0.001% * 0.0262% (0.26 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 121 14.36 +/- 1.03 0.008% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 19.94 +/- 0.90 0.001% * 0.0105% (0.10 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 121 18.00 +/- 0.52 0.002% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 121 20.80 +/- 0.45 0.001% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 25.17 +/- 1.89 0.000% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 21.78 +/- 0.72 0.001% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.06 A, kept. Peak 684 (1.66, 3.96, 58.29 ppm): 22 chemical-shift based assignments, quality = 0.832, support = 5.15, residual support = 177.9: * T QD LYS+ 65 - HA LYS+ 65 3.03 +/- 0.62 46.367% * 86.8789% (0.92 10.00 4.75 160.02) = 88.883% kept O T HB2 LYS+ 121 - HA LYS+ 121 2.90 +/- 0.08 51.495% * 9.7826% (0.10 10.00 8.32 320.43) = 11.115% kept T HB2 LEU 123 - HA LYS+ 121 5.18 +/- 0.57 2.088% * 0.0334% (0.04 10.00 0.02 2.40) = 0.002% T HB2 LEU 123 - HA LYS+ 65 13.76 +/- 0.79 0.005% * 0.2964% (0.31 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HA LYS+ 65 16.60 +/- 0.71 0.002% * 0.8669% (0.92 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 12.26 +/- 1.32 0.011% * 0.0492% (0.52 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 65 10.81 +/- 0.39 0.019% * 0.0242% (0.26 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 20.69 +/- 0.55 0.000% * 0.8020% (0.85 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 121 14.73 +/- 1.07 0.004% * 0.0555% (0.06 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 121 17.13 +/- 0.81 0.001% * 0.0980% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 22.34 +/- 0.83 0.000% * 0.4919% (0.52 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 18.64 +/- 0.76 0.001% * 0.0905% (0.10 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 16.50 +/- 0.72 0.002% * 0.0244% (0.03 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 24.33 +/- 0.51 0.000% * 0.2166% (0.23 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 121 16.40 +/- 0.89 0.002% * 0.0151% (0.02 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 65 23.48 +/- 0.73 0.000% * 0.1340% (0.14 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 19.37 +/- 0.51 0.001% * 0.0326% (0.35 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 23.16 +/- 0.62 0.000% * 0.0861% (0.91 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 16.85 +/- 0.18 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 19.79 +/- 0.81 0.001% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 20.09 +/- 0.43 0.000% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 25.23 +/- 0.79 0.000% * 0.0097% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.10 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 = 160.0: * T QE LYS+ 65 - HA LYS+ 65 3.82 +/- 0.69 99.918% * 97.2340% (0.92 10.00 4.75 160.02) = 100.000% kept T QE LYS+ 33 - HA LYS+ 65 15.45 +/- 2.13 0.044% * 0.8720% (0.83 10.00 0.02 0.02) = 0.000% T HB2 ASN 35 - HA LYS+ 65 21.50 +/- 0.67 0.004% * 0.5898% (0.56 10.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LYS+ 65 23.68 +/- 0.56 0.002% * 0.9384% (0.89 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 121 17.68 +/- 0.83 0.015% * 0.1097% (0.10 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HA LYS+ 121 21.86 +/- 1.69 0.005% * 0.0984% (0.09 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 65 24.65 +/- 0.46 0.002% * 0.0898% (0.85 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 65 23.72 +/- 0.51 0.003% * 0.0365% (0.35 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 121 23.14 +/- 0.59 0.003% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 121 22.78 +/- 0.58 0.003% * 0.0067% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA LYS+ 121 27.85 +/- 0.73 0.001% * 0.0106% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 121 29.89 +/- 0.58 0.001% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 5.27 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 = 160.0: * O T HA LYS+ 65 - QB LYS+ 65 2.43 +/- 0.07 99.797% * 98.7802% (0.92 10.00 6.30 160.02) = 100.000% kept HA2 GLY 16 - QB LYS+ 65 7.32 +/- 0.77 0.187% * 0.1033% (0.97 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QB LYS+ 65 14.82 +/- 0.62 0.002% * 0.6058% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 120 - QB LYS+ 65 11.52 +/- 0.59 0.009% * 0.1012% (0.95 1.00 0.02 0.02) = 0.000% QB SER 117 - QB LYS+ 65 14.58 +/- 0.50 0.002% * 0.0267% (0.25 1.00 0.02 0.02) = 0.000% HB THR 94 - QB LYS+ 65 17.26 +/- 0.25 0.001% * 0.0692% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - QB LYS+ 65 19.00 +/- 0.64 0.000% * 0.0818% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QB LYS+ 65 18.16 +/- 0.51 0.001% * 0.0521% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QB LYS+ 65 17.98 +/- 0.57 0.001% * 0.0365% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - QB LYS+ 65 23.14 +/- 0.30 0.000% * 0.1033% (0.97 1.00 0.02 0.02) = 0.000% HA GLN 32 - QB LYS+ 65 21.65 +/- 0.51 0.000% * 0.0212% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 65 24.34 +/- 0.47 0.000% * 0.0187% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.82 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 = 0.991, support = 5.58, residual support = 155.8: * O T HG2 LYS+ 65 - QB LYS+ 65 2.33 +/- 0.13 95.665% * 57.5064% (1.00 10.00 5.59 160.02) = 96.832% kept T QD LYS+ 66 - QB LYS+ 65 4.37 +/- 0.70 4.310% * 41.7582% (0.73 10.00 5.31 26.25) = 3.168% kept T HD2 LYS+ 121 - QB LYS+ 65 15.01 +/- 1.20 0.002% * 0.5700% (0.99 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QB LYS+ 65 11.38 +/- 0.74 0.008% * 0.0480% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 65 15.08 +/- 0.54 0.001% * 0.0570% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 65 11.18 +/- 0.78 0.009% * 0.0089% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QB LYS+ 65 13.72 +/- 0.93 0.003% * 0.0128% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 65 14.94 +/- 0.69 0.002% * 0.0143% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 65 16.76 +/- 0.61 0.001% * 0.0143% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 65 17.41 +/- 0.47 0.001% * 0.0101% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 691 (1.66, 1.80, 33.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 160.0: * O T QD LYS+ 65 - QB LYS+ 65 2.19 +/- 0.18 99.951% * 97.4795% (1.00 10.00 5.07 160.02) = 100.000% kept QB ALA 57 - QB LYS+ 65 8.51 +/- 0.32 0.033% * 0.0271% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QB LYS+ 65 11.06 +/- 1.08 0.008% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 65 16.14 +/- 0.49 0.001% * 0.3659% (0.38 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 65 11.64 +/- 0.69 0.005% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QB LYS+ 65 19.96 +/- 0.38 0.000% * 0.8998% (0.92 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 65 14.33 +/- 0.61 0.001% * 0.0973% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QB LYS+ 65 20.69 +/- 0.69 0.000% * 0.5519% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 65 20.28 +/- 0.55 0.000% * 0.2431% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 65 19.43 +/- 0.73 0.000% * 0.1504% (0.15 10.00 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 65 21.29 +/- 0.56 0.000% * 0.0966% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.68 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 = 160.0: * T QE LYS+ 65 - QB LYS+ 65 3.05 +/- 0.66 99.983% * 98.8300% (1.00 10.00 5.07 160.02) = 100.000% kept T QE LYS+ 33 - QB LYS+ 65 15.66 +/- 1.86 0.012% * 0.8863% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - QB LYS+ 65 22.59 +/- 0.56 0.001% * 0.0954% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 65 20.89 +/- 0.50 0.002% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 65 22.52 +/- 0.38 0.001% * 0.0912% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 65 21.18 +/- 0.52 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 5.28 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 = 160.0: * O T HA LYS+ 65 - HG2 LYS+ 65 3.06 +/- 0.50 99.406% * 97.8884% (0.92 10.00 5.27 160.02) = 99.999% kept HA2 GLY 16 - HG2 LYS+ 65 7.77 +/- 1.18 0.557% * 0.1023% (0.97 1.00 0.02 0.02) = 0.001% T HA ALA 120 - HG2 LYS+ 65 14.42 +/- 0.85 0.017% * 1.0031% (0.95 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG2 LYS+ 65 17.87 +/- 0.66 0.004% * 0.6004% (0.57 10.00 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 65 18.59 +/- 0.81 0.003% * 0.0686% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 65 19.86 +/- 1.09 0.002% * 0.0810% (0.76 1.00 0.02 0.02) = 0.000% QB SER 117 - HG2 LYS+ 65 17.18 +/- 0.63 0.005% * 0.0264% (0.25 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 65 19.33 +/- 0.86 0.002% * 0.0516% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 LYS+ 65 19.16 +/- 0.81 0.002% * 0.0362% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 65 24.95 +/- 0.85 0.000% * 0.1023% (0.97 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 LYS+ 65 23.38 +/- 1.32 0.001% * 0.0210% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 LYS+ 65 26.46 +/- 0.83 0.000% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.77 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 = 0.997, support = 5.57, residual support = 159.5: * O T QB LYS+ 65 - HG2 LYS+ 65 2.33 +/- 0.13 99.096% * 63.6862% (1.00 10.00 5.59 160.02) = 99.703% kept T QB LYS+ 66 - HG2 LYS+ 65 6.40 +/- 0.71 0.522% * 36.0562% (0.57 10.00 4.51 26.25) = 0.297% HB3 GLN 17 - HG2 LYS+ 65 7.17 +/- 1.54 0.377% * 0.0386% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 LYS+ 65 13.68 +/- 1.37 0.004% * 0.0635% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 65 17.68 +/- 0.73 0.001% * 0.0532% (0.84 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 LYS+ 65 16.13 +/- 1.16 0.001% * 0.0239% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 LYS+ 65 21.22 +/- 0.94 0.000% * 0.0624% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 LYS+ 65 20.57 +/- 0.79 0.000% * 0.0159% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 703 (1.50, 1.50, 25.13 ppm): 1 diagonal assignment: * HG2 LYS+ 65 - HG2 LYS+ 65 (1.00) kept Peak 705 (1.66, 1.50, 25.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 160.0: * O T QD LYS+ 65 - HG2 LYS+ 65 2.37 +/- 0.11 99.936% * 96.4735% (1.00 10.00 4.44 160.02) = 100.000% kept T HD2 LYS+ 74 - HG2 LYS+ 65 10.97 +/- 1.45 0.014% * 0.5462% (0.57 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 65 8.71 +/- 0.64 0.045% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HG2 LYS+ 65 17.06 +/- 0.57 0.001% * 0.9626% (1.00 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 65 22.38 +/- 0.88 0.000% * 0.8906% (0.92 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 65 14.67 +/- 0.93 0.002% * 0.0329% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 65 23.28 +/- 0.92 0.000% * 0.5462% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 65 23.03 +/- 0.73 0.000% * 0.2406% (0.25 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 65 17.42 +/- 0.70 0.001% * 0.0362% (0.38 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 65 22.11 +/- 0.90 0.000% * 0.1489% (0.15 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 65 22.55 +/- 1.31 0.000% * 0.0956% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.03 A, kept. Peak 706 (2.93, 1.50, 25.13 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 160.0: * O T QE LYS+ 65 - HG2 LYS+ 65 2.54 +/- 0.29 99.997% * 98.8300% (1.00 10.00 4.44 160.02) = 100.000% kept T QE LYS+ 33 - HG2 LYS+ 65 16.75 +/- 2.31 0.002% * 0.8863% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 65 24.00 +/- 1.41 0.000% * 0.0954% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 65 24.28 +/- 1.05 0.000% * 0.0912% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 65 22.73 +/- 1.25 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 65 22.03 +/- 1.17 0.000% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.69 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 = 160.0: * T HA LYS+ 65 - QD LYS+ 65 3.03 +/- 0.62 96.189% * 96.9449% (0.92 10.00 4.75 160.02) = 99.997% kept HA2 GLY 16 - QD LYS+ 65 6.86 +/- 1.20 2.272% * 0.1014% (0.97 1.00 0.02 0.02) = 0.002% T HA LYS+ 121 - QD LYS+ 65 17.13 +/- 0.81 0.006% * 0.5946% (0.57 10.00 0.02 0.02) = 0.000% QB SER 117 - HD3 LYS+ 111 7.94 +/- 0.46 0.466% * 0.0065% (0.06 1.00 0.02 0.02) = 0.000% QB SER 117 - HD2 LYS+ 111 7.80 +/- 0.75 0.636% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 102 14.73 +/- 1.07 0.014% * 0.1503% (0.14 10.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 65 13.87 +/- 0.71 0.020% * 0.0993% (0.95 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 111 16.50 +/- 0.72 0.006% * 0.1472% (0.14 10.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 38 9.49 +/- 0.32 0.180% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD2 LYS+ 111 16.40 +/- 0.89 0.006% * 0.0911% (0.09 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 38 18.64 +/- 0.76 0.003% * 0.1086% (0.10 10.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 111 13.74 +/- 0.40 0.018% * 0.0168% (0.16 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 38 20.69 +/- 0.55 0.002% * 0.1771% (0.17 10.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 65 18.59 +/- 1.06 0.003% * 0.0803% (0.76 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 65 18.22 +/- 0.89 0.004% * 0.0679% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 102 22.34 +/- 0.83 0.001% * 0.2450% (0.23 10.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 65 18.11 +/- 0.67 0.004% * 0.0511% (0.49 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 65 16.49 +/- 0.60 0.007% * 0.0262% (0.25 1.00 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 111 13.89 +/- 0.42 0.017% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 102 16.37 +/- 0.91 0.007% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 111 16.22 +/- 0.41 0.006% * 0.0246% (0.23 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 111 24.33 +/- 0.51 0.001% * 0.2400% (0.23 10.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 65 18.24 +/- 0.80 0.004% * 0.0358% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 120 - HD2 LYS+ 111 15.71 +/- 0.82 0.008% * 0.0152% (0.14 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 102 16.49 +/- 0.99 0.007% * 0.0172% (0.16 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 14.73 +/- 0.57 0.013% * 0.0089% (0.08 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 102 13.72 +/- 1.19 0.020% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 111 23.48 +/- 0.73 0.001% * 0.1485% (0.14 10.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 102 18.02 +/- 0.92 0.004% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD2 LYS+ 111 14.13 +/- 0.72 0.017% * 0.0055% (0.05 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 65 23.67 +/- 0.84 0.001% * 0.1014% (0.97 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 111 16.93 +/- 0.53 0.006% * 0.0127% (0.12 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 38 18.63 +/- 1.83 0.004% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 111 16.09 +/- 0.64 0.008% * 0.0078% (0.07 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 102 16.07 +/- 1.02 0.008% * 0.0066% (0.06 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 111 19.94 +/- 0.73 0.002% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 111 20.43 +/- 0.47 0.002% * 0.0199% (0.19 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 102 16.40 +/- 1.05 0.006% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 102 22.29 +/- 1.80 0.001% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 38 20.82 +/- 0.61 0.002% * 0.0181% (0.17 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 38 21.23 +/- 0.83 0.001% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 111 20.46 +/- 0.67 0.002% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 111 20.07 +/- 0.59 0.002% * 0.0123% (0.12 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 65 21.99 +/- 1.17 0.001% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 18.00 +/- 0.75 0.004% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 38 21.79 +/- 0.70 0.001% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 102 24.97 +/- 0.92 0.001% * 0.0203% (0.19 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 65 25.26 +/- 0.88 0.001% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 88 - HD2 LYS+ 111 18.71 +/- 0.64 0.003% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 38 21.33 +/- 0.65 0.001% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 32.03 +/- 0.61 0.000% * 0.0515% (0.05 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 111 28.63 +/- 0.59 0.000% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 102 25.72 +/- 1.05 0.000% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 111 27.92 +/- 0.69 0.000% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 38 27.64 +/- 0.51 0.000% * 0.0147% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 102 28.78 +/- 0.97 0.000% * 0.0129% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 38 23.17 +/- 0.91 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 38 30.09 +/- 0.54 0.000% * 0.0065% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 38 32.61 +/- 0.48 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA GLN 32 - HD2 LYS+ 111 32.17 +/- 0.62 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.06 A, kept. Peak 708 (1.80, 1.66, 29.54 ppm): 40 chemical-shift based assignments, quality = 0.898, support = 5.02, residual support = 160.1: * O T QB LYS+ 65 - QD LYS+ 65 2.19 +/- 0.18 60.974% * 77.3143% (1.00 10.00 5.07 160.02) = 86.457% kept O T QB LYS+ 102 - QD LYS+ 102 2.40 +/- 0.33 38.552% * 19.1545% (0.25 10.00 4.75 160.27) = 13.543% kept HB3 GLN 17 - QD LYS+ 65 6.60 +/- 1.20 0.163% * 0.0469% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 65 6.39 +/- 0.38 0.111% * 0.0438% (0.57 1.00 0.02 26.25) = 0.000% T QB LYS+ 102 - QD LYS+ 38 8.26 +/- 1.08 0.026% * 0.1384% (0.18 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 9.27 +/- 0.51 0.011% * 0.0989% (0.13 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 102 6.53 +/- 0.79 0.131% * 0.0049% (0.06 1.00 0.02 22.52) = 0.000% T HB VAL 41 - QD LYS+ 102 10.94 +/- 1.14 0.006% * 0.0733% (0.09 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 38 9.94 +/- 0.45 0.007% * 0.0530% (0.07 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 17.20 +/- 0.92 0.000% * 0.6458% (0.84 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 15.76 +/- 1.05 0.000% * 0.2902% (0.38 10.00 0.02 0.02) = 0.000% HG2 PRO 93 - HD3 LYS+ 111 9.69 +/- 0.43 0.009% * 0.0160% (0.21 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 13.32 +/- 1.15 0.001% * 0.0771% (1.00 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 20.22 +/- 0.95 0.000% * 0.7578% (0.98 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 38 11.14 +/- 0.40 0.004% * 0.0141% (0.18 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD3 LYS+ 111 20.28 +/- 0.55 0.000% * 0.1914% (0.25 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 20.69 +/- 0.69 0.000% * 0.1954% (0.25 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 14.34 +/- 0.74 0.001% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 38 19.96 +/- 0.38 0.000% * 0.1412% (0.18 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 19.43 +/- 0.73 0.000% * 0.1184% (0.15 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 21.30 +/- 0.96 0.000% * 0.1632% (0.21 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 21.37 +/- 0.64 0.000% * 0.1161% (0.15 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 38 12.78 +/- 0.82 0.002% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 17.97 +/- 0.84 0.000% * 0.0111% (0.14 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 38 26.51 +/- 0.54 0.000% * 0.1180% (0.15 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 19.97 +/- 0.86 0.000% * 0.0193% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 38 17.75 +/- 0.46 0.000% * 0.0080% (0.10 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 LYS+ 111 18.81 +/- 0.60 0.000% * 0.0108% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 LYS+ 111 20.91 +/- 0.58 0.000% * 0.0188% (0.24 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 24.23 +/- 0.71 0.000% * 0.0445% (0.06 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 18.12 +/- 0.80 0.000% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 38 20.33 +/- 1.09 0.000% * 0.0086% (0.11 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 LYS+ 111 19.14 +/- 0.39 0.000% * 0.0048% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 23.14 +/- 0.99 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 LYS+ 111 26.32 +/- 0.45 0.000% * 0.0191% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 19.59 +/- 0.47 0.000% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 26.09 +/- 0.52 0.000% * 0.0118% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 LYS+ 111 24.24 +/- 0.66 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 LYS+ 111 27.72 +/- 0.96 0.000% * 0.0116% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 26.98 +/- 1.18 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 710 (1.50, 1.66, 29.54 ppm): 50 chemical-shift based assignments, quality = 0.997, support = 4.42, residual support = 159.5: * O T HG2 LYS+ 65 - QD LYS+ 65 2.37 +/- 0.11 85.932% * 56.2251% (1.00 10.00 4.44 160.02) = 99.672% kept T QD LYS+ 66 - QD LYS+ 65 6.08 +/- 0.69 0.389% * 40.8278% (0.73 10.00 4.18 26.25) = 0.328% O HB3 LYS+ 111 - HD3 LYS+ 111 3.73 +/- 0.11 6.022% * 0.0024% (0.04 1.00 0.02 314.89) = 0.000% O HB3 LYS+ 111 - HD2 LYS+ 111 3.63 +/- 0.34 7.398% * 0.0015% (0.03 1.00 0.02 314.89) = 0.000% T HB2 LYS+ 74 - QD LYS+ 65 11.26 +/- 1.21 0.010% * 0.4696% (0.84 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 65 11.16 +/- 1.18 0.010% * 0.0868% (0.15 10.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 102 7.02 +/- 0.69 0.170% * 0.0035% (0.06 1.00 0.02 0.19) = 0.000% T HD2 LYS+ 121 - QD LYS+ 102 13.86 +/- 1.39 0.003% * 0.1409% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 65 17.24 +/- 1.49 0.001% * 0.5573% (0.99 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HD3 LYS+ 111 13.97 +/- 1.61 0.003% * 0.1380% (0.25 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 102 13.03 +/- 1.22 0.004% * 0.0354% (0.06 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 65 14.67 +/- 1.06 0.002% * 0.0557% (0.99 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 65 17.19 +/- 0.81 0.001% * 0.1402% (0.25 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 102 10.68 +/- 1.19 0.014% * 0.0032% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 38 9.71 +/- 0.40 0.020% * 0.0023% (0.04 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HD3 LYS+ 111 15.51 +/- 0.64 0.001% * 0.0347% (0.06 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 18.83 +/- 1.54 0.000% * 0.1018% (0.18 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 102 20.18 +/- 0.91 0.000% * 0.1032% (0.18 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HD3 LYS+ 111 20.28 +/- 0.98 0.000% * 0.1011% (0.18 10.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 38 11.04 +/- 0.67 0.009% * 0.0026% (0.05 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HD2 LYS+ 111 13.99 +/- 1.60 0.003% * 0.0085% (0.15 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 38 19.54 +/- 1.06 0.000% * 0.0746% (0.13 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD LYS+ 38 20.31 +/- 0.54 0.000% * 0.0858% (0.15 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HD3 LYS+ 111 21.69 +/- 0.47 0.000% * 0.1163% (0.21 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 65 15.22 +/- 1.24 0.001% * 0.0125% (0.22 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD3 LYS+ 111 23.03 +/- 0.73 0.000% * 0.1392% (0.25 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 38 17.59 +/- 1.17 0.001% * 0.0256% (0.05 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 102 23.28 +/- 0.92 0.000% * 0.1421% (0.25 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 22.38 +/- 0.88 0.000% * 0.1027% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD2 LYS+ 111 22.11 +/- 0.90 0.000% * 0.0861% (0.15 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 38 15.64 +/- 0.25 0.001% * 0.0102% (0.18 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 102 16.93 +/- 0.79 0.001% * 0.0141% (0.25 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HD3 LYS+ 111 19.63 +/- 0.91 0.000% * 0.0215% (0.04 10.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 65 18.56 +/- 0.87 0.000% * 0.0140% (0.25 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 102 20.93 +/- 0.90 0.000% * 0.0219% (0.04 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 65 19.06 +/- 0.76 0.000% * 0.0098% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD LYS+ 102 19.80 +/- 1.04 0.000% * 0.0119% (0.21 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HD2 LYS+ 111 15.54 +/- 0.82 0.001% * 0.0021% (0.04 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 38 22.33 +/- 0.45 0.000% * 0.0158% (0.03 10.00 0.02 0.02) = 0.000% QD LYS+ 66 - HD2 LYS+ 111 19.48 +/- 1.08 0.000% * 0.0063% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD2 LYS+ 111 21.20 +/- 0.58 0.000% * 0.0072% (0.13 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 111 24.37 +/- 0.40 0.000% * 0.0138% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 104 - HD3 LYS+ 111 20.47 +/- 0.58 0.000% * 0.0035% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 102 19.69 +/- 1.14 0.000% * 0.0025% (0.04 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HD2 LYS+ 111 24.20 +/- 0.39 0.000% * 0.0085% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 LYS+ 111 19.05 +/- 0.86 0.000% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% HG LEU 104 - HD2 LYS+ 111 20.73 +/- 0.73 0.000% * 0.0021% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 111 23.59 +/- 0.47 0.000% * 0.0031% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD2 LYS+ 111 23.53 +/- 0.64 0.000% * 0.0019% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 38 26.14 +/- 0.66 0.000% * 0.0018% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.03 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 = 160.0: * O T QE LYS+ 65 - QD LYS+ 65 2.09 +/- 0.03 99.929% * 97.0780% (1.00 10.00 4.00 160.02) = 100.000% kept T QE LYS+ 33 - QD LYS+ 38 10.37 +/- 0.92 0.008% * 0.1590% (0.16 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 65 15.62 +/- 1.75 0.001% * 0.8706% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 38 7.41 +/- 0.30 0.053% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 102 15.62 +/- 1.13 0.001% * 0.2201% (0.23 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 102 11.43 +/- 1.24 0.005% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 102 13.54 +/- 1.00 0.002% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 38 21.06 +/- 1.20 0.000% * 0.1773% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 22.19 +/- 1.10 0.000% * 0.2403% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 102 22.30 +/- 1.03 0.000% * 0.2454% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD2 LYS+ 111 21.33 +/- 1.22 0.000% * 0.1487% (0.15 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 38 15.38 +/- 0.43 0.001% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 102 16.80 +/- 1.06 0.000% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 65 22.63 +/- 1.21 0.000% * 0.0937% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 65 21.48 +/- 1.16 0.000% * 0.0589% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 65 23.28 +/- 1.09 0.000% * 0.0896% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 65 20.80 +/- 1.08 0.000% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 38 18.41 +/- 0.84 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 29.14 +/- 1.22 0.000% * 0.2155% (0.22 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD2 LYS+ 111 28.98 +/- 1.20 0.000% * 0.1334% (0.14 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 21.80 +/- 0.60 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD2 LYS+ 111 22.31 +/- 0.55 0.000% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 24.31 +/- 1.05 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 102 25.45 +/- 0.96 0.000% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD2 LYS+ 111 24.08 +/- 1.10 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 31.10 +/- 0.64 0.000% * 0.0232% (0.24 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 30.49 +/- 0.62 0.000% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD2 LYS+ 111 31.24 +/- 0.68 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 38 27.91 +/- 0.54 0.000% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD2 LYS+ 111 30.67 +/- 0.60 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 721 (3.96, 2.93, 42.22 ppm): 24 chemical-shift based assignments, quality = 0.909, support = 4.72, residual support = 157.6: * T HA LYS+ 65 - QE LYS+ 65 3.82 +/- 0.69 82.623% * 88.0388% (0.92 10.00 4.75 160.02) = 98.338% kept T HA GLN 32 - QE LYS+ 33 6.72 +/- 1.62 12.629% * 9.7024% (0.10 10.00 3.27 12.17) = 1.656% kept HA2 GLY 16 - QE LYS+ 65 6.99 +/- 1.44 4.189% * 0.0920% (0.97 1.00 0.02 0.02) = 0.005% T HA LYS+ 65 - QE LYS+ 33 15.45 +/- 2.13 0.039% * 0.4526% (0.47 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - QE LYS+ 33 12.02 +/- 2.63 0.357% * 0.0473% (0.50 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 65 17.68 +/- 0.83 0.012% * 0.5399% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 120 - QE LYS+ 65 14.49 +/- 1.11 0.049% * 0.0902% (0.95 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 33 21.86 +/- 1.69 0.004% * 0.2776% (0.29 10.00 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 65 18.31 +/- 1.29 0.011% * 0.0729% (0.76 1.00 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 65 18.22 +/- 0.91 0.010% * 0.0617% (0.65 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 65 18.02 +/- 0.90 0.012% * 0.0464% (0.49 1.00 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 21.89 +/- 1.77 0.003% * 0.1887% (0.20 10.00 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 65 16.89 +/- 1.01 0.018% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 18.16 +/- 0.93 0.011% * 0.0325% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 33 19.47 +/- 1.17 0.007% * 0.0473% (0.50 1.00 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 33 19.48 +/- 0.90 0.007% * 0.0317% (0.33 1.00 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 65 23.53 +/- 1.07 0.002% * 0.0920% (0.97 1.00 0.02 0.02) = 0.000% HA ALA 120 - QE LYS+ 33 22.00 +/- 1.80 0.004% * 0.0464% (0.49 1.00 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 33 21.64 +/- 1.08 0.004% * 0.0375% (0.39 1.00 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 33 22.85 +/- 1.28 0.003% * 0.0122% (0.13 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 25.38 +/- 1.19 0.001% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 22.48 +/- 1.00 0.003% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 25.21 +/- 1.11 0.001% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 33 27.19 +/- 1.26 0.001% * 0.0239% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.30 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 = 160.0: * T QB LYS+ 65 - QE LYS+ 65 3.05 +/- 0.66 84.719% * 98.8024% (1.00 10.00 5.07 160.02) = 99.990% kept HB3 GLN 17 - QE LYS+ 65 6.27 +/- 1.87 10.410% * 0.0599% (0.61 1.00 0.02 0.02) = 0.007% HB2 LEU 71 - QE LYS+ 33 6.49 +/- 1.62 3.742% * 0.0507% (0.51 1.00 0.02 0.02) = 0.002% QB LYS+ 66 - QE LYS+ 65 7.08 +/- 0.79 0.620% * 0.0559% (0.57 1.00 0.02 26.25) = 0.000% HB VAL 41 - QE LYS+ 33 8.53 +/- 1.12 0.351% * 0.0191% (0.19 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QE LYS+ 33 15.66 +/- 1.86 0.010% * 0.5079% (0.51 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 65 13.38 +/- 1.67 0.028% * 0.0986% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 33 12.10 +/- 2.20 0.077% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 33 14.64 +/- 1.04 0.011% * 0.0498% (0.50 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 65 17.28 +/- 0.90 0.004% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 65 15.84 +/- 1.44 0.008% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 33 15.81 +/- 1.75 0.009% * 0.0288% (0.29 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 65 20.48 +/- 1.13 0.001% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 33 15.57 +/- 0.91 0.007% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 65 20.15 +/- 1.03 0.002% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 33 23.69 +/- 1.20 0.001% * 0.0424% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.04 A, kept. Peak 724 (1.50, 2.93, 42.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 160.0: * O T HG2 LYS+ 65 - QE LYS+ 65 2.54 +/- 0.29 99.247% * 98.8048% (1.00 10.00 4.44 160.02) = 100.000% kept QD LYS+ 66 - QE LYS+ 65 6.94 +/- 0.92 0.462% * 0.0717% (0.73 1.00 0.02 26.25) = 0.000% QG2 THR 26 - QE LYS+ 33 8.16 +/- 1.15 0.196% * 0.0503% (0.51 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 65 11.03 +/- 1.38 0.025% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QE LYS+ 33 16.75 +/- 2.31 0.002% * 0.5079% (0.51 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 65 10.97 +/- 1.40 0.029% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 65 14.35 +/- 1.59 0.004% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 33 13.37 +/- 1.51 0.007% * 0.0424% (0.43 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 33 11.91 +/- 1.61 0.016% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 65 17.70 +/- 1.33 0.001% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 65 15.57 +/- 1.22 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QE LYS+ 33 17.33 +/- 1.75 0.001% * 0.0369% (0.37 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 33 15.71 +/- 1.30 0.002% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 65 17.68 +/- 0.92 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 33 21.57 +/- 2.03 0.000% * 0.0503% (0.51 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 33 15.97 +/- 1.38 0.002% * 0.0078% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 65 18.90 +/- 1.00 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 65 19.33 +/- 0.97 0.001% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 33 20.72 +/- 1.88 0.000% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 33 25.91 +/- 1.21 0.000% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.96 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 = 160.0: * O T QD LYS+ 65 - QE LYS+ 65 2.09 +/- 0.03 99.953% * 96.2302% (1.00 10.00 4.00 160.02) = 100.000% kept T QD LYS+ 38 - QE LYS+ 33 10.37 +/- 0.92 0.008% * 0.4567% (0.47 10.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 65 8.57 +/- 0.79 0.026% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 11.00 +/- 1.40 0.007% * 0.0545% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 33 15.62 +/- 1.75 0.001% * 0.4947% (0.51 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 33 15.62 +/- 1.13 0.001% * 0.2801% (0.29 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 65 21.06 +/- 1.20 0.000% * 0.8883% (0.92 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 65 22.30 +/- 1.03 0.000% * 0.5448% (0.57 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 65 17.07 +/- 0.83 0.000% * 0.0960% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 65 14.62 +/- 1.05 0.001% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 33 15.88 +/- 1.32 0.001% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 14.82 +/- 1.48 0.001% * 0.0280% (0.29 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 22.19 +/- 1.10 0.000% * 0.2400% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 65 21.33 +/- 1.22 0.000% * 0.1485% (0.15 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 65 16.94 +/- 0.86 0.000% * 0.0361% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 65 21.39 +/- 1.55 0.000% * 0.0954% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 33 21.01 +/- 1.53 0.000% * 0.0494% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 17.74 +/- 1.22 0.000% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 29.14 +/- 1.22 0.000% * 0.1234% (0.13 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 33 21.69 +/- 1.89 0.000% * 0.0169% (0.18 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 33 28.98 +/- 1.20 0.000% * 0.0763% (0.08 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 33 23.75 +/- 1.23 0.000% * 0.0186% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 727 (2.93, 2.93, 42.22 ppm): 2 diagonal assignments: * QE LYS+ 65 - QE LYS+ 65 (1.00) kept QE LYS+ 33 - QE LYS+ 33 (0.46) kept Peak 728 (4.07, 4.07, 57.65 ppm): 1 diagonal assignment: * HA LYS+ 66 - HA LYS+ 66 (1.00) kept Peak 729 (1.82, 4.07, 57.65 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.99, residual support = 111.9: * O T QB LYS+ 66 - HA LYS+ 66 2.39 +/- 0.07 96.134% * 98.9428% (1.00 10.00 4.99 111.89) = 99.998% kept QB LYS+ 65 - HA LYS+ 66 4.14 +/- 0.14 3.765% * 0.0560% (0.57 1.00 0.02 26.25) = 0.002% HG LEU 123 - HA LYS+ 66 8.53 +/- 1.37 0.096% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 66 13.76 +/- 0.22 0.003% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 66 16.02 +/- 0.56 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 66 23.58 +/- 0.83 0.000% * 0.5602% (0.57 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 66 19.37 +/- 0.78 0.000% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 66 20.06 +/- 0.58 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 66 20.48 +/- 0.53 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 731 (1.44, 4.07, 57.65 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 111.9: * O T QG LYS+ 66 - HA LYS+ 66 2.68 +/- 0.24 97.285% * 98.9829% (1.00 10.00 4.31 111.89) = 99.992% kept T HG LEU 67 - HA LYS+ 66 5.57 +/- 0.78 2.001% * 0.3715% (0.38 10.00 0.02 10.40) = 0.008% HB3 LEU 67 - HA LYS+ 66 6.44 +/- 0.16 0.569% * 0.0936% (0.95 1.00 0.02 10.40) = 0.001% QB ALA 61 - HA LYS+ 66 8.34 +/- 0.39 0.123% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 66 12.74 +/- 0.68 0.010% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 66 15.64 +/- 0.43 0.003% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 66 14.57 +/- 0.56 0.004% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 66 15.49 +/- 0.72 0.003% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 66 17.31 +/- 0.53 0.002% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA LYS+ 66 22.82 +/- 1.05 0.000% * 0.0859% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 66 24.86 +/- 0.97 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 66 25.72 +/- 0.95 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.02 A, kept. Peak 732 (1.51, 4.07, 57.65 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 111.9: * T QD LYS+ 66 - HA LYS+ 66 2.20 +/- 0.24 99.704% * 98.7926% (1.00 10.00 4.31 111.89) = 100.000% kept HG2 LYS+ 65 - HA LYS+ 66 6.52 +/- 0.62 0.290% * 0.0717% (0.73 1.00 0.02 26.25) = 0.000% T HD2 LYS+ 121 - HA LYS+ 66 15.03 +/- 1.64 0.002% * 0.7911% (0.80 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HA LYS+ 66 14.62 +/- 0.83 0.001% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 66 16.79 +/- 0.65 0.001% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 66 15.72 +/- 0.74 0.001% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 66 15.53 +/- 0.89 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 66 18.56 +/- 0.40 0.000% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 66 20.39 +/- 0.51 0.000% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.13 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 = 111.9: * T QE LYS+ 66 - HA LYS+ 66 3.96 +/- 0.17 99.580% * 99.6609% (1.00 10.00 3.74 111.89) = 100.000% kept HB2 ASN 69 - HA LYS+ 66 10.12 +/- 0.79 0.415% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 66 23.88 +/- 0.54 0.002% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - HA LYS+ 66 23.66 +/- 0.52 0.002% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 734 (4.07, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.99, residual support = 111.9: * O T HA LYS+ 66 - QB LYS+ 66 2.39 +/- 0.07 99.938% * 99.9488% (1.00 10.00 4.99 111.89) = 100.000% kept HA1 GLY 16 - QB LYS+ 66 8.32 +/- 0.49 0.062% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 66 20.81 +/- 0.45 0.000% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB LYS+ 66 24.04 +/- 0.45 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 735 (1.82, 1.82, 33.88 ppm): 1 diagonal assignment: * QB LYS+ 66 - QB LYS+ 66 (1.00) kept Peak 737 (1.44, 1.82, 33.88 ppm): 12 chemical-shift based assignments, quality = 0.989, support = 4.31, residual support = 110.2: * O T QG LYS+ 66 - QB LYS+ 66 2.05 +/- 0.01 95.227% * 71.9610% (1.00 10.00 4.31 111.89) = 98.304% kept T HG LEU 67 - QB LYS+ 66 4.57 +/- 1.29 4.376% * 27.0078% (0.38 10.00 4.28 10.40) = 1.695% kept HB3 LEU 67 - QB LYS+ 66 5.40 +/- 0.36 0.324% * 0.0681% (0.95 1.00 0.02 10.40) = 0.000% QB ALA 61 - QB LYS+ 66 7.09 +/- 0.37 0.058% * 0.0601% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 40 - QB LYS+ 66 10.17 +/- 0.60 0.007% * 0.0350% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 66 10.90 +/- 0.57 0.004% * 0.0350% (0.49 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QB LYS+ 66 18.96 +/- 1.06 0.000% * 0.6242% (0.87 10.00 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 66 13.34 +/- 0.34 0.001% * 0.0681% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 66 13.96 +/- 0.53 0.001% * 0.0436% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 66 14.12 +/- 0.64 0.001% * 0.0379% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 66 21.40 +/- 0.99 0.000% * 0.0466% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 66 22.01 +/- 0.92 0.000% * 0.0126% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 738 (1.51, 1.82, 33.88 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 111.9: * O T QD LYS+ 66 - QB LYS+ 66 2.39 +/- 0.11 99.269% * 98.1588% (1.00 10.00 4.31 111.89) = 99.995% kept T HG2 LYS+ 65 - QB LYS+ 66 6.40 +/- 0.71 0.691% * 0.7128% (0.73 10.00 0.02 26.25) = 0.005% T HD2 LYS+ 121 - QB LYS+ 66 11.18 +/- 1.43 0.014% * 0.7860% (0.80 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 66 10.88 +/- 0.72 0.012% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 66 13.34 +/- 0.67 0.004% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 66 13.27 +/- 0.67 0.004% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QB LYS+ 66 13.30 +/- 0.78 0.004% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 66 16.02 +/- 0.51 0.001% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 66 16.45 +/- 0.30 0.001% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.62 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 = 111.9: * T QE LYS+ 66 - QB LYS+ 66 2.69 +/- 0.56 99.911% * 99.6609% (1.00 10.00 3.71 111.89) = 100.000% kept HB2 ASN 69 - QB LYS+ 66 9.53 +/- 0.71 0.088% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 66 20.61 +/- 0.50 0.001% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QB LYS+ 66 20.68 +/- 0.48 0.001% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 746 (4.07, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 111.9: * O T HA LYS+ 66 - QG LYS+ 66 2.68 +/- 0.24 90.669% * 99.8680% (1.00 10.00 4.31 111.89) = 99.998% kept T HA LYS+ 66 - HG LEU 67 5.57 +/- 0.78 1.790% * 0.0769% (0.08 10.00 0.02 10.40) = 0.002% HA1 GLY 16 - HG LEU 67 6.80 +/- 2.32 7.463% * 0.0010% (0.01 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 66 8.93 +/- 0.68 0.077% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 66 22.07 +/- 0.91 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QG LYS+ 66 24.50 +/- 0.71 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 67 19.20 +/- 1.05 0.001% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 67 25.81 +/- 0.70 0.000% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 747 (1.82, 1.44, 25.66 ppm): 18 chemical-shift based assignments, quality = 0.991, support = 4.27, residual support = 110.9: * O T QB LYS+ 66 - QG LYS+ 66 2.05 +/- 0.01 90.013% * 85.3136% (1.00 10.00 4.31 111.89) = 99.132% kept QB LYS+ 65 - QG LYS+ 66 3.72 +/- 1.01 5.226% * 12.8052% (0.57 1.00 5.30 26.25) = 0.864% T QB LYS+ 66 - HG LEU 67 4.57 +/- 1.29 4.187% * 0.0657% (0.08 10.00 0.02 10.40) = 0.004% HG LEU 123 - QG LYS+ 66 5.78 +/- 1.17 0.395% * 0.0483% (0.57 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QG LYS+ 66 14.69 +/- 0.89 0.001% * 0.8070% (0.95 10.00 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 67 9.01 +/- 2.89 0.092% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 67 7.22 +/- 1.08 0.072% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HG LEU 67 11.78 +/- 0.85 0.003% * 0.0621% (0.07 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QG LYS+ 66 17.03 +/- 0.85 0.000% * 0.5860% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QG LYS+ 66 13.21 +/- 0.68 0.001% * 0.0449% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG LEU 67 9.94 +/- 1.01 0.009% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG LEU 67 15.53 +/- 1.94 0.001% * 0.0451% (0.05 10.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG LYS+ 66 16.48 +/- 0.85 0.000% * 0.0765% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG LYS+ 66 17.28 +/- 0.91 0.000% * 0.0713% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG LYS+ 66 19.17 +/- 1.11 0.000% * 0.0483% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 67 16.12 +/- 1.40 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 67 19.91 +/- 0.96 0.000% * 0.0059% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 67 23.68 +/- 0.90 0.000% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 749 (1.44, 1.44, 25.66 ppm): 2 diagonal assignments: * QG LYS+ 66 - QG LYS+ 66 (1.00) kept HG LEU 67 - HG LEU 67 (0.03) kept Peak 750 (1.51, 1.44, 25.66 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 111.9: * O T QD LYS+ 66 - QG LYS+ 66 2.07 +/- 0.03 99.579% * 98.6006% (1.00 10.00 4.00 111.89) = 100.000% kept HG2 LYS+ 65 - QG LYS+ 66 6.04 +/- 0.83 0.204% * 0.0716% (0.73 1.00 0.02 26.25) = 0.000% T QD LYS+ 66 - HG LEU 67 6.49 +/- 0.87 0.164% * 0.0759% (0.08 10.00 0.02 10.40) = 0.000% T HD2 LYS+ 121 - QG LYS+ 66 11.80 +/- 1.29 0.004% * 0.7895% (0.80 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG LEU 67 13.12 +/- 3.61 0.007% * 0.0608% (0.06 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG LYS+ 66 11.62 +/- 1.00 0.004% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG LEU 67 8.96 +/- 1.24 0.023% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG LYS+ 66 13.48 +/- 1.03 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 104 - QG LYS+ 66 14.54 +/- 1.06 0.001% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QG LYS+ 66 13.70 +/- 0.89 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG LEU 67 13.98 +/- 1.89 0.002% * 0.0285% (0.03 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG LYS+ 66 16.01 +/- 0.59 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HG LEU 67 12.35 +/- 2.47 0.004% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QG LYS+ 66 16.98 +/- 0.58 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 104 - HG LEU 67 12.76 +/- 1.96 0.003% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG LEU 67 14.76 +/- 1.22 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG LEU 67 16.32 +/- 1.39 0.001% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG LEU 67 19.76 +/- 1.54 0.000% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 751 (2.87, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.41, residual support = 111.9: * O T QE LYS+ 66 - QG LYS+ 66 2.18 +/- 0.12 99.630% * 99.5585% (1.00 10.00 3.41 111.89) = 100.000% kept T QE LYS+ 66 - HG LEU 67 6.91 +/- 1.32 0.272% * 0.0766% (0.08 10.00 0.02 10.40) = 0.000% HB2 ASN 69 - QG LYS+ 66 10.75 +/- 0.99 0.009% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG LEU 67 7.35 +/- 0.72 0.088% * 0.0024% (0.02 1.00 0.02 3.03) = 0.000% T HB2 ASP- 76 - QG LYS+ 66 20.86 +/- 0.86 0.000% * 0.2217% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QG LYS+ 66 21.92 +/- 0.95 0.000% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG LEU 67 22.25 +/- 1.22 0.000% * 0.0171% (0.02 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - HG LEU 67 19.26 +/- 0.92 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.17 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 = 111.9: * T HA LYS+ 66 - QD LYS+ 66 2.20 +/- 0.24 99.969% * 99.8184% (1.00 10.00 4.31 111.89) = 100.000% kept HA1 GLY 16 - QD LYS+ 66 9.18 +/- 0.80 0.028% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 66 - HD2 LYS+ 121 15.03 +/- 1.64 0.002% * 0.1241% (0.12 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 66 22.73 +/- 1.00 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD LYS+ 66 26.18 +/- 0.62 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HD2 LYS+ 121 19.07 +/- 1.90 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HD2 LYS+ 121 24.41 +/- 1.87 0.000% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 LYS+ 121 25.21 +/- 0.68 0.000% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 4.36 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 = 0.988, support = 4.34, residual support = 109.6: * O T QB LYS+ 66 - QD LYS+ 66 2.39 +/- 0.11 94.907% * 63.5425% (1.00 10.00 4.31 111.89) = 97.306% kept T QB LYS+ 65 - QD LYS+ 66 4.37 +/- 0.70 4.641% * 35.9749% (0.57 10.00 5.31 26.25) = 2.694% kept HG LEU 123 - QD LYS+ 66 6.81 +/- 1.17 0.334% * 0.0360% (0.57 1.00 0.02 0.02) = 0.000% T QB LYS+ 66 - HD2 LYS+ 121 11.18 +/- 1.43 0.014% * 0.0790% (0.12 10.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 LYS+ 121 8.03 +/- 0.70 0.079% * 0.0045% (0.07 1.00 0.02 2.40) = 0.000% HB2 LEU 71 - QD LYS+ 66 14.13 +/- 0.73 0.002% * 0.0334% (0.53 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 121 15.01 +/- 1.20 0.002% * 0.0447% (0.07 10.00 0.02 0.02) = 0.000% HB VAL 41 - QD LYS+ 66 15.87 +/- 0.99 0.001% * 0.0601% (0.95 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 121 12.27 +/- 1.12 0.006% * 0.0066% (0.10 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 LYS+ 121 12.04 +/- 1.15 0.007% * 0.0054% (0.09 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD LYS+ 66 18.19 +/- 0.93 0.001% * 0.0570% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 66 18.81 +/- 0.93 0.000% * 0.0531% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD LYS+ 66 18.10 +/- 0.71 0.001% * 0.0436% (0.69 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 LYS+ 121 15.63 +/- 1.97 0.002% * 0.0075% (0.12 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 66 20.74 +/- 1.08 0.000% * 0.0360% (0.57 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HD2 LYS+ 121 16.22 +/- 0.51 0.001% * 0.0071% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 121 17.34 +/- 1.77 0.001% * 0.0042% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 121 20.32 +/- 1.06 0.000% * 0.0045% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.71 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 = 4.0, residual support = 111.9: * O T QG LYS+ 66 - QD LYS+ 66 2.07 +/- 0.03 99.689% * 98.6304% (1.00 10.00 4.00 111.89) = 99.999% kept T HG LEU 67 - QD LYS+ 66 6.49 +/- 0.87 0.164% * 0.3702% (0.38 10.00 0.02 10.40) = 0.001% HB3 LEU 67 - QD LYS+ 66 7.40 +/- 0.57 0.059% * 0.0933% (0.95 1.00 0.02 10.40) = 0.000% QB ALA 61 - QD LYS+ 66 7.77 +/- 0.76 0.045% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HD2 LYS+ 121 10.98 +/- 1.88 0.010% * 0.0597% (0.06 10.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HD2 LYS+ 121 9.82 +/- 0.50 0.009% * 0.0597% (0.06 10.00 0.02 0.02) = 0.000% T QG LYS+ 66 - HD2 LYS+ 121 11.80 +/- 1.29 0.004% * 0.1226% (0.12 10.00 0.02 0.02) = 0.000% T HG LEU 67 - HD2 LYS+ 121 13.12 +/- 3.61 0.007% * 0.0460% (0.05 10.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 66 12.59 +/- 0.89 0.002% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 66 12.66 +/- 0.89 0.002% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 66 15.60 +/- 0.67 0.001% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 66 15.19 +/- 0.76 0.001% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 121 13.14 +/- 2.25 0.003% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 66 15.70 +/- 0.72 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 LYS+ 121 15.22 +/- 1.90 0.001% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 121 14.40 +/- 0.88 0.001% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 110 - HD2 LYS+ 121 13.66 +/- 0.50 0.001% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD LYS+ 66 21.38 +/- 1.12 0.000% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 121 17.42 +/- 1.80 0.000% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 66 23.49 +/- 1.06 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 66 24.19 +/- 0.95 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 121 21.99 +/- 1.64 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 121 24.54 +/- 1.42 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 LYS+ 121 24.21 +/- 1.33 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 756 (1.51, 1.51, 29.56 ppm): 2 diagonal assignments: * QD LYS+ 66 - QD LYS+ 66 (1.00) kept HD2 LYS+ 121 - HD2 LYS+ 121 (0.10) kept Peak 757 (2.87, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 111.9: * O T QE LYS+ 66 - QD LYS+ 66 2.11 +/- 0.02 99.987% * 99.4957% (1.00 10.00 3.31 111.89) = 100.000% kept T QE LYS+ 66 - HD2 LYS+ 121 11.81 +/- 1.36 0.005% * 0.1237% (0.12 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QD LYS+ 66 10.65 +/- 0.90 0.007% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 66 22.36 +/- 0.84 0.000% * 0.2215% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QD LYS+ 66 22.84 +/- 1.00 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HD2 LYS+ 121 17.09 +/- 2.20 0.001% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD2 LYS+ 121 25.06 +/- 0.88 0.000% * 0.0275% (0.03 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - HD2 LYS+ 121 23.17 +/- 1.69 0.000% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.61 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 = 111.9: * T HA LYS+ 66 - QE LYS+ 66 3.96 +/- 0.17 97.958% * 99.7309% (1.00 10.00 3.74 111.89) = 100.000% kept HA LYS+ 81 - HB2 ASP- 76 7.89 +/- 0.55 1.742% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QE LYS+ 66 10.70 +/- 0.78 0.287% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 66 - HB2 ASP- 76 23.88 +/- 0.54 0.002% * 0.2073% (0.21 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 66 23.26 +/- 1.18 0.003% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QE LYS+ 66 26.41 +/- 0.58 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 ASP- 76 20.63 +/- 0.84 0.005% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ASP- 76 25.16 +/- 0.63 0.002% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 5.40 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 = 0.995, support = 3.69, residual support = 111.3: * T QB LYS+ 66 - QE LYS+ 66 2.69 +/- 0.56 90.974% * 87.7470% (1.00 10.00 3.71 111.89) = 99.486% kept QB LYS+ 65 - QE LYS+ 66 5.78 +/- 0.72 3.551% * 11.5278% (0.57 1.00 4.64 26.25) = 0.510% HG LEU 123 - QE LYS+ 66 5.18 +/- 1.36 5.437% * 0.0497% (0.57 1.00 0.02 0.02) = 0.003% HB2 LEU 71 - QE LYS+ 66 14.84 +/- 0.88 0.009% * 0.0462% (0.53 1.00 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 66 16.16 +/- 0.95 0.005% * 0.0830% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 66 17.57 +/- 0.95 0.002% * 0.0603% (0.69 1.00 0.02 0.02) = 0.000% T QB LYS+ 66 - HB2 ASP- 76 20.61 +/- 0.50 0.001% * 0.1824% (0.21 10.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 66 17.79 +/- 1.07 0.002% * 0.0787% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 66 18.35 +/- 0.91 0.002% * 0.0733% (0.84 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 ASP- 76 14.31 +/- 0.70 0.007% * 0.0164% (0.19 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 15.83 +/- 0.73 0.004% * 0.0103% (0.12 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 66 20.41 +/- 1.33 0.001% * 0.0497% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 ASP- 76 17.67 +/- 0.54 0.002% * 0.0173% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 ASP- 76 19.22 +/- 0.36 0.001% * 0.0152% (0.17 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 ASP- 76 18.16 +/- 0.69 0.002% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 ASP- 76 18.54 +/- 0.64 0.001% * 0.0103% (0.12 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 ASP- 76 22.49 +/- 0.34 0.000% * 0.0125% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 26.01 +/- 0.66 0.000% * 0.0103% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 761 (1.44, 2.87, 42.12 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 3.41, residual support = 111.9: * O T QG LYS+ 66 - QE LYS+ 66 2.18 +/- 0.12 99.083% * 98.5716% (1.00 10.00 3.41 111.89) = 99.999% kept T HG LEU 67 - QE LYS+ 66 6.91 +/- 1.32 0.270% * 0.3700% (0.38 10.00 0.02 10.40) = 0.001% HB3 LEU 67 - QE LYS+ 66 7.95 +/- 0.84 0.061% * 0.0932% (0.95 1.00 0.02 10.40) = 0.000% HG LEU 80 - HB2 ASP- 76 6.14 +/- 1.18 0.405% * 0.0133% (0.13 1.00 0.02 1.21) = 0.000% QB ALA 61 - QE LYS+ 66 8.49 +/- 0.81 0.036% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HB2 ASP- 76 7.21 +/- 0.84 0.126% * 0.0036% (0.04 1.00 0.02 1.21) = 0.000% HB3 LEU 115 - QE LYS+ 66 11.85 +/- 0.94 0.005% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 66 12.44 +/- 0.98 0.003% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 66 14.76 +/- 0.90 0.001% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 66 16.20 +/- 0.73 0.001% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 61 - HB2 ASP- 76 13.10 +/- 0.59 0.002% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 73 - HB2 ASP- 76 13.43 +/- 0.62 0.002% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T QG LYS+ 66 - HB2 ASP- 76 20.86 +/- 0.86 0.000% * 0.2049% (0.21 10.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 66 16.91 +/- 0.79 0.000% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB2 ASP- 76 13.49 +/- 0.56 0.002% * 0.0124% (0.13 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 ASP- 76 13.99 +/- 0.63 0.002% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QE LYS+ 66 20.88 +/- 1.49 0.000% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% T HG LEU 67 - HB2 ASP- 76 22.25 +/- 1.22 0.000% * 0.0769% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 66 24.04 +/- 1.07 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HB2 ASP- 76 18.48 +/- 0.38 0.000% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB2 ASP- 76 21.46 +/- 1.05 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 40 - HB2 ASP- 76 21.01 +/- 1.12 0.000% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 66 24.62 +/- 0.98 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 ASP- 76 25.64 +/- 0.65 0.000% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 762 (1.51, 2.87, 42.12 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 111.9: * O T QD LYS+ 66 - QE LYS+ 66 2.11 +/- 0.02 99.860% * 98.3437% (1.00 10.00 3.31 111.89) = 100.000% kept T HD2 LYS+ 121 - QE LYS+ 66 11.81 +/- 1.36 0.005% * 0.7875% (0.80 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QE LYS+ 66 8.29 +/- 0.78 0.037% * 0.0714% (0.73 1.00 0.02 26.25) = 0.000% QG2 THR 26 - HB2 ASP- 76 8.22 +/- 0.52 0.031% * 0.0132% (0.13 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 66 11.56 +/- 0.95 0.004% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 ASP- 76 8.52 +/- 0.63 0.026% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 ASP- 76 8.55 +/- 0.98 0.034% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 66 15.10 +/- 1.06 0.001% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 66 15.60 +/- 0.77 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 66 16.63 +/- 0.95 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 66 15.91 +/- 0.87 0.001% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HB2 ASP- 76 22.36 +/- 0.84 0.000% * 0.2045% (0.21 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 66 18.78 +/- 0.49 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HB2 ASP- 76 25.06 +/- 0.88 0.000% * 0.1637% (0.17 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 ASP- 76 19.06 +/- 1.30 0.000% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 ASP- 76 20.76 +/- 0.52 0.000% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 ASP- 76 23.43 +/- 0.54 0.000% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB2 ASP- 76 25.37 +/- 0.89 0.000% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 763 (2.87, 2.87, 42.12 ppm): 2 diagonal assignments: * QE LYS+ 66 - QE LYS+ 66 (1.00) kept HB2 ASP- 76 - HB2 ASP- 76 (0.05) kept Peak 764 (4.72, 4.72, 64.19 ppm): 1 diagonal assignment: * HA PRO 68 - HA PRO 68 (1.00) kept Peak 765 (2.11, 4.72, 64.19 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 34.6: * O T HB2 PRO 68 - HA PRO 68 2.73 +/- 0.00 99.995% * 98.6006% (0.84 10.00 2.00 34.63) = 100.000% kept HG3 GLU- 100 - HA PRO 68 15.29 +/- 0.45 0.003% * 0.1059% (0.90 1.00 0.02 0.02) = 0.000% T HB VAL 24 - HA PRO 68 25.64 +/- 1.73 0.000% * 1.1778% (1.00 10.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 68 17.83 +/- 1.12 0.001% * 0.1157% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 4.50 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 = 34.6: * O T HA PRO 68 - HB2 PRO 68 2.73 +/- 0.00 100.000% * 99.1920% (0.84 10.00 2.00 34.63) = 100.000% kept T HA PRO 68 - HB VAL 24 25.64 +/- 1.73 0.000% * 0.8080% (0.68 10.00 0.02 0.02) = 0.000% Distance limit 3.31 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 = 61.5: * O T HB2 ASN 69 - HA ASN 69 2.63 +/- 0.26 99.918% * 99.7955% (1.00 10.00 3.63 61.50) = 100.000% kept QE LYS+ 66 - HA ASN 69 11.35 +/- 1.19 0.033% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASN 69 10.59 +/- 2.18 0.049% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 69 24.08 +/- 0.53 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 69 27.76 +/- 0.47 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.93 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 = 61.5: * O T HB3 ASN 69 - HA ASN 69 2.53 +/- 0.19 99.970% * 99.7714% (1.00 10.00 3.31 61.50) = 100.000% kept HB2 PHE 72 - HA ASN 69 10.18 +/- 0.78 0.028% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASN 69 15.75 +/- 1.05 0.002% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QB CYS 50 - HA ASN 69 22.36 +/- 0.54 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 4.66 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 = 61.5: * O T HA ASN 69 - HB2 ASN 69 2.63 +/- 0.26 99.997% * 99.8126% (1.00 10.00 3.63 61.50) = 100.000% kept HA VAL 43 - HB2 ASN 69 15.42 +/- 0.59 0.003% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA HIS 22 - HB2 ASN 69 24.19 +/- 0.69 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 772 (2.90, 2.90, 37.49 ppm): 1 diagonal assignment: * HB2 ASN 69 - HB2 ASN 69 (1.00) kept Peak 773 (2.81, 2.90, 37.49 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 61.5: * O T HB3 ASN 69 - HB2 ASN 69 1.75 +/- 0.00 99.999% * 99.7714% (1.00 10.00 3.97 61.50) = 100.000% kept HB2 PHE 72 - HB2 ASN 69 11.64 +/- 0.69 0.001% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASN 69 16.94 +/- 1.06 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QB CYS 50 - HB2 ASN 69 23.62 +/- 0.63 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 774 (4.68, 2.81, 37.49 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 61.5: * O T HA ASN 69 - HB3 ASN 69 2.53 +/- 0.19 99.998% * 99.8126% (1.00 10.00 3.31 61.50) = 100.000% kept HA VAL 43 - HB3 ASN 69 15.72 +/- 0.52 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA HIS 22 - HB3 ASN 69 24.40 +/- 0.47 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.17 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 = 61.5: * O T HB2 ASN 69 - HB3 ASN 69 1.75 +/- 0.00 99.996% * 99.7955% (1.00 10.00 3.97 61.50) = 100.000% kept QE LYS+ 66 - HB3 ASN 69 11.21 +/- 1.20 0.002% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASN 69 11.92 +/- 2.11 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 69 25.84 +/- 0.61 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 69 29.49 +/- 0.49 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 776 (2.81, 2.81, 37.49 ppm): 1 diagonal assignment: * HB3 ASN 69 - HB3 ASN 69 (1.00) kept Peak 777 (4.01, 4.01, 61.79 ppm): 3 diagonal assignments: * HA VAL 70 - HA VAL 70 (1.00) kept HB2 SER 82 - HB2 SER 82 (0.29) kept HA SER 48 - HA SER 48 (0.06) kept Peak 778 (2.20, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 83.4: * O T HB VAL 70 - HA VAL 70 2.94 +/- 0.23 97.790% * 97.2460% (1.00 10.00 4.31 83.38) = 99.999% kept T QG GLN 17 - HA VAL 70 10.35 +/- 0.96 0.071% * 0.9639% (0.99 10.00 0.02 0.02) = 0.001% HB3 ASP- 76 - HA SER 48 6.05 +/- 0.72 1.857% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA VAL 70 9.30 +/- 0.91 0.127% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 SER 82 11.15 +/- 0.77 0.040% * 0.0446% (0.46 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA VAL 70 12.65 +/- 0.35 0.017% * 0.0743% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA VAL 70 10.09 +/- 0.36 0.065% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% T QG GLN 17 - HA SER 48 17.87 +/- 0.94 0.002% * 0.2196% (0.23 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 SER 82 12.41 +/- 0.63 0.020% * 0.0118% (0.12 1.00 0.02 0.02) = 0.000% T QG GLN 17 - HB2 SER 82 22.95 +/- 1.18 0.000% * 0.4671% (0.48 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 SER 82 15.36 +/- 0.28 0.005% * 0.0360% (0.37 1.00 0.02 0.02) = 0.000% T HB VAL 70 - HB2 SER 82 25.36 +/- 0.61 0.000% * 0.4712% (0.48 10.00 0.02 0.02) = 0.000% T HB VAL 70 - HA SER 48 23.99 +/- 0.77 0.000% * 0.2215% (0.23 10.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA VAL 70 21.76 +/- 0.68 0.001% * 0.0920% (0.95 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 48 18.03 +/- 0.16 0.002% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA SER 48 19.14 +/- 1.10 0.002% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA VAL 70 21.27 +/- 0.77 0.001% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 SER 82 26.17 +/- 0.79 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 SER 82 26.57 +/- 0.76 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 48 31.10 +/- 0.82 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 48 32.13 +/- 0.53 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.53 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 = 4.9, residual support = 83.4: * O T QG1 VAL 70 - HA VAL 70 2.57 +/- 0.21 96.116% * 96.9959% (1.00 10.00 4.90 83.38) = 99.996% kept QD1 LEU 71 - HA VAL 70 5.39 +/- 0.78 3.702% * 0.0895% (0.92 1.00 0.02 32.22) = 0.004% T QG1 VAL 18 - HA VAL 70 9.94 +/- 0.98 0.045% * 0.9508% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA VAL 70 8.90 +/- 0.94 0.069% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 70 9.76 +/- 1.04 0.040% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - HA SER 48 11.74 +/- 0.86 0.012% * 0.2166% (0.22 10.00 0.02 0.02) = 0.000% T QG1 VAL 18 - HB2 SER 82 16.30 +/- 0.60 0.002% * 0.4607% (0.47 10.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 70 11.99 +/- 0.60 0.012% * 0.0588% (0.61 1.00 0.02 0.02) = 0.000% T QG1 VAL 70 - HB2 SER 82 22.11 +/- 0.73 0.000% * 0.4700% (0.48 10.00 0.02 0.02) = 0.000% T QG1 VAL 70 - HA SER 48 21.40 +/- 0.79 0.000% * 0.2210% (0.23 10.00 0.02 0.02) = 0.000% T QD1 LEU 123 - HA SER 48 21.64 +/- 0.41 0.000% * 0.2040% (0.21 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 SER 82 18.05 +/- 1.10 0.001% * 0.0434% (0.45 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA SER 48 19.36 +/- 1.43 0.001% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 SER 82 25.08 +/- 0.33 0.000% * 0.0434% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA SER 48 20.63 +/- 0.74 0.000% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 SER 82 24.74 +/- 0.94 0.000% * 0.0266% (0.27 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 SER 82 25.25 +/- 0.29 0.000% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA SER 48 27.53 +/- 0.27 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.03 A, kept. Peak 780 (0.19, 4.01, 61.79 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 83.4: * O T QG2 VAL 70 - HA VAL 70 2.41 +/- 0.15 99.999% * 99.2926% (0.80 10.00 4.00 83.38) = 100.000% kept T QG2 VAL 70 - HB2 SER 82 19.75 +/- 0.58 0.000% * 0.4812% (0.39 10.00 0.02 0.02) = 0.000% T QG2 VAL 70 - HA SER 48 19.62 +/- 0.51 0.000% * 0.2262% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 83.4: * O T HA VAL 70 - HB VAL 70 2.94 +/- 0.23 87.483% * 98.3567% (1.00 10.00 4.31 83.38) = 99.998% kept HA VAL 18 - QG GLN 17 5.13 +/- 0.67 4.579% * 0.0125% (0.13 1.00 0.02 51.09) = 0.001% HA1 GLY 16 - HB VAL 70 7.18 +/- 1.82 1.470% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QG GLN 17 4.66 +/- 0.27 6.112% * 0.0036% (0.04 1.00 0.02 18.38) = 0.000% HA VAL 18 - HB VAL 70 8.44 +/- 0.67 0.198% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% T HA VAL 70 - QG GLN 17 10.35 +/- 0.96 0.062% * 0.1827% (0.19 10.00 0.02 0.02) = 0.000% HB2 SER 37 - HB VAL 70 10.61 +/- 0.74 0.046% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 70 14.19 +/- 0.50 0.008% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 70 14.12 +/- 0.54 0.008% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG GLN 17 14.64 +/- 1.79 0.010% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - HB VAL 70 25.36 +/- 0.61 0.000% * 0.5966% (0.61 10.00 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 70 17.93 +/- 0.37 0.002% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QG GLN 17 13.91 +/- 1.57 0.012% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% T HA SER 48 - QG GLN 17 17.87 +/- 0.94 0.002% * 0.0456% (0.05 10.00 0.02 0.02) = 0.000% T HA SER 48 - HB VAL 70 23.99 +/- 0.77 0.000% * 0.2453% (0.25 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG GLN 17 15.96 +/- 1.71 0.005% * 0.0133% (0.13 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG GLN 17 22.95 +/- 1.18 0.000% * 0.1108% (0.11 10.00 0.02 0.02) = 0.000% HA GLN 116 - QG GLN 17 17.44 +/- 0.78 0.002% * 0.0183% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 782 (2.20, 2.20, 34.17 ppm): 2 diagonal assignments: * HB VAL 70 - HB VAL 70 (1.00) kept QG GLN 17 - QG GLN 17 (0.18) kept Peak 783 (0.86, 2.20, 34.17 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 83.4: * O T QG1 VAL 70 - HB VAL 70 2.13 +/- 0.01 99.073% * 99.3444% (1.00 10.00 5.31 83.38) = 100.000% kept HB3 LEU 63 - HB VAL 70 6.19 +/- 1.01 0.251% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB VAL 70 6.89 +/- 0.70 0.118% * 0.0917% (0.92 1.00 0.02 32.22) = 0.000% QG1 VAL 18 - QG GLN 17 5.69 +/- 0.54 0.328% * 0.0181% (0.18 1.00 0.02 51.09) = 0.000% QD1 LEU 123 - HB VAL 70 7.70 +/- 0.95 0.061% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% T QG1 VAL 70 - QG GLN 17 9.28 +/- 0.58 0.016% * 0.1845% (0.19 10.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB VAL 70 8.94 +/- 0.79 0.022% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QG GLN 17 7.71 +/- 1.61 0.116% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 70 11.36 +/- 0.79 0.005% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG GLN 17 10.62 +/- 0.60 0.007% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG GLN 17 12.36 +/- 0.79 0.003% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QG GLN 17 19.14 +/- 0.75 0.000% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 784 (0.19, 2.20, 34.17 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 83.4: * O T QG2 VAL 70 - HB VAL 70 2.12 +/- 0.01 99.980% * 99.8146% (0.80 10.00 4.31 83.38) = 100.000% kept T QG2 VAL 70 - QG GLN 17 8.97 +/- 0.68 0.020% * 0.1854% (0.15 10.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 4.9, residual support = 83.4: * O T HA VAL 70 - QG1 VAL 70 2.57 +/- 0.21 99.295% * 98.1637% (1.00 10.00 4.90 83.38) = 99.998% kept T HA VAL 18 - QG1 VAL 70 8.61 +/- 1.01 0.217% * 0.6743% (0.69 10.00 0.02 0.02) = 0.002% HA1 GLY 16 - QG1 VAL 70 6.94 +/- 1.05 0.380% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QG1 VAL 70 8.60 +/- 0.80 0.082% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 70 11.96 +/- 0.47 0.012% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 70 12.12 +/- 0.54 0.010% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 70 22.11 +/- 0.73 0.000% * 0.5954% (0.61 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 70 15.74 +/- 0.54 0.002% * 0.0713% (0.73 1.00 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 70 21.40 +/- 0.79 0.000% * 0.2448% (0.25 10.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.02 A, kept. Peak 786 (2.20, 0.86, 24.07 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 83.4: * O T HB VAL 70 - QG1 VAL 70 2.13 +/- 0.01 99.929% * 98.7774% (1.00 10.00 5.31 83.38) = 100.000% kept T QG GLN 17 - QG1 VAL 70 9.28 +/- 0.58 0.016% * 0.9790% (0.99 10.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG1 VAL 70 8.28 +/- 0.81 0.036% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QG1 VAL 70 10.63 +/- 0.59 0.007% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG1 VAL 70 9.80 +/- 0.51 0.011% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QG1 VAL 70 20.02 +/- 0.83 0.000% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG1 VAL 70 18.43 +/- 1.01 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 787 (0.86, 0.86, 24.07 ppm): 1 diagonal assignment: * QG1 VAL 70 - QG1 VAL 70 (1.00) kept Peak 788 (0.19, 0.86, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 4.9, residual support = 83.4: * O T QG2 VAL 70 - QG1 VAL 70 2.06 +/- 0.05 100.000% *100.0000% (0.80 10.00 4.90 83.38) = 100.000% kept Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 789 (4.01, 0.19, 22.28 ppm): 9 chemical-shift based assignments, quality = 0.536, support = 4.0, residual support = 83.4: * O T HA VAL 70 - QG2 VAL 70 2.41 +/- 0.15 99.426% * 98.7631% (0.54 10.00 4.00 83.38) = 100.000% kept HA VAL 18 - QG2 VAL 70 7.27 +/- 0.56 0.181% * 0.0678% (0.37 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QG2 VAL 70 7.31 +/- 1.37 0.290% * 0.0195% (0.11 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QG2 VAL 70 8.13 +/- 0.81 0.078% * 0.0481% (0.26 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 70 10.77 +/- 0.39 0.013% * 0.0857% (0.47 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 70 11.95 +/- 0.44 0.007% * 0.0988% (0.54 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 70 13.79 +/- 0.32 0.003% * 0.0717% (0.39 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG2 VAL 70 19.75 +/- 0.58 0.000% * 0.5990% (0.33 10.00 0.02 0.02) = 0.000% T HA SER 48 - QG2 VAL 70 19.62 +/- 0.51 0.000% * 0.2463% (0.13 10.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 83.4: * O T HB VAL 70 - QG2 VAL 70 2.12 +/- 0.01 99.892% * 98.7774% (0.54 10.00 4.31 83.38) = 100.000% kept T QG GLN 17 - QG2 VAL 70 8.97 +/- 0.68 0.020% * 0.9790% (0.53 10.00 0.02 0.02) = 0.000% HB2 MET 96 - QG2 VAL 70 8.50 +/- 0.33 0.025% * 0.0755% (0.41 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 VAL 70 7.90 +/- 0.86 0.049% * 0.0305% (0.17 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG2 VAL 70 9.41 +/- 0.38 0.014% * 0.0195% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QG2 VAL 70 17.87 +/- 0.51 0.000% * 0.0934% (0.51 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 VAL 70 16.40 +/- 0.61 0.000% * 0.0246% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.93 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 = 4.9, residual support = 83.4: * O T QG1 VAL 70 - QG2 VAL 70 2.06 +/- 0.05 98.923% * 99.6017% (0.54 10.00 4.90 83.38) = 99.999% kept QD1 LEU 71 - QG2 VAL 70 5.28 +/- 0.45 0.404% * 0.0919% (0.50 1.00 0.02 32.22) = 0.000% HB3 LEU 63 - QG2 VAL 70 5.37 +/- 0.93 0.492% * 0.0564% (0.30 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 70 6.89 +/- 0.81 0.092% * 0.0919% (0.50 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QG2 VAL 70 7.45 +/- 0.97 0.063% * 0.0976% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QG2 VAL 70 8.19 +/- 0.39 0.026% * 0.0604% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 792 (0.19, 0.19, 22.28 ppm): 1 diagonal assignment: * QG2 VAL 70 - QG2 VAL 70 (0.43) kept Peak 793 (4.65, 4.65, 54.05 ppm): 1 diagonal assignment: * HA LEU 71 - HA LEU 71 (1.00) kept Peak 794 (1.80, 4.65, 54.05 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 139.1: * O T HB2 LEU 71 - HA LEU 71 2.97 +/- 0.05 98.498% * 99.5520% (1.00 10.00 5.31 139.09) = 99.999% kept HB VAL 41 - HA LEU 71 6.70 +/- 0.80 1.044% * 0.0340% (0.34 1.00 0.02 2.75) = 0.000% HB3 GLN 17 - HA LEU 71 8.24 +/- 1.16 0.317% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 71 10.33 +/- 0.57 0.060% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LEU 71 10.14 +/- 0.36 0.064% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 71 14.43 +/- 0.69 0.008% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 71 14.20 +/- 0.38 0.008% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 71 20.45 +/- 0.60 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 5.03 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 = 139.1: * O T HB3 LEU 71 - HA LEU 71 2.67 +/- 0.09 99.994% * 99.6783% (1.00 10.00 4.31 139.09) = 100.000% kept QG2 THR 94 - HA LEU 71 14.27 +/- 0.32 0.004% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LEU 71 18.61 +/- 0.31 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA LEU 71 22.57 +/- 0.90 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HA LEU 71 22.88 +/- 0.75 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LEU 71 24.13 +/- 0.39 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 796 (0.86, 4.65, 54.05 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 4.04, residual support = 137.2: * T QD1 LEU 71 - HA LEU 71 3.46 +/- 0.49 89.635% * 82.3342% (1.00 10.00 4.03 139.09) = 98.216% kept QG1 VAL 70 - HA LEU 71 5.46 +/- 0.51 7.687% * 17.4178% (0.92 1.00 4.58 32.22) = 1.782% kept QG1 VAL 18 - HA LEU 71 7.02 +/- 0.92 2.196% * 0.0688% (0.84 1.00 0.02 0.02) = 0.002% HB3 LEU 63 - HA LEU 71 9.24 +/- 1.22 0.377% * 0.0281% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 71 11.56 +/- 0.91 0.086% * 0.0823% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA LEU 71 14.80 +/- 0.56 0.018% * 0.0688% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.87 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 = 139.1: * T QD2 LEU 71 - HA LEU 71 2.00 +/- 0.12 99.010% * 99.6055% (1.00 10.00 5.00 139.09) = 100.000% kept QD1 LEU 67 - HA LEU 71 5.94 +/- 1.67 0.927% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA LEU 71 7.39 +/- 0.68 0.057% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA LEU 71 12.09 +/- 0.84 0.003% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA LEU 71 12.52 +/- 0.55 0.002% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA LEU 71 13.40 +/- 0.56 0.001% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA LEU 71 14.02 +/- 0.26 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 5.07 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 = 139.1: * O T HA LEU 71 - HB2 LEU 71 2.97 +/- 0.05 99.767% * 99.9402% (1.00 10.00 5.31 139.09) = 100.000% kept HA VAL 43 - HB2 LEU 71 8.37 +/- 0.35 0.206% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB2 LEU 71 11.85 +/- 0.62 0.026% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.94 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 = 139.1: * O T HB3 LEU 71 - HB2 LEU 71 1.75 +/- 0.00 99.999% * 99.6783% (1.00 10.00 4.97 139.09) = 100.000% kept QG2 THR 94 - HB2 LEU 71 13.87 +/- 0.40 0.000% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LEU 71 17.68 +/- 0.38 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB2 LEU 71 24.07 +/- 0.84 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB2 LEU 71 24.21 +/- 0.70 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LEU 71 24.69 +/- 0.41 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 801 (0.86, 1.80, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 139.1: * O T QD1 LEU 71 - HB2 LEU 71 2.30 +/- 0.11 99.572% * 99.6081% (1.00 10.00 4.97 139.09) = 100.000% kept QG1 VAL 70 - HB2 LEU 71 6.12 +/- 0.45 0.350% * 0.0919% (0.92 1.00 0.02 32.22) = 0.000% QG1 VAL 18 - HB2 LEU 71 8.33 +/- 1.03 0.060% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 71 12.68 +/- 1.02 0.004% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 71 10.80 +/- 1.18 0.011% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 71 13.95 +/- 0.68 0.002% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.07 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 = 139.1: * O T QD2 LEU 71 - HB2 LEU 71 3.20 +/- 0.02 97.037% * 99.6055% (1.00 10.00 5.44 139.09) = 99.999% kept QD2 LEU 40 - HB2 LEU 71 6.57 +/- 0.83 1.892% * 0.0409% (0.41 1.00 0.02 0.02) = 0.001% QD1 LEU 67 - HB2 LEU 71 7.51 +/- 1.12 0.972% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LEU 71 11.98 +/- 0.48 0.037% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 71 13.16 +/- 0.94 0.023% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LEU 71 13.71 +/- 0.55 0.016% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 71 12.89 +/- 0.30 0.023% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 139.1: * O T HA LEU 71 - HB3 LEU 71 2.67 +/- 0.09 99.883% * 99.9402% (1.00 10.00 4.31 139.09) = 100.000% kept HA VAL 43 - HB3 LEU 71 8.95 +/- 0.94 0.101% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB3 LEU 71 11.86 +/- 1.12 0.016% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.91 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 = 139.1: * O T HB2 LEU 71 - HB3 LEU 71 1.75 +/- 0.00 98.919% * 99.3538% (1.00 10.00 4.97 139.09) = 100.000% kept HB VAL 41 - HB3 LEU 71 5.25 +/- 1.09 1.075% * 0.0339% (0.34 1.00 0.02 2.75) = 0.000% HB3 GLN 17 - HB3 LEU 71 10.26 +/- 1.24 0.003% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% T HG12 ILE 103 - HB3 LEU 71 13.38 +/- 0.66 0.001% * 0.2212% (0.22 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 LEU 71 12.51 +/- 0.55 0.001% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 LEU 71 13.30 +/- 0.58 0.001% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB3 LEU 71 12.00 +/- 0.36 0.001% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 LEU 71 21.55 +/- 0.92 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.74 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 = 3.72, residual support = 139.1: * O T QD1 LEU 71 - HB3 LEU 71 2.65 +/- 0.38 98.439% * 99.6081% (1.00 10.00 3.72 139.09) = 99.999% kept QG1 VAL 70 - HB3 LEU 71 6.19 +/- 0.57 1.255% * 0.0919% (0.92 1.00 0.02 32.22) = 0.001% QG1 VAL 18 - HB3 LEU 71 8.33 +/- 1.27 0.257% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB3 LEU 71 12.84 +/- 0.91 0.011% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB3 LEU 71 11.00 +/- 1.18 0.033% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 71 14.62 +/- 0.54 0.005% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 807 (0.96, 1.20, 44.15 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 139.1: * O T QD2 LEU 71 - HB3 LEU 71 2.42 +/- 0.12 99.550% * 99.6055% (1.00 10.00 4.44 139.09) = 100.000% kept QD1 LEU 67 - HB3 LEU 71 7.48 +/- 1.23 0.254% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HB3 LEU 71 7.17 +/- 0.72 0.180% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB3 LEU 71 12.68 +/- 0.69 0.006% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LEU 71 13.28 +/- 0.86 0.004% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB3 LEU 71 13.90 +/- 0.52 0.003% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB3 LEU 71 13.58 +/- 0.52 0.004% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 4.03, residual support = 139.1: * T HA LEU 71 - QD1 LEU 71 3.46 +/- 0.49 99.075% * 99.9402% (1.00 10.00 4.03 139.09) = 100.000% kept HA VAL 43 - QD1 LEU 71 8.19 +/- 1.00 0.662% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - QD1 LEU 71 9.65 +/- 1.36 0.263% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 809 (1.80, 0.86, 26.50 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 139.1: * O T HB2 LEU 71 - QD1 LEU 71 2.30 +/- 0.11 98.737% * 99.5520% (1.00 10.00 4.97 139.09) = 100.000% kept HB VAL 41 - QD1 LEU 71 5.27 +/- 0.67 1.156% * 0.0340% (0.34 1.00 0.02 2.75) = 0.000% HB3 GLN 17 - QD1 LEU 71 8.59 +/- 1.53 0.079% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QD1 LEU 71 11.29 +/- 0.96 0.009% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD1 LEU 71 11.97 +/- 0.93 0.005% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD1 LEU 71 11.22 +/- 0.71 0.008% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 71 12.14 +/- 0.53 0.005% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD1 LEU 71 18.90 +/- 1.07 0.000% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.47 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 = 3.72, residual support = 139.1: * O T HB3 LEU 71 - QD1 LEU 71 2.65 +/- 0.38 99.981% * 99.6783% (1.00 10.00 3.72 139.09) = 100.000% kept QG2 THR 94 - QD1 LEU 71 12.79 +/- 0.70 0.014% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 LEU 71 15.91 +/- 0.81 0.004% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 LEU 71 21.57 +/- 1.17 0.001% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD1 LEU 71 21.73 +/- 1.05 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 LEU 71 22.22 +/- 0.90 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.05 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 = 4.16, residual support = 139.1: * O T QD2 LEU 71 - QD1 LEU 71 2.05 +/- 0.05 99.767% * 99.6055% (1.00 10.00 4.16 139.09) = 100.000% kept QD1 LEU 67 - QD1 LEU 71 7.45 +/- 1.47 0.143% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD1 LEU 71 7.16 +/- 0.80 0.076% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 LEU 71 11.36 +/- 1.63 0.006% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 LEU 71 11.32 +/- 0.61 0.004% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - QD1 LEU 71 12.85 +/- 0.72 0.002% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 LEU 71 12.27 +/- 0.40 0.002% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 813 (4.65, 0.96, 23.45 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 139.1: * T HA LEU 71 - QD2 LEU 71 2.00 +/- 0.12 99.969% * 99.9402% (1.00 10.00 5.00 139.09) = 100.000% kept HA ALA 20 - QD2 LEU 71 9.08 +/- 0.55 0.012% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HA VAL 43 - QD2 LEU 71 8.48 +/- 0.48 0.019% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.07 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 = 139.1: * O T HB2 LEU 71 - QD2 LEU 71 3.20 +/- 0.02 95.112% * 99.3538% (1.00 10.00 5.44 139.09) = 99.997% kept HB3 GLN 17 - QD2 LEU 71 6.59 +/- 1.43 2.697% * 0.0643% (0.65 1.00 0.02 0.02) = 0.002% HB VAL 41 - QD2 LEU 71 6.60 +/- 0.78 1.897% * 0.0339% (0.34 1.00 0.02 2.75) = 0.001% QB LYS+ 65 - QD2 LEU 71 9.64 +/- 0.67 0.141% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 71 9.94 +/- 0.39 0.110% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% T HG12 ILE 103 - QD2 LEU 71 13.27 +/- 0.45 0.019% * 0.2212% (0.22 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD2 LEU 71 13.16 +/- 0.60 0.021% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 71 18.55 +/- 0.68 0.003% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 815 (1.20, 0.96, 23.45 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 139.1: * O T HB3 LEU 71 - QD2 LEU 71 2.42 +/- 0.12 99.994% * 99.2790% (1.00 10.00 4.44 139.09) = 100.000% kept QG2 THR 94 - QD2 LEU 71 13.11 +/- 0.40 0.004% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD2 LEU 71 21.93 +/- 0.47 0.000% * 0.4451% (0.45 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD2 LEU 71 16.62 +/- 0.53 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD2 LEU 71 20.59 +/- 0.81 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD2 LEU 71 20.91 +/- 0.78 0.000% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.01 A, kept. Peak 816 (0.86, 0.96, 23.45 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.16, residual support = 139.1: * O T QD1 LEU 71 - QD2 LEU 71 2.05 +/- 0.05 99.656% * 99.6081% (1.00 10.00 4.16 139.09) = 100.000% kept QG1 VAL 70 - QD2 LEU 71 5.94 +/- 0.42 0.191% * 0.0919% (0.92 1.00 0.02 32.22) = 0.000% QG1 VAL 18 - QD2 LEU 71 6.31 +/- 0.55 0.136% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 71 11.25 +/- 0.81 0.004% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 71 9.65 +/- 1.01 0.011% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 71 14.16 +/- 0.52 0.001% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 817 (0.96, 0.96, 23.45 ppm): 1 diagonal assignment: * QD2 LEU 71 - QD2 LEU 71 (1.00) kept Peak 818 (5.27, 5.27, 56.60 ppm): 1 diagonal assignment: * HA PHE 72 - HA PHE 72 (0.58) kept Peak 819 (2.83, 5.27, 56.60 ppm): 3 chemical-shift based assignments, quality = 0.638, support = 4.05, residual support = 86.6: * O T HB2 PHE 72 - HA PHE 72 2.82 +/- 0.20 98.731% * 99.8683% (0.64 10.00 4.05 86.59) = 99.999% kept HA ALA 64 - HA PHE 72 5.91 +/- 0.19 1.244% * 0.0868% (0.55 1.00 0.02 42.28) = 0.001% HB3 ASN 69 - HA PHE 72 11.33 +/- 0.45 0.025% * 0.0449% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 4.00 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 = 86.6: * O T HB3 PHE 72 - HA PHE 72 2.89 +/- 0.21 98.802% * 99.4196% (0.66 10.00 4.60 86.59) = 99.999% kept HB2 ASP- 44 - HA PHE 72 6.47 +/- 0.50 0.904% * 0.1084% (0.72 1.00 0.02 0.02) = 0.001% QG GLU- 15 - HA PHE 72 8.94 +/- 1.35 0.204% * 0.1136% (0.76 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA PHE 72 11.43 +/- 1.42 0.041% * 0.1058% (0.71 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA PHE 72 11.32 +/- 0.58 0.030% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA PHE 72 16.60 +/- 0.80 0.003% * 0.0918% (0.61 1.00 0.02 0.02) = 0.000% QB MET 11 - HA PHE 72 17.89 +/- 2.14 0.003% * 0.0918% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA PHE 72 13.13 +/- 0.66 0.013% * 0.0177% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 821 (5.27, 2.83, 40.30 ppm): 1 chemical-shift based assignment, quality = 0.638, support = 4.05, residual support = 86.6: * O T HA PHE 72 - HB2 PHE 72 2.82 +/- 0.20 100.000% *100.0000% (0.64 10.00 4.05 86.59) = 100.000% kept Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 822 (2.83, 2.83, 40.30 ppm): 1 diagonal assignment: * HB2 PHE 72 - HB2 PHE 72 (0.70) kept Peak 823 (2.28, 2.83, 40.30 ppm): 8 chemical-shift based assignments, quality = 0.725, support = 4.2, residual support = 86.6: * O T HB3 PHE 72 - HB2 PHE 72 1.75 +/- 0.00 99.876% * 99.4196% (0.72 10.00 4.20 86.59) = 100.000% kept HB2 ASP- 44 - HB2 PHE 72 5.93 +/- 0.92 0.105% * 0.1084% (0.79 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB2 PHE 72 8.57 +/- 1.28 0.013% * 0.1136% (0.83 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB2 PHE 72 10.40 +/- 1.54 0.004% * 0.1058% (0.77 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 PHE 72 11.08 +/- 0.77 0.002% * 0.0514% (0.37 1.00 0.02 0.02) = 0.000% QB MET 11 - HB2 PHE 72 17.53 +/- 1.97 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 PHE 72 17.03 +/- 0.93 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 PHE 72 14.11 +/- 0.72 0.000% * 0.0177% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 824 (5.27, 2.28, 40.30 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 4.6, residual support = 86.6: * O T HA PHE 72 - HB3 PHE 72 2.89 +/- 0.21 100.000% *100.0000% (0.66 10.00 4.60 86.59) = 100.000% kept Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 825 (2.83, 2.28, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.725, support = 4.2, residual support = 86.6: * O T HB2 PHE 72 - HB3 PHE 72 1.75 +/- 0.00 99.537% * 99.8683% (0.72 10.00 4.20 86.59) = 100.000% kept HA ALA 64 - HB3 PHE 72 4.48 +/- 0.51 0.461% * 0.0868% (0.63 1.00 0.02 42.28) = 0.000% HB3 ASN 69 - HB3 PHE 72 11.51 +/- 0.85 0.001% * 0.0449% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 826 (2.28, 2.28, 40.30 ppm): 1 diagonal assignment: * HB3 PHE 72 - HB3 PHE 72 (0.75) kept Peak 827 (5.57, 5.57, 52.40 ppm): 1 diagonal assignment: * HA LEU 73 - HA LEU 73 (1.00) kept Peak 828 (1.70, 5.57, 52.40 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 163.4: * O T HB2 LEU 73 - HA LEU 73 2.67 +/- 0.27 99.972% * 99.4108% (1.00 10.00 5.00 163.44) = 100.000% kept QD LYS+ 99 - HA LEU 73 14.44 +/- 0.40 0.005% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HA LEU 73 15.32 +/- 0.74 0.003% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HA LEU 73 12.93 +/- 0.46 0.009% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 73 17.57 +/- 0.62 0.001% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 73 16.23 +/- 0.57 0.002% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA LEU 73 14.52 +/- 0.86 0.005% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 73 17.28 +/- 0.85 0.002% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LEU 73 19.56 +/- 0.46 0.001% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 73 23.32 +/- 0.45 0.000% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 829 (1.38, 5.57, 52.40 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 163.4: * O T HB3 LEU 73 - HA LEU 73 2.55 +/- 0.37 95.325% * 99.1728% (1.00 10.00 5.00 163.44) = 99.999% kept HB3 LYS+ 74 - HA LEU 73 4.51 +/- 0.31 4.228% * 0.0174% (0.18 1.00 0.02 39.69) = 0.001% HB VAL 42 - HA LEU 73 7.16 +/- 0.50 0.317% * 0.0983% (0.99 1.00 0.02 2.26) = 0.000% HG3 LYS+ 33 - HA LEU 73 10.40 +/- 0.57 0.027% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LEU 73 10.27 +/- 0.61 0.036% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 73 12.26 +/- 1.14 0.011% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 73 14.08 +/- 1.93 0.014% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 73 11.34 +/- 0.62 0.018% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 73 11.92 +/- 0.43 0.013% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 73 14.08 +/- 0.53 0.005% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 73 16.28 +/- 0.44 0.002% * 0.0915% (0.92 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LEU 73 18.90 +/- 0.93 0.001% * 0.0990% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LEU 73 21.78 +/- 0.42 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 73 17.79 +/- 1.45 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LEU 73 19.52 +/- 1.87 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.10 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 = 163.4: * T QD1 LEU 73 - HA LEU 73 3.78 +/- 0.25 97.926% * 98.2281% (1.00 10.00 5.00 163.44) = 99.993% kept T QD1 LEU 63 - HA LEU 73 9.07 +/- 0.39 0.551% * 0.9823% (1.00 10.00 0.02 0.02) = 0.006% QD2 LEU 80 - HA LEU 73 8.48 +/- 0.90 0.898% * 0.0787% (0.80 1.00 0.02 0.02) = 0.001% T QD1 LEU 104 - HA LEU 73 13.59 +/- 0.60 0.049% * 0.5561% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 73 10.39 +/- 0.59 0.256% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 73 10.27 +/- 0.69 0.268% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 73 13.60 +/- 0.61 0.051% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.09 A, kept. Peak 831 (0.78, 5.57, 52.40 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.2, residual support = 163.4: * T QD2 LEU 73 - HA LEU 73 2.54 +/- 0.73 97.008% * 99.4036% (1.00 10.00 6.20 163.44) = 99.999% kept QG1 VAL 43 - HA LEU 73 5.49 +/- 0.39 2.245% * 0.0276% (0.28 1.00 0.02 8.33) = 0.001% QG1 VAL 41 - HA LEU 73 7.09 +/- 0.62 0.625% * 0.0446% (0.45 1.00 0.02 0.94) = 0.000% HG LEU 31 - HA LEU 73 8.78 +/- 0.53 0.111% * 0.0959% (0.97 1.00 0.02 3.23) = 0.000% QD1 ILE 56 - HA LEU 73 13.35 +/- 0.42 0.011% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LEU 73 19.44 +/- 0.64 0.001% * 0.3391% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.23 A, kept. Peak 832 (5.57, 1.70, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 163.4: * O T HA LEU 73 - HB2 LEU 73 2.67 +/- 0.27 100.000% *100.0000% (1.00 10.00 5.00 163.44) = 100.000% kept Distance limit 4.04 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 = 163.4: * O T HB3 LEU 73 - HB2 LEU 73 1.75 +/- 0.00 99.874% * 95.5463% (1.00 10.00 5.00 163.44) = 100.000% kept T HG3 LYS+ 33 - HB2 LEU 73 10.21 +/- 0.68 0.003% * 0.9221% (0.97 10.00 0.02 0.02) = 0.000% HB VAL 42 - HB2 LEU 73 7.50 +/- 0.61 0.019% * 0.0947% (0.99 1.00 0.02 2.26) = 0.000% HB3 LYS+ 74 - HB2 LEU 73 5.73 +/- 0.37 0.089% * 0.0167% (0.18 1.00 0.02 39.69) = 0.000% T HG3 LYS+ 65 - HB2 LEU 73 14.58 +/- 0.97 0.000% * 0.9470% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB2 LEU 73 14.98 +/- 0.82 0.000% * 0.8820% (0.92 10.00 0.02 0.02) = 0.000% QB LEU 98 - HB2 LEU 73 8.93 +/- 0.64 0.006% * 0.0359% (0.38 1.00 0.02 0.02) = 0.000% T HB3 PRO 93 - HB2 LEU 73 13.88 +/- 0.49 0.000% * 0.3586% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 LEU 73 17.40 +/- 1.06 0.000% * 0.9533% (1.00 10.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LEU 73 9.70 +/- 0.93 0.005% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 LEU 73 10.39 +/- 0.39 0.002% * 0.0326% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB2 LEU 73 15.31 +/- 2.25 0.001% * 0.0618% (0.65 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 LEU 73 22.21 +/- 0.50 0.000% * 0.0937% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LEU 73 18.55 +/- 1.39 0.000% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 LEU 73 19.25 +/- 2.07 0.000% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 835 (0.58, 1.70, 46.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 163.4: * O T QD1 LEU 73 - HB2 LEU 73 2.30 +/- 0.28 99.646% * 98.2281% (1.00 10.00 5.00 163.44) = 99.999% kept T QD1 LEU 63 - HB2 LEU 73 9.65 +/- 0.41 0.027% * 0.9823% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 73 7.06 +/- 0.85 0.239% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 73 13.13 +/- 0.71 0.004% * 0.5561% (0.57 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 73 8.32 +/- 0.61 0.071% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 73 11.12 +/- 0.64 0.011% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 73 14.13 +/- 0.48 0.002% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 836 (0.78, 1.70, 46.21 ppm): 6 chemical-shift based assignments, quality = 0.992, support = 6.16, residual support = 161.8: * O T QD2 LEU 73 - HB2 LEU 73 2.72 +/- 0.28 75.948% * 95.3603% (1.00 10.00 6.20 163.44) = 98.948% kept QG1 VAL 43 - HB2 LEU 73 3.75 +/- 0.90 23.152% * 3.3244% (0.28 1.00 2.51 8.33) = 1.052% kept HG LEU 31 - HB2 LEU 73 6.65 +/- 0.44 0.380% * 0.0920% (0.97 1.00 0.02 3.23) = 0.000% QG1 VAL 41 - HB2 LEU 73 6.47 +/- 0.67 0.515% * 0.0428% (0.45 1.00 0.02 0.94) = 0.000% T QD1 ILE 56 - HB2 LEU 73 13.69 +/- 0.44 0.004% * 0.8552% (0.90 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB2 LEU 73 19.15 +/- 0.94 0.001% * 0.3253% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 837 (5.57, 1.38, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 163.4: * O T HA LEU 73 - HB3 LEU 73 2.55 +/- 0.37 100.000% *100.0000% (1.00 10.00 5.00 163.44) = 100.000% kept Distance limit 3.69 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 = 163.4: * O T HB2 LEU 73 - HB3 LEU 73 1.75 +/- 0.00 99.998% * 98.2609% (1.00 10.00 5.00 163.44) = 100.000% kept T QD LYS+ 102 - HB3 LEU 73 15.81 +/- 1.23 0.000% * 0.4040% (0.41 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 73 14.25 +/- 1.42 0.000% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 73 13.99 +/- 0.74 0.000% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HB3 LEU 73 13.36 +/- 0.96 0.001% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 73 23.37 +/- 1.05 0.000% * 0.8812% (0.90 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 73 17.25 +/- 0.98 0.000% * 0.0948% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 LEU 73 13.76 +/- 1.18 0.000% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 73 16.52 +/- 1.04 0.000% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LEU 73 20.21 +/- 0.72 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 839 (1.38, 1.38, 46.21 ppm): 1 diagonal assignment: * HB3 LEU 73 - HB3 LEU 73 (1.00) kept Peak 840 (0.58, 1.38, 46.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.84, residual support = 163.4: * O T QD1 LEU 73 - HB3 LEU 73 2.42 +/- 0.22 99.723% * 97.5376% (1.00 10.00 4.84 163.44) = 99.998% kept T QD2 LEU 80 - HB3 LEU 73 7.47 +/- 0.90 0.156% * 0.7810% (0.80 10.00 0.02 0.02) = 0.001% T QD1 LEU 63 - HB3 LEU 73 9.68 +/- 0.75 0.037% * 0.9754% (1.00 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 73 13.04 +/- 1.05 0.006% * 0.5522% (0.57 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 73 8.70 +/- 0.85 0.058% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 LEU 73 11.08 +/- 0.92 0.017% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 73 14.24 +/- 0.94 0.003% * 0.0815% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 841 (0.78, 1.38, 46.21 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 6.19, residual support = 163.3: * O T QD2 LEU 73 - HB3 LEU 73 3.02 +/- 0.29 76.525% * 99.1570% (1.00 10.00 6.20 163.44) = 99.920% kept T QG1 VAL 43 - HB3 LEU 73 3.93 +/- 0.67 21.634% * 0.2757% (0.28 10.00 0.02 8.33) = 0.079% HG LEU 31 - HB3 LEU 73 6.79 +/- 0.48 0.701% * 0.0957% (0.97 1.00 0.02 3.23) = 0.001% QG1 VAL 41 - HB3 LEU 73 6.25 +/- 0.53 1.130% * 0.0445% (0.45 1.00 0.02 0.94) = 0.001% QD1 ILE 56 - HB3 LEU 73 13.89 +/- 0.93 0.009% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB3 LEU 73 19.15 +/- 1.14 0.001% * 0.3382% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.01 A, kept. Peak 842 (5.57, 0.58, 26.34 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 163.4: * T HA LEU 73 - QD1 LEU 73 3.78 +/- 0.25 99.390% * 98.7705% (1.00 10.00 5.00 163.44) = 99.994% kept T HA LEU 73 - QD1 LEU 63 9.07 +/- 0.39 0.560% * 0.9877% (1.00 10.00 0.02 0.02) = 0.006% T HA LEU 73 - QD1 LEU 104 13.59 +/- 0.60 0.050% * 0.2418% (0.24 10.00 0.02 0.02) = 0.000% Distance limit 4.79 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 = 0.937, support = 4.76, residual support = 152.7: * O T HB2 LEU 73 - QD1 LEU 73 2.30 +/- 0.28 24.752% * 91.4785% (1.00 10.00 5.00 163.44) = 92.561% kept QD LYS+ 99 - QD1 LEU 104 2.01 +/- 0.52 56.640% * 1.7905% (0.23 1.00 1.73 18.76) = 4.146% kept T HB3 LYS+ 99 - QD1 LEU 104 2.37 +/- 0.35 18.304% * 4.4009% (0.05 10.00 1.77 18.76) = 3.293% kept T HB2 LEU 73 - QD1 LEU 63 9.65 +/- 0.41 0.004% * 0.9148% (1.00 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 63 5.76 +/- 0.42 0.094% * 0.0282% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 104 6.77 +/- 0.87 0.149% * 0.0092% (0.10 1.00 0.02 0.19) = 0.000% HB2 LEU 123 - QD1 LEU 63 8.14 +/- 0.32 0.011% * 0.0592% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 63 9.13 +/- 0.51 0.005% * 0.0844% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 63 9.22 +/- 0.44 0.005% * 0.0865% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 104 8.51 +/- 0.58 0.013% * 0.0212% (0.23 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 73 10.83 +/- 0.37 0.002% * 0.0844% (0.92 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 LEU 104 13.13 +/- 0.71 0.001% * 0.2239% (0.24 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 73 11.85 +/- 1.06 0.002% * 0.0865% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 63 10.50 +/- 0.50 0.002% * 0.0555% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 63 9.59 +/- 0.65 0.004% * 0.0204% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 63 12.22 +/- 0.41 0.001% * 0.0883% (0.97 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 63 12.36 +/- 0.73 0.001% * 0.0820% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 73 10.48 +/- 0.74 0.003% * 0.0204% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 104 9.66 +/- 0.84 0.004% * 0.0145% (0.16 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 73 11.91 +/- 0.78 0.001% * 0.0376% (0.41 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 73 12.48 +/- 0.46 0.001% * 0.0282% (0.31 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 73 15.73 +/- 0.56 0.000% * 0.0883% (0.97 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 63 13.45 +/- 0.73 0.000% * 0.0376% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 73 15.40 +/- 0.44 0.000% * 0.0555% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 73 17.26 +/- 0.61 0.000% * 0.0592% (0.65 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 104 13.10 +/- 0.57 0.001% * 0.0069% (0.08 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 73 20.63 +/- 0.56 0.000% * 0.0820% (0.90 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 104 17.58 +/- 0.69 0.000% * 0.0201% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 104 18.23 +/- 0.69 0.000% * 0.0216% (0.24 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 104 18.18 +/- 0.55 0.000% * 0.0136% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 844 (1.38, 0.58, 26.34 ppm): 45 chemical-shift based assignments, quality = 1.0, support = 4.84, residual support = 163.4: * O T HB3 LEU 73 - QD1 LEU 73 2.42 +/- 0.22 91.515% * 96.9771% (1.00 10.00 4.84 163.44) = 99.994% kept HB VAL 42 - QD1 LEU 63 4.35 +/- 0.51 4.043% * 0.0961% (0.99 1.00 0.02 0.02) = 0.004% T HB3 LEU 73 - QD1 LEU 63 9.68 +/- 0.75 0.032% * 0.9698% (1.00 10.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 73 6.41 +/- 0.51 0.295% * 0.0936% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 73 6.67 +/- 0.42 0.237% * 0.0961% (0.99 1.00 0.02 2.26) = 0.000% QB LEU 98 - QD1 LEU 73 6.26 +/- 0.58 0.390% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD1 LEU 104 5.76 +/- 0.55 0.960% * 0.0089% (0.09 1.00 0.02 4.47) = 0.000% HG3 LYS+ 102 - QD1 LEU 104 6.66 +/- 0.83 0.307% * 0.0237% (0.24 1.00 0.02 0.19) = 0.000% HG3 LYS+ 65 - QD1 LEU 63 8.68 +/- 0.64 0.055% * 0.0961% (0.99 1.00 0.02 1.27) = 0.000% HG LEU 98 - QD1 LEU 73 7.28 +/- 0.90 0.195% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 73 6.90 +/- 0.21 0.186% * 0.0170% (0.18 1.00 0.02 39.69) = 0.000% QB ALA 12 - QD1 LEU 73 12.13 +/- 2.06 0.050% * 0.0627% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 9.23 +/- 0.31 0.032% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 104 6.96 +/- 1.63 0.739% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 7.08 +/- 0.85 0.380% * 0.0059% (0.06 1.00 0.02 4.47) = 0.000% HB3 PRO 93 - QD1 LEU 63 8.57 +/- 0.51 0.054% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 7.96 +/- 0.51 0.088% * 0.0219% (0.23 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 104 8.30 +/- 0.79 0.079% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD1 LEU 63 8.97 +/- 0.52 0.043% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 63 10.63 +/- 0.62 0.014% * 0.0951% (0.98 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - QD1 LEU 104 13.04 +/- 1.05 0.005% * 0.2374% (0.24 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 63 8.52 +/- 1.26 0.084% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 63 9.21 +/- 0.75 0.037% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 73 9.59 +/- 0.44 0.027% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 9.48 +/- 0.91 0.037% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 12.57 +/- 0.60 0.005% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 73 13.03 +/- 0.92 0.005% * 0.0968% (1.00 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 63 9.81 +/- 0.53 0.024% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 73 13.37 +/- 0.97 0.004% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 8.64 +/- 0.89 0.053% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 63 14.68 +/- 0.72 0.002% * 0.0968% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 12.34 +/- 0.31 0.006% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 63 14.99 +/- 0.68 0.002% * 0.0936% (0.97 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 13.44 +/- 0.46 0.003% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 63 16.69 +/- 1.21 0.001% * 0.0627% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 104 14.02 +/- 1.23 0.003% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 15.33 +/- 1.27 0.002% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 73 20.13 +/- 0.53 0.000% * 0.0951% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 104 16.16 +/- 0.80 0.001% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 73 16.18 +/- 1.52 0.001% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 104 17.95 +/- 0.51 0.001% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 15.31 +/- 0.62 0.002% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 104 18.07 +/- 1.96 0.001% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 16.00 +/- 0.68 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 104 16.28 +/- 0.68 0.001% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.02 A, kept. Peak 845 (0.58, 0.58, 26.34 ppm): 3 diagonal assignments: * QD1 LEU 73 - QD1 LEU 73 (1.00) kept QD1 LEU 63 - QD1 LEU 63 (1.00) kept QD1 LEU 104 - QD1 LEU 104 (0.14) kept Peak 846 (0.78, 0.58, 26.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 6.2, residual support = 163.4: * O T QD2 LEU 73 - QD1 LEU 73 1.96 +/- 0.05 71.509% * 96.6209% (1.00 10.00 6.20 163.44) = 99.974% kept T QG1 VAL 41 - QD1 LEU 73 3.84 +/- 0.51 1.921% * 0.4332% (0.45 10.00 0.02 0.94) = 0.012% QG1 VAL 43 - QD1 LEU 73 2.77 +/- 0.77 23.044% * 0.0269% (0.28 1.00 0.02 8.33) = 0.009% HG LEU 31 - QD1 LEU 73 3.87 +/- 0.57 2.964% * 0.0932% (0.97 1.00 0.02 3.23) = 0.004% T QD2 LEU 73 - QD1 LEU 63 7.32 +/- 0.85 0.031% * 0.9662% (1.00 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 104 5.76 +/- 0.87 0.237% * 0.0807% (0.08 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 63 5.57 +/- 0.52 0.169% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 8.53 +/- 0.50 0.011% * 0.4332% (0.45 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 104 7.10 +/- 0.70 0.045% * 0.1060% (0.11 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 63 8.78 +/- 0.58 0.011% * 0.3296% (0.34 10.00 0.02 0.02) = 0.000% T QD2 LEU 73 - QD1 LEU 104 9.64 +/- 0.89 0.006% * 0.2365% (0.24 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 7.22 +/- 0.33 0.031% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 8.32 +/- 0.62 0.016% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 73 15.91 +/- 0.52 0.000% * 0.3296% (0.34 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 73 12.83 +/- 0.40 0.001% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 63 13.64 +/- 0.84 0.001% * 0.0932% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 104 12.62 +/- 0.61 0.001% * 0.0212% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 104 13.41 +/- 1.31 0.001% * 0.0228% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 847 (5.57, 0.78, 24.39 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.2, residual support = 163.4: * T HA LEU 73 - QD2 LEU 73 2.54 +/- 0.73 99.999% * 99.6602% (1.00 10.00 6.20 163.44) = 100.000% kept T HA LEU 73 - HG3 LYS+ 121 19.44 +/- 0.64 0.001% * 0.3398% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.15 A, kept. Peak 848 (1.70, 0.78, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.2, residual support = 163.4: * O T HB2 LEU 73 - QD2 LEU 73 2.72 +/- 0.28 99.214% * 98.3218% (1.00 10.00 6.20 163.44) = 99.999% kept T HB2 LEU 123 - HG3 LYS+ 121 8.31 +/- 0.54 0.146% * 0.2169% (0.22 10.00 0.02 2.40) = 0.000% T QG1 ILE 56 - QD2 LEU 73 11.24 +/- 0.98 0.024% * 0.3035% (0.31 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 121 8.21 +/- 0.90 0.232% * 0.0310% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 73 10.15 +/- 0.56 0.046% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 121 9.26 +/- 0.94 0.101% * 0.0317% (0.32 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 73 11.73 +/- 1.43 0.020% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD2 LEU 73 9.94 +/- 1.00 0.061% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 121 13.36 +/- 0.37 0.009% * 0.1035% (0.11 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 121 9.47 +/- 0.97 0.094% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 12.46 +/- 0.88 0.012% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 121 19.15 +/- 0.94 0.001% * 0.3353% (0.34 10.00 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 73 15.26 +/- 1.29 0.004% * 0.0949% (0.97 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 12.37 +/- 1.16 0.023% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 14.45 +/- 1.02 0.005% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 15.44 +/- 0.91 0.003% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG3 LYS+ 121 15.88 +/- 1.13 0.003% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 73 19.50 +/- 1.39 0.001% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 121 19.74 +/- 0.94 0.001% * 0.0324% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 19.49 +/- 0.59 0.001% * 0.0203% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.74 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 = 0.869, support = 6.13, residual support = 183.2: * O T HB3 LEU 73 - QD2 LEU 73 3.02 +/- 0.29 24.688% * 87.7450% (1.00 10.00 6.20 163.44) = 86.247% kept O T HD3 LYS+ 121 - HG3 LYS+ 121 2.47 +/- 0.27 71.673% * 4.6167% (0.05 10.00 5.98 320.43) = 13.174% kept HB VAL 42 - QD2 LEU 73 4.84 +/- 0.89 2.291% * 6.3273% (0.99 1.00 1.46 2.26) = 0.577% HG3 LYS+ 33 - QD2 LEU 73 7.21 +/- 0.82 0.151% * 0.0847% (0.97 1.00 0.02 0.02) = 0.001% QB LEU 98 - QD2 LEU 73 6.56 +/- 1.00 0.367% * 0.0329% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD2 LEU 73 5.98 +/- 0.32 0.412% * 0.0154% (0.18 1.00 0.02 39.69) = 0.000% HG LEU 98 - QD2 LEU 73 7.55 +/- 1.38 0.254% * 0.0219% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 121 8.81 +/- 0.67 0.046% * 0.0276% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 73 11.85 +/- 2.01 0.021% * 0.0568% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 73 11.22 +/- 0.80 0.009% * 0.0870% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 73 12.26 +/- 1.31 0.007% * 0.0810% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 73 10.28 +/- 0.72 0.017% * 0.0299% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 73 13.51 +/- 1.15 0.003% * 0.0876% (1.00 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - QD2 LEU 73 15.01 +/- 1.69 0.002% * 0.1354% (0.15 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 73 12.46 +/- 1.07 0.006% * 0.0329% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 42 - HG3 LYS+ 121 12.46 +/- 0.71 0.005% * 0.0297% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 121 9.66 +/- 0.71 0.027% * 0.0052% (0.06 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - HG3 LYS+ 121 19.15 +/- 1.14 0.000% * 0.2992% (0.34 10.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 121 13.48 +/- 1.32 0.003% * 0.0299% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 121 11.45 +/- 0.71 0.008% * 0.0112% (0.13 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 73 13.89 +/- 1.36 0.003% * 0.0154% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 121 12.30 +/- 1.13 0.006% * 0.0075% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 73 18.58 +/- 1.14 0.000% * 0.0860% (0.98 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG3 LYS+ 121 16.57 +/- 0.65 0.001% * 0.0293% (0.33 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 121 19.78 +/- 0.69 0.000% * 0.0297% (0.34 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 121 17.30 +/- 0.67 0.001% * 0.0112% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 121 22.73 +/- 1.32 0.000% * 0.0289% (0.33 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 121 19.25 +/- 0.53 0.000% * 0.0102% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 121 25.62 +/- 2.11 0.000% * 0.0194% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG3 LYS+ 121 21.47 +/- 0.69 0.000% * 0.0052% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 850 (0.58, 0.78, 24.39 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.2, residual support = 163.4: * O T QD1 LEU 73 - QD2 LEU 73 1.96 +/- 0.05 99.542% * 97.3141% (1.00 10.00 6.20 163.44) = 99.999% kept T QD1 LEU 104 - HG3 LYS+ 121 5.76 +/- 0.87 0.282% * 0.1879% (0.19 10.00 0.02 0.02) = 0.001% T QD1 LEU 63 - QD2 LEU 73 7.32 +/- 0.85 0.048% * 0.9731% (1.00 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QD2 LEU 73 9.64 +/- 0.89 0.011% * 0.5509% (0.57 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - HG3 LYS+ 121 8.78 +/- 0.58 0.014% * 0.3318% (0.34 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 73 7.71 +/- 0.72 0.033% * 0.0779% (0.80 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 73 8.20 +/- 0.92 0.024% * 0.0551% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG3 LYS+ 121 8.26 +/- 0.69 0.021% * 0.0188% (0.19 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 73 8.52 +/- 0.52 0.016% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 73 11.48 +/- 0.95 0.003% * 0.0813% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HG3 LYS+ 121 10.16 +/- 0.72 0.006% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG3 LYS+ 121 15.91 +/- 0.52 0.000% * 0.3318% (0.34 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 LYS+ 121 21.13 +/- 0.80 0.000% * 0.0266% (0.27 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 121 20.36 +/- 0.77 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 0 structures by 0.00 A, kept. Peak 851 (0.78, 0.78, 24.39 ppm): 2 diagonal assignments: * QD2 LEU 73 - QD2 LEU 73 (1.00) kept HG3 LYS+ 121 - HG3 LYS+ 121 (0.12) kept Peak 852 (4.94, 4.94, 55.14 ppm): 1 diagonal assignment: * HA LYS+ 74 - HA LYS+ 74 (0.64) kept Peak 853 (1.48, 4.94, 55.14 ppm): 10 chemical-shift based assignments, quality = 0.641, support = 6.31, residual support = 178.2: * O T HB2 LYS+ 74 - HA LYS+ 74 2.60 +/- 0.14 99.805% * 99.4757% (0.64 10.00 6.31 178.18) = 100.000% kept QG2 THR 26 - HA LYS+ 74 7.73 +/- 0.34 0.157% * 0.0654% (0.42 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LYS+ 74 12.61 +/- 1.25 0.011% * 0.0557% (0.36 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 74 14.73 +/- 0.54 0.003% * 0.1114% (0.72 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 74 15.32 +/- 0.88 0.003% * 0.0853% (0.55 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 74 13.12 +/- 1.16 0.007% * 0.0218% (0.14 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 74 13.02 +/- 0.43 0.007% * 0.0218% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 74 16.83 +/- 0.30 0.001% * 0.0853% (0.55 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 74 14.29 +/- 0.95 0.004% * 0.0310% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LYS+ 74 18.05 +/- 1.13 0.001% * 0.0466% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.03 A, kept. Peak 854 (1.24, 4.94, 55.14 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 6.28, residual support = 178.2: * O T HG2 LYS+ 74 - HA LYS+ 74 2.40 +/- 0.27 99.818% * 99.1206% (0.80 10.00 6.28 178.18) = 100.000% kept HG13 ILE 19 - HA LYS+ 74 8.78 +/- 0.27 0.052% * 0.0915% (0.74 1.00 0.02 8.58) = 0.000% QG2 ILE 56 - HA LYS+ 74 7.98 +/- 0.39 0.091% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 74 11.07 +/- 1.18 0.014% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 74 11.03 +/- 0.38 0.013% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 74 12.92 +/- 0.34 0.005% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA LYS+ 74 13.06 +/- 0.38 0.005% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HA LYS+ 74 18.11 +/- 0.38 0.001% * 0.3720% (0.30 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 74 17.26 +/- 0.89 0.001% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA LYS+ 74 20.23 +/- 0.66 0.000% * 0.0338% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 855 (0.98, 4.94, 55.14 ppm): 8 chemical-shift based assignments, quality = 0.789, support = 5.56, residual support = 174.9: * O T HG3 LYS+ 74 - HA LYS+ 74 3.57 +/- 0.13 77.743% * 92.2586% (0.80 10.00 5.57 178.18) = 97.836% kept HB VAL 75 - HA LYS+ 74 4.60 +/- 0.62 21.629% * 7.3329% (0.25 1.00 5.15 27.86) = 2.163% kept QD2 LEU 71 - HA LYS+ 74 9.47 +/- 0.49 0.242% * 0.0634% (0.55 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA LYS+ 74 10.51 +/- 1.04 0.156% * 0.0852% (0.74 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA LYS+ 74 10.87 +/- 0.55 0.102% * 0.0827% (0.72 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA LYS+ 74 11.73 +/- 0.48 0.065% * 0.0522% (0.45 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA LYS+ 74 13.14 +/- 0.28 0.032% * 0.0904% (0.78 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA LYS+ 74 13.20 +/- 0.46 0.032% * 0.0346% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 1 structures by 0.46 A, kept. Peak 856 (1.64, 4.94, 55.14 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 5.57, residual support = 178.2: * T HD2 LYS+ 74 - HA LYS+ 74 2.97 +/- 0.54 99.618% * 99.2156% (0.80 10.00 5.57 178.18) = 100.000% kept QB ALA 57 - HA LYS+ 74 8.83 +/- 0.66 0.223% * 0.0861% (0.69 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 74 10.05 +/- 0.41 0.107% * 0.0483% (0.39 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA LYS+ 74 12.72 +/- 1.11 0.025% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA LYS+ 74 13.26 +/- 0.91 0.019% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 74 19.31 +/- 0.34 0.002% * 0.3384% (0.27 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 74 17.56 +/- 0.45 0.003% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LYS+ 74 20.46 +/- 0.35 0.001% * 0.0829% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 74 20.22 +/- 0.58 0.001% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 2 structures by 0.25 A, kept. Peak 857 (2.80, 4.94, 55.14 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 4.93, residual support = 178.2: * T QE LYS+ 74 - HA LYS+ 74 2.95 +/- 0.26 98.598% * 99.7560% (0.80 10.00 4.93 178.18) = 99.999% kept HB2 PHE 72 - HA LYS+ 74 6.46 +/- 0.65 1.271% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% QB CYS 50 - HA LYS+ 74 9.62 +/- 0.58 0.103% * 0.0995% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 74 11.87 +/- 0.53 0.027% * 0.0374% (0.30 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HA LYS+ 74 17.97 +/- 0.45 0.002% * 0.0762% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 1 structures by 0.23 A, kept. Peak 858 (4.94, 1.48, 36.69 ppm): 3 chemical-shift based assignments, quality = 0.641, support = 6.31, residual support = 178.2: * O T HA LYS+ 74 - HB2 LYS+ 74 2.60 +/- 0.14 99.985% * 99.8966% (0.64 10.00 6.31 178.18) = 100.000% kept HA THR 94 - HB2 LYS+ 74 12.10 +/- 0.38 0.010% * 0.0757% (0.49 1.00 0.02 0.02) = 0.000% HA MET 92 - HB2 LYS+ 74 14.32 +/- 0.86 0.005% * 0.0278% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 859 (1.48, 1.48, 36.69 ppm): 1 diagonal assignment: * HB2 LYS+ 74 - HB2 LYS+ 74 (0.64) kept Peak 860 (1.24, 1.48, 36.69 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.85, residual support = 178.2: * O T HG2 LYS+ 74 - HB2 LYS+ 74 2.97 +/- 0.05 99.334% * 99.1206% (0.80 10.00 5.85 178.18) = 100.000% kept HG13 ILE 19 - HB2 LYS+ 74 7.75 +/- 0.77 0.378% * 0.0915% (0.74 1.00 0.02 8.58) = 0.000% HG LEU 71 - HB2 LYS+ 74 11.00 +/- 1.13 0.049% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 74 8.47 +/- 0.45 0.201% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HB2 LYS+ 74 13.36 +/- 0.83 0.013% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 74 13.39 +/- 0.44 0.012% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB2 LYS+ 74 19.25 +/- 0.47 0.001% * 0.3720% (0.30 10.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 74 14.34 +/- 0.55 0.008% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 74 18.43 +/- 0.98 0.002% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB2 LYS+ 74 21.25 +/- 0.89 0.001% * 0.0338% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.08 A, kept. Peak 861 (0.98, 1.48, 36.69 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 178.2: * O T HG3 LYS+ 74 - HB2 LYS+ 74 2.74 +/- 0.12 99.170% * 97.9320% (0.80 10.00 5.27 178.18) = 99.999% kept T QD1 LEU 67 - HB2 LYS+ 74 10.40 +/- 1.90 0.076% * 0.9040% (0.74 10.00 0.02 0.02) = 0.001% HB VAL 75 - HB2 LYS+ 74 6.60 +/- 0.62 0.623% * 0.0302% (0.25 1.00 0.02 27.86) = 0.000% T QD2 LEU 40 - HB2 LYS+ 74 11.89 +/- 0.69 0.017% * 0.8783% (0.72 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 LYS+ 74 9.11 +/- 0.85 0.095% * 0.0673% (0.55 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LYS+ 74 13.64 +/- 0.64 0.007% * 0.0554% (0.45 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LYS+ 74 14.91 +/- 0.47 0.004% * 0.0960% (0.78 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 74 13.42 +/- 0.83 0.008% * 0.0368% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 862 (1.64, 1.48, 36.69 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 178.2: * O T HD2 LYS+ 74 - HB2 LYS+ 74 2.28 +/- 0.45 99.850% * 97.4681% (0.80 10.00 5.27 178.18) = 100.000% kept QB ALA 57 - HB2 LYS+ 74 8.15 +/- 0.64 0.118% * 0.0845% (0.69 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 74 11.26 +/- 1.21 0.016% * 0.5518% (0.45 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 74 12.00 +/- 0.67 0.010% * 0.0474% (0.39 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HB2 LYS+ 74 18.69 +/- 0.79 0.001% * 0.5912% (0.49 10.00 0.02 0.02) = 0.000% QD LYS+ 33 - HB2 LYS+ 74 13.24 +/- 1.19 0.004% * 0.0552% (0.45 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 LYS+ 74 21.69 +/- 0.47 0.000% * 0.8141% (0.67 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 74 20.31 +/- 0.54 0.000% * 0.3325% (0.27 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 74 20.47 +/- 0.84 0.000% * 0.0552% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 863 (2.80, 1.48, 36.69 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 4.62, residual support = 178.2: * T QE LYS+ 74 - HB2 LYS+ 74 3.06 +/- 0.64 96.130% * 99.7560% (0.80 10.00 4.62 178.18) = 99.999% kept HB2 PHE 72 - HB2 LYS+ 74 6.12 +/- 0.91 3.643% * 0.0308% (0.25 1.00 0.02 0.02) = 0.001% QB CYS 50 - HB2 LYS+ 74 9.32 +/- 0.78 0.188% * 0.0995% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 74 12.21 +/- 0.88 0.036% * 0.0374% (0.30 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 LYS+ 74 17.73 +/- 1.02 0.004% * 0.0762% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 864 (4.94, 1.24, 25.23 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 6.28, residual support = 178.2: * O T HA LYS+ 74 - HG2 LYS+ 74 2.40 +/- 0.27 99.919% * 99.7790% (0.80 10.00 6.28 178.18) = 100.000% kept HA THR 94 - HG2 LYS+ 74 10.53 +/- 0.39 0.016% * 0.0756% (0.61 1.00 0.02 0.02) = 0.000% HA THR 94 - HG3 LYS+ 111 9.01 +/- 0.54 0.041% * 0.0081% (0.06 1.00 0.02 0.02) = 0.000% HA MET 92 - HG2 LYS+ 74 12.34 +/- 0.71 0.007% * 0.0277% (0.22 1.00 0.02 0.02) = 0.000% T HA LYS+ 74 - HG3 LYS+ 111 18.11 +/- 0.38 0.001% * 0.1066% (0.09 10.00 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 111 10.50 +/- 0.98 0.017% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 865 (1.48, 1.24, 25.23 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 5.85, residual support = 178.2: * O T HB2 LYS+ 74 - HG2 LYS+ 74 2.97 +/- 0.05 98.805% * 99.3145% (0.80 10.00 5.85 178.18) = 100.000% kept QG2 THR 26 - HG2 LYS+ 74 8.48 +/- 0.55 0.201% * 0.0653% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 111 7.75 +/- 1.01 0.537% * 0.0091% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 74 12.31 +/- 1.82 0.032% * 0.0556% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 111 7.82 +/- 0.51 0.339% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG2 LYS+ 74 15.09 +/- 1.31 0.007% * 0.0852% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 74 16.46 +/- 1.19 0.004% * 0.1112% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG2 LYS+ 74 12.95 +/- 0.90 0.017% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG2 LYS+ 74 17.23 +/- 0.98 0.003% * 0.0852% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG2 LYS+ 74 15.12 +/- 1.18 0.007% * 0.0309% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 111 12.38 +/- 0.75 0.022% * 0.0091% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG2 LYS+ 74 14.82 +/- 1.49 0.008% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG3 LYS+ 111 19.25 +/- 0.47 0.001% * 0.1061% (0.09 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG2 LYS+ 74 18.97 +/- 1.40 0.002% * 0.0465% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 111 14.11 +/- 1.54 0.012% * 0.0050% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 111 22.65 +/- 0.50 0.001% * 0.0119% (0.10 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 111 21.06 +/- 0.87 0.001% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 111 22.46 +/- 0.42 0.001% * 0.0070% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 111 21.81 +/- 1.41 0.001% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 111 20.93 +/- 0.45 0.001% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.20 A, kept. Peak 866 (1.24, 1.24, 25.23 ppm): 2 diagonal assignments: * HG2 LYS+ 74 - HG2 LYS+ 74 (1.00) kept HG3 LYS+ 111 - HG3 LYS+ 111 (0.04) kept Peak 867 (0.98, 1.24, 25.23 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 178.2: * O T HG3 LYS+ 74 - HG2 LYS+ 74 1.75 +/- 0.00 99.847% * 99.3075% (1.00 10.00 4.54 178.18) = 100.000% kept HB VAL 75 - HG2 LYS+ 74 5.53 +/- 0.84 0.145% * 0.0307% (0.31 1.00 0.02 27.86) = 0.000% QD2 LEU 71 - HG2 LYS+ 74 10.62 +/- 0.86 0.002% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HG2 LYS+ 74 11.26 +/- 1.09 0.002% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG2 LYS+ 74 12.32 +/- 1.12 0.001% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG2 LYS+ 74 13.16 +/- 0.54 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG2 LYS+ 74 14.44 +/- 0.56 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 LYS+ 74 13.45 +/- 1.02 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG3 LYS+ 111 18.62 +/- 0.65 0.000% * 0.1061% (0.11 10.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 LYS+ 111 11.69 +/- 0.72 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG3 LYS+ 111 13.89 +/- 0.44 0.000% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% T QD2 LEU 71 - HG3 LYS+ 111 21.93 +/- 0.47 0.000% * 0.0729% (0.07 10.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG3 LYS+ 111 14.99 +/- 0.62 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HG3 LYS+ 111 16.98 +/- 1.38 0.000% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG3 LYS+ 111 16.68 +/- 0.44 0.000% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG3 LYS+ 111 18.62 +/- 0.53 0.000% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.56 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 = 0.945, support = 4.59, residual support = 186.4: * O T HD2 LYS+ 74 - HG2 LYS+ 74 2.78 +/- 0.20 58.027% * 89.4618% (1.00 10.00 4.54 178.18) = 93.966% kept O T HD3 LYS+ 111 - HG3 LYS+ 111 2.95 +/- 0.04 41.742% * 7.9861% (0.09 10.00 5.40 314.89) = 6.034% kept QB ALA 57 - HG2 LYS+ 74 7.58 +/- 0.79 0.184% * 0.0776% (0.87 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 12.39 +/- 1.45 0.009% * 0.5065% (0.57 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 14.71 +/- 0.91 0.003% * 0.5065% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 11.04 +/- 0.69 0.017% * 0.0435% (0.49 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 20.28 +/- 0.61 0.000% * 0.7472% (0.84 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 17.33 +/- 0.79 0.001% * 0.0956% (0.11 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 21.13 +/- 0.77 0.000% * 0.3052% (0.34 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 111 11.77 +/- 0.44 0.011% * 0.0083% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 18.48 +/- 1.10 0.001% * 0.0543% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.18 +/- 0.75 0.000% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 14.36 +/- 0.92 0.003% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 20.87 +/- 1.49 0.000% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 27.65 +/- 1.06 0.000% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 19.12 +/- 1.24 0.001% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 28.20 +/- 0.74 0.000% * 0.0326% (0.04 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.59 +/- 0.85 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 869 (2.80, 1.24, 25.23 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 178.2: * O T QE LYS+ 74 - HG2 LYS+ 74 2.48 +/- 0.63 98.482% * 99.6238% (1.00 10.00 4.54 178.18) = 99.999% kept HB2 PHE 72 - HG2 LYS+ 74 7.51 +/- 1.39 1.251% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% QB CYS 50 - HG2 LYS+ 74 8.00 +/- 0.77 0.211% * 0.0994% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG2 LYS+ 74 10.72 +/- 1.39 0.040% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% T QE LYS+ 74 - HG3 LYS+ 111 14.38 +/- 0.69 0.005% * 0.1065% (0.11 10.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG2 LYS+ 74 19.23 +/- 1.18 0.001% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% QB CYS 50 - HG3 LYS+ 111 13.82 +/- 0.66 0.008% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HG3 LYS+ 111 20.04 +/- 0.88 0.001% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 111 21.03 +/- 0.94 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 111 27.74 +/- 0.93 0.000% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 870 (4.94, 0.98, 25.23 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.57, residual support = 178.2: * O T HA LYS+ 74 - HG3 LYS+ 74 3.57 +/- 0.13 99.880% * 99.8966% (0.80 10.00 5.57 178.18) = 100.000% kept HA THR 94 - HG3 LYS+ 74 11.84 +/- 0.42 0.078% * 0.0757% (0.61 1.00 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 74 13.19 +/- 0.71 0.043% * 0.0278% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 871 (1.48, 0.98, 25.23 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 178.2: * O T HB2 LYS+ 74 - HG3 LYS+ 74 2.74 +/- 0.12 99.828% * 98.5261% (0.80 10.00 5.27 178.18) = 100.000% kept QG2 THR 26 - HG3 LYS+ 74 8.63 +/- 0.59 0.122% * 0.0647% (0.53 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HG3 LYS+ 74 15.59 +/- 1.28 0.003% * 0.8452% (0.69 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 74 11.57 +/- 1.84 0.028% * 0.0552% (0.45 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HG3 LYS+ 74 15.68 +/- 1.38 0.003% * 0.2155% (0.18 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 74 17.26 +/- 1.01 0.002% * 0.1103% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 74 13.63 +/- 0.89 0.007% * 0.0215% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 74 15.19 +/- 1.23 0.004% * 0.0307% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 74 17.70 +/- 0.89 0.001% * 0.0845% (0.69 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 74 19.90 +/- 1.34 0.001% * 0.0462% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 872 (1.24, 0.98, 25.23 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 178.2: * O T HG2 LYS+ 74 - HG3 LYS+ 74 1.75 +/- 0.00 99.976% * 99.1206% (1.00 10.00 4.54 178.18) = 100.000% kept HG13 ILE 19 - HG3 LYS+ 74 9.32 +/- 0.56 0.005% * 0.0915% (0.92 1.00 0.02 8.58) = 0.000% QG2 ILE 56 - HG3 LYS+ 74 7.73 +/- 0.69 0.017% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG3 LYS+ 74 12.91 +/- 1.46 0.001% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG3 LYS+ 74 13.65 +/- 0.51 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 LYS+ 74 18.62 +/- 0.65 0.000% * 0.3720% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 74 13.44 +/- 0.42 0.001% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG3 LYS+ 74 14.88 +/- 0.71 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 LYS+ 74 20.04 +/- 1.36 0.000% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG3 LYS+ 74 23.10 +/- 0.68 0.000% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 873 (0.98, 0.98, 25.23 ppm): 1 diagonal assignment: * HG3 LYS+ 74 - HG3 LYS+ 74 (1.00) kept Peak 874 (1.64, 0.98, 25.23 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 178.2: * O T HD2 LYS+ 74 - HG3 LYS+ 74 2.92 +/- 0.08 99.204% * 99.2156% (1.00 10.00 4.00 178.18) = 99.999% kept QB ALA 57 - HG3 LYS+ 74 7.12 +/- 0.91 0.732% * 0.0861% (0.87 1.00 0.02 0.02) = 0.001% QD LYS+ 65 - HG3 LYS+ 74 11.60 +/- 1.53 0.036% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 74 12.33 +/- 0.65 0.018% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HG3 LYS+ 74 14.90 +/- 0.90 0.006% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 74 21.94 +/- 0.60 0.001% * 0.3384% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 74 19.40 +/- 1.03 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 74 21.17 +/- 0.67 0.001% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 74 21.24 +/- 1.37 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 875 (2.80, 0.98, 25.23 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 178.2: * O T QE LYS+ 74 - HG3 LYS+ 74 3.00 +/- 0.30 98.737% * 99.7560% (1.00 10.00 4.00 178.18) = 99.999% kept QB CYS 50 - HG3 LYS+ 74 7.72 +/- 0.82 0.448% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HG3 LYS+ 74 7.68 +/- 1.14 0.752% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 74 10.91 +/- 1.30 0.061% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 74 19.33 +/- 1.03 0.002% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 876 (4.94, 1.64, 30.09 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.57, residual support = 178.2: * T HA LYS+ 74 - HD2 LYS+ 74 2.97 +/- 0.54 99.915% * 99.6012% (0.80 10.00 5.57 178.18) = 100.000% kept HA THR 94 - HD2 LYS+ 74 10.47 +/- 1.03 0.059% * 0.0754% (0.61 1.00 0.02 0.02) = 0.000% HA MET 92 - HD2 LYS+ 74 12.68 +/- 1.24 0.024% * 0.0277% (0.22 1.00 0.02 0.02) = 0.000% T HA LYS+ 74 - QD LYS+ 38 19.31 +/- 0.34 0.002% * 0.2184% (0.18 10.00 0.02 0.02) = 0.000% HA THR 94 - QD LYS+ 38 22.24 +/- 0.64 0.001% * 0.0165% (0.13 1.00 0.02 0.02) = 0.000% T HA MET 92 - QD LYS+ 38 27.93 +/- 0.94 0.000% * 0.0607% (0.05 10.00 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 877 (1.48, 1.64, 30.09 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 178.2: * O T HB2 LYS+ 74 - HD2 LYS+ 74 2.28 +/- 0.45 99.871% * 98.0482% (0.80 10.00 5.27 178.18) = 100.000% kept T HG2 LYS+ 65 - HD2 LYS+ 74 10.97 +/- 1.45 0.012% * 0.5490% (0.45 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HD2 LYS+ 74 9.33 +/- 0.45 0.039% * 0.0644% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 38 9.71 +/- 0.40 0.033% * 0.0241% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 115 - HD2 LYS+ 74 14.06 +/- 1.08 0.004% * 0.0841% (0.69 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HD2 LYS+ 74 18.10 +/- 1.04 0.001% * 0.4596% (0.38 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 LYS+ 74 12.05 +/- 0.78 0.010% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD2 LYS+ 74 15.83 +/- 0.98 0.002% * 0.1098% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 120 - HD2 LYS+ 74 16.28 +/- 0.73 0.001% * 0.0841% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - HD2 LYS+ 74 13.93 +/- 1.63 0.003% * 0.0305% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 38 10.87 +/- 0.54 0.016% * 0.0047% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 40 - HD2 LYS+ 74 14.20 +/- 1.31 0.003% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD LYS+ 38 20.31 +/- 0.54 0.000% * 0.2150% (0.18 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 18.83 +/- 1.54 0.001% * 0.1008% (0.08 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 22.38 +/- 0.88 0.000% * 0.1204% (0.10 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 38 15.64 +/- 0.25 0.002% * 0.0141% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 38 18.50 +/- 0.52 0.001% * 0.0184% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 38 16.47 +/- 0.95 0.002% * 0.0067% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 38 25.08 +/- 0.68 0.000% * 0.0184% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 38 23.29 +/- 0.65 0.000% * 0.0047% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 3 structures by 0.16 A, kept. Peak 878 (1.24, 1.64, 30.09 ppm): 20 chemical-shift based assignments, quality = 0.856, support = 4.68, residual support = 183.0: * O T HG2 LYS+ 74 - HD2 LYS+ 74 2.78 +/- 0.20 28.834% * 90.7641% (1.00 10.00 4.54 178.18) = 84.471% kept O T HG3 LYS+ 38 - QD LYS+ 38 2.36 +/- 0.15 70.861% * 6.7893% (0.07 10.00 5.45 208.94) = 15.528% kept T HG3 LYS+ 99 - QD LYS+ 38 7.99 +/- 0.70 0.052% * 0.1986% (0.22 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 74 6.84 +/- 0.65 0.134% * 0.0180% (0.20 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 9.63 +/- 0.91 0.020% * 0.0838% (0.92 1.00 0.02 8.58) = 0.000% QG2 THR 39 - QD LYS+ 38 7.37 +/- 0.22 0.081% * 0.0121% (0.13 1.00 0.02 16.20) = 0.000% HG LEU 71 - HD2 LYS+ 74 12.36 +/- 1.32 0.005% * 0.0906% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 18.61 +/- 0.88 0.000% * 0.9056% (1.00 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HD2 LYS+ 74 17.33 +/- 0.79 0.000% * 0.3406% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 74 12.60 +/- 1.14 0.003% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 13.23 +/- 1.01 0.002% * 0.0551% (0.61 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 14.00 +/- 0.78 0.002% * 0.0551% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 12.36 +/- 0.86 0.004% * 0.0199% (0.22 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 22.18 +/- 0.84 0.000% * 0.3096% (0.34 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 21.13 +/- 0.77 0.000% * 0.1990% (0.22 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 17.19 +/- 0.90 0.001% * 0.0184% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 28.20 +/- 0.74 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 20.71 +/- 0.74 0.000% * 0.0089% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 23.16 +/- 0.88 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 20.56 +/- 0.52 0.000% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 879 (0.98, 1.64, 30.09 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 178.2: * O T HG3 LYS+ 74 - HD2 LYS+ 74 2.92 +/- 0.08 98.292% * 99.2094% (1.00 10.00 4.00 178.18) = 99.999% kept HB VAL 75 - HD2 LYS+ 74 6.74 +/- 1.00 1.295% * 0.0306% (0.31 1.00 0.02 27.86) = 0.000% QD1 LEU 67 - HD2 LYS+ 74 10.33 +/- 1.58 0.085% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HD2 LYS+ 74 10.26 +/- 0.90 0.060% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD LYS+ 38 9.08 +/- 0.45 0.115% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HD2 LYS+ 74 11.85 +/- 0.69 0.024% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HD2 LYS+ 74 14.35 +/- 0.69 0.008% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HD2 LYS+ 74 13.30 +/- 0.76 0.012% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HD2 LYS+ 74 12.41 +/- 0.87 0.018% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - QD LYS+ 38 11.22 +/- 0.50 0.031% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD LYS+ 38 12.32 +/- 0.64 0.019% * 0.0213% (0.21 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD LYS+ 38 11.73 +/- 0.80 0.026% * 0.0123% (0.12 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QD LYS+ 38 13.36 +/- 0.70 0.011% * 0.0201% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - QD LYS+ 38 21.94 +/- 0.60 0.001% * 0.2176% (0.22 10.00 0.02 0.02) = 0.000% QG2 ILE 119 - QD LYS+ 38 17.79 +/- 0.45 0.002% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HB VAL 75 - QD LYS+ 38 19.88 +/- 0.62 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 880 (1.64, 1.64, 30.09 ppm): 2 diagonal assignments: * HD2 LYS+ 74 - HD2 LYS+ 74 (1.00) kept QD LYS+ 38 - QD LYS+ 38 (0.07) kept Peak 881 (2.80, 1.64, 30.09 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 178.2: * O T QE LYS+ 74 - HD2 LYS+ 74 2.26 +/- 0.08 99.692% * 99.4851% (1.00 10.00 4.00 178.18) = 100.000% kept HB2 PHE 72 - HD2 LYS+ 74 6.68 +/- 1.02 0.242% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% QB CYS 50 - HD2 LYS+ 74 8.13 +/- 0.75 0.056% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 74 11.96 +/- 1.10 0.006% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% T QE LYS+ 74 - QD LYS+ 38 19.17 +/- 0.55 0.000% * 0.2182% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 69 - QD LYS+ 38 13.04 +/- 0.93 0.003% * 0.0167% (0.17 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HD2 LYS+ 74 18.32 +/- 1.14 0.000% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - QD LYS+ 38 16.65 +/- 0.27 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% QB CYS 50 - QD LYS+ 38 25.53 +/- 0.61 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 38 28.28 +/- 0.62 0.000% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 882 (4.94, 2.80, 41.81 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.93, residual support = 178.2: * T HA LYS+ 74 - QE LYS+ 74 2.95 +/- 0.26 99.713% * 99.8966% (0.80 10.00 4.93 178.18) = 100.000% kept HA THR 94 - QE LYS+ 74 8.32 +/- 0.74 0.213% * 0.0757% (0.61 1.00 0.02 0.02) = 0.000% HA MET 92 - QE LYS+ 74 10.07 +/- 0.89 0.074% * 0.0278% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 883 (1.48, 2.80, 41.81 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 4.62, residual support = 178.2: * T HB2 LYS+ 74 - QE LYS+ 74 3.06 +/- 0.64 99.290% * 99.4757% (0.80 10.00 4.62 178.18) = 100.000% kept QG2 THR 26 - QE LYS+ 74 8.85 +/- 0.47 0.236% * 0.0654% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QE LYS+ 74 10.41 +/- 1.31 0.151% * 0.0557% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 74 11.88 +/- 0.83 0.055% * 0.0853% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 74 10.03 +/- 0.87 0.159% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 74 14.48 +/- 0.97 0.016% * 0.1114% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 74 14.29 +/- 0.86 0.017% * 0.0853% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 74 13.04 +/- 1.63 0.034% * 0.0310% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 74 12.94 +/- 1.18 0.033% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 74 15.80 +/- 1.39 0.010% * 0.0466% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.26 A, kept. Peak 884 (1.24, 2.80, 41.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 178.2: * O T HG2 LYS+ 74 - QE LYS+ 74 2.48 +/- 0.63 97.943% * 99.1206% (1.00 10.00 4.54 178.18) = 99.999% kept QG2 ILE 56 - QE LYS+ 74 5.27 +/- 0.43 1.875% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 74 9.74 +/- 0.58 0.083% * 0.0915% (0.92 1.00 0.02 8.58) = 0.000% HG LEU 71 - QE LYS+ 74 11.93 +/- 0.96 0.022% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QE LYS+ 74 14.38 +/- 0.69 0.005% * 0.3720% (0.38 10.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 74 10.76 +/- 0.85 0.029% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QE LYS+ 74 10.40 +/- 0.83 0.030% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 74 13.06 +/- 0.65 0.010% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 74 16.85 +/- 0.90 0.002% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QE LYS+ 74 20.32 +/- 0.92 0.001% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.02 A, kept. Peak 885 (0.98, 2.80, 41.81 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 3.99, residual support = 177.8: * O T HG3 LYS+ 74 - QE LYS+ 74 3.00 +/- 0.30 95.991% * 93.7848% (1.00 10.00 4.00 178.18) = 99.768% kept HB VAL 75 - QE LYS+ 74 5.65 +/- 0.94 3.612% * 5.7999% (0.31 1.00 4.01 27.86) = 0.232% QD1 LEU 67 - QE LYS+ 74 9.67 +/- 1.36 0.137% * 0.0866% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - QE LYS+ 74 10.00 +/- 0.76 0.086% * 0.0644% (0.69 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QE LYS+ 74 10.71 +/- 0.75 0.058% * 0.0841% (0.90 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QE LYS+ 74 12.44 +/- 0.71 0.024% * 0.0919% (0.98 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QE LYS+ 74 11.53 +/- 0.77 0.039% * 0.0531% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - QE LYS+ 74 10.92 +/- 0.95 0.053% * 0.0352% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 4.0, residual support = 178.2: * O T HD2 LYS+ 74 - QE LYS+ 74 2.26 +/- 0.08 99.466% * 99.2156% (1.00 10.00 4.00 178.18) = 100.000% kept QB ALA 57 - QE LYS+ 74 5.69 +/- 0.54 0.503% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QE LYS+ 74 10.57 +/- 1.43 0.015% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 74 10.61 +/- 0.82 0.011% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QE LYS+ 74 14.00 +/- 0.97 0.002% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 74 19.17 +/- 0.55 0.000% * 0.3384% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 74 15.39 +/- 1.03 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QE LYS+ 74 16.64 +/- 0.70 0.001% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 74 17.56 +/- 0.94 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 887 (2.80, 2.80, 41.81 ppm): 1 diagonal assignment: * QE LYS+ 74 - QE LYS+ 74 (1.00) kept Peak 888 (3.71, 3.71, 61.73 ppm): 1 diagonal assignment: * HA VAL 75 - HA VAL 75 (1.00) kept Peak 889 (1.00, 3.71, 61.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.0: * O T HB VAL 75 - HA VAL 75 2.88 +/- 0.17 97.107% * 99.3939% (1.00 10.00 3.44 82.96) = 99.999% kept HG3 LYS+ 74 - HA VAL 75 5.52 +/- 0.73 2.860% * 0.0307% (0.31 1.00 0.02 27.86) = 0.001% T QD1 ILE 119 - HA VAL 75 14.37 +/- 0.40 0.007% * 0.4086% (0.41 10.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA VAL 75 13.65 +/- 0.55 0.009% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 75 13.93 +/- 1.19 0.010% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA VAL 75 14.89 +/- 0.35 0.005% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 75 18.73 +/- 0.24 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 890 (0.44, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.0: * O T QG1 VAL 75 - HA VAL 75 2.78 +/- 0.26 99.995% * 99.9055% (1.00 10.00 4.00 82.96) = 100.000% kept QD1 LEU 115 - HA VAL 75 15.15 +/- 1.05 0.005% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.01 A, kept. Peak 891 (0.13, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.0: * O T QG2 VAL 75 - HA VAL 75 2.18 +/- 0.11 99.993% * 99.9036% (1.00 10.00 4.00 82.96) = 100.000% kept QG2 VAL 42 - HA VAL 75 11.21 +/- 0.89 0.007% * 0.0964% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 892 (3.71, 1.00, 35.37 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.0: * O T HA VAL 75 - HB VAL 75 2.88 +/- 0.17 99.977% * 99.7003% (1.00 10.00 3.44 82.96) = 100.000% kept HD3 PRO 58 - HB VAL 75 15.14 +/- 0.69 0.005% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% T HA ILE 119 - HB VAL 75 17.10 +/- 0.69 0.003% * 0.1746% (0.18 10.00 0.02 0.02) = 0.000% HA ALA 61 - HB VAL 75 13.45 +/- 0.77 0.012% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB VAL 75 16.15 +/- 0.43 0.003% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 893 (1.00, 1.00, 35.37 ppm): 1 diagonal assignment: * HB VAL 75 - HB VAL 75 (1.00) kept Peak 894 (0.44, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.0: * O T QG1 VAL 75 - HB VAL 75 2.13 +/- 0.01 99.999% * 99.9055% (1.00 10.00 3.44 82.96) = 100.000% kept QD1 LEU 115 - HB VAL 75 14.26 +/- 1.16 0.001% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 895 (0.13, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.0: * O T QG2 VAL 75 - HB VAL 75 2.12 +/- 0.02 99.990% * 99.0442% (1.00 10.00 3.31 82.96) = 100.000% kept T QG2 VAL 42 - HB VAL 75 10.22 +/- 0.94 0.010% * 0.9558% (0.97 10.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 896 (3.71, 0.44, 21.81 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.0: * O T HA VAL 75 - QG1 VAL 75 2.78 +/- 0.26 99.939% * 99.6578% (1.00 10.00 4.00 82.96) = 100.000% kept T HA ALA 61 - QG1 VAL 75 11.99 +/- 1.09 0.028% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HD3 PRO 58 - QG1 VAL 75 13.11 +/- 1.08 0.016% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HA ILE 119 - QG1 VAL 75 14.94 +/- 1.26 0.008% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG1 VAL 75 13.20 +/- 0.25 0.010% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.01 A, kept. Peak 897 (1.00, 0.44, 21.81 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.0: * O T HB VAL 75 - QG1 VAL 75 2.13 +/- 0.01 99.797% * 99.7607% (1.00 10.00 3.44 82.96) = 100.000% kept HG3 LYS+ 74 - QG1 VAL 75 6.31 +/- 0.65 0.181% * 0.0308% (0.31 1.00 0.02 27.86) = 0.000% QD2 LEU 40 - QG1 VAL 75 10.98 +/- 1.00 0.007% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QG1 VAL 75 10.96 +/- 0.88 0.006% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QG1 VAL 75 12.05 +/- 1.04 0.004% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 75 11.90 +/- 0.96 0.004% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 75 14.59 +/- 1.09 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 898 (0.44, 0.44, 21.81 ppm): 1 diagonal assignment: * QG1 VAL 75 - QG1 VAL 75 (1.00) kept Peak 899 (0.13, 0.44, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.0: * O T QG2 VAL 75 - QG1 VAL 75 2.08 +/- 0.03 99.976% * 99.9036% (1.00 10.00 4.00 82.96) = 100.000% kept QG2 VAL 42 - QG1 VAL 75 9.16 +/- 1.15 0.024% * 0.0964% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 900 (3.71, 0.13, 21.81 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.0: * O T HA VAL 75 - QG2 VAL 75 2.18 +/- 0.11 99.992% * 99.8572% (1.00 10.00 4.00 82.96) = 100.000% kept HD3 PRO 58 - QG2 VAL 75 13.94 +/- 0.56 0.002% * 0.0896% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 61 - QG2 VAL 75 11.60 +/- 0.51 0.005% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 119 - QG2 VAL 75 15.02 +/- 0.36 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 VAL 75 15.03 +/- 0.26 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 901 (1.00, 0.13, 21.81 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.0: * O T HB VAL 75 - QG2 VAL 75 2.12 +/- 0.02 99.791% * 99.7607% (1.00 10.00 3.31 82.96) = 100.000% kept HG3 LYS+ 74 - QG2 VAL 75 6.12 +/- 0.37 0.186% * 0.0308% (0.31 1.00 0.02 27.86) = 0.000% QD2 LEU 40 - QG2 VAL 75 10.25 +/- 0.56 0.008% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QG2 VAL 75 11.30 +/- 0.85 0.005% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QG2 VAL 75 11.08 +/- 0.32 0.005% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 75 12.14 +/- 0.42 0.003% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG2 VAL 75 14.25 +/- 0.33 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 902 (0.44, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.0: * O T QG1 VAL 75 - QG2 VAL 75 2.08 +/- 0.03 99.998% * 99.9055% (1.00 10.00 4.00 82.96) = 100.000% kept QD1 LEU 115 - QG2 VAL 75 13.07 +/- 0.92 0.002% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.62 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 = 2.93, residual support = 36.2: * O T HB2 ASP- 76 - HA ASP- 76 2.96 +/- 0.10 93.559% * 99.1090% (1.00 10.00 2.93 36.19) = 99.997% kept HB2 ASP- 78 - HA ASP- 76 5.43 +/- 0.30 2.658% * 0.0720% (0.73 1.00 0.02 5.11) = 0.002% T QE LYS+ 66 - HA LEU 67 6.50 +/- 0.87 1.972% * 0.0362% (0.04 10.00 0.02 10.40) = 0.001% HB2 ASN 69 - HA LEU 67 6.15 +/- 0.92 1.791% * 0.0159% (0.16 1.00 0.02 3.03) = 0.000% T QE LYS+ 33 - HA ASP- 76 17.89 +/- 1.16 0.002% * 0.2207% (0.22 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HA LEU 67 14.27 +/- 2.04 0.011% * 0.0362% (0.04 10.00 0.02 0.02) = 0.000% T QE LYS+ 66 - HA ASP- 76 21.05 +/- 0.70 0.001% * 0.2207% (0.22 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LEU 67 23.07 +/- 0.85 0.000% * 0.1626% (0.16 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 76 15.82 +/- 0.35 0.004% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 76 24.30 +/- 0.43 0.000% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LEU 67 26.48 +/- 0.81 0.000% * 0.0118% (0.12 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA LEU 67 23.03 +/- 0.85 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 906 (2.24, 5.02, 52.40 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 2.98, residual support = 36.2: * O T HB3 ASP- 76 - HA ASP- 76 2.60 +/- 0.21 99.707% * 99.2676% (0.87 10.00 2.98 36.19) = 100.000% kept HG3 MET 92 - HA ASP- 76 12.13 +/- 1.60 0.036% * 0.0993% (0.87 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASP- 76 8.33 +/- 2.07 0.209% * 0.0155% (0.14 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA ASP- 76 12.15 +/- 0.23 0.011% * 0.0390% (0.34 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 76 15.42 +/- 0.94 0.003% * 0.0875% (0.76 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 67 10.97 +/- 0.65 0.021% * 0.0070% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA ASP- 76 19.29 +/- 0.30 0.001% * 0.1134% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LEU 67 14.17 +/- 1.03 0.005% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LEU 67 14.63 +/- 0.78 0.004% * 0.0186% (0.16 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 76 17.28 +/- 0.34 0.001% * 0.0430% (0.38 1.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - HA LEU 67 22.65 +/- 1.16 0.000% * 0.1629% (0.14 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HA LEU 67 15.30 +/- 0.78 0.003% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 76 25.03 +/- 0.74 0.000% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 67 21.09 +/- 0.95 0.000% * 0.0143% (0.13 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 67 25.88 +/- 0.66 0.000% * 0.0163% (0.14 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 67 23.66 +/- 0.76 0.000% * 0.0025% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.01 A, kept. Peak 907 (5.02, 2.90, 42.19 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.93, residual support = 36.2: * O T HA ASP- 76 - HB2 ASP- 76 2.96 +/- 0.10 97.949% * 99.3094% (1.00 10.00 2.93 36.19) = 99.999% kept T HA LEU 67 - QE LYS+ 66 6.50 +/- 0.87 2.036% * 0.0515% (0.05 10.00 0.02 10.40) = 0.001% T HA LEU 67 - QE LYS+ 33 14.27 +/- 2.04 0.011% * 0.0369% (0.04 10.00 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 33 17.89 +/- 1.16 0.002% * 0.1481% (0.15 10.00 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 66 21.05 +/- 0.70 0.001% * 0.2065% (0.21 10.00 0.02 0.02) = 0.000% T HA LEU 67 - HB2 ASP- 76 23.07 +/- 0.85 0.000% * 0.2476% (0.25 10.00 0.02 0.02) = 0.000% Distance limit 3.40 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 99.946% * 98.9845% (0.87 10.00 2.90 36.19) = 100.000% kept HB2 GLU- 29 - QE LYS+ 33 7.58 +/- 1.61 0.032% * 0.0130% (0.11 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ASP- 76 9.22 +/- 2.41 0.011% * 0.0154% (0.14 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ASP- 76 14.40 +/- 1.87 0.001% * 0.0990% (0.87 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 66 8.72 +/- 0.89 0.008% * 0.0089% (0.08 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ASP- 76 14.43 +/- 0.91 0.000% * 0.0872% (0.76 1.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 33 18.02 +/- 1.43 0.000% * 0.1476% (0.13 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 ASP- 76 14.15 +/- 0.31 0.000% * 0.0389% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 33 12.50 +/- 1.36 0.001% * 0.0136% (0.12 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 66 13.83 +/- 0.83 0.000% * 0.0235% (0.21 1.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 66 22.42 +/- 0.86 0.000% * 0.2058% (0.18 10.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 ASP- 76 21.84 +/- 0.31 0.000% * 0.1131% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 66 17.78 +/- 1.40 0.000% * 0.0190% (0.17 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 ASP- 76 19.94 +/- 0.39 0.000% * 0.0428% (0.38 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 33 14.52 +/- 0.93 0.000% * 0.0058% (0.05 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 66 16.78 +/- 0.56 0.000% * 0.0081% (0.07 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 33 19.98 +/- 1.26 0.000% * 0.0169% (0.15 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 ASP- 76 26.35 +/- 0.74 0.000% * 0.0914% (0.80 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 66 22.66 +/- 0.95 0.000% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 33 19.73 +/- 1.49 0.000% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QE LYS+ 66 24.13 +/- 1.04 0.000% * 0.0181% (0.16 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 33 26.47 +/- 1.06 0.000% * 0.0148% (0.13 1.00 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 33 19.95 +/- 1.72 0.000% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 66 22.70 +/- 0.66 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 910 (5.02, 2.24, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 2.98, residual support = 36.2: * O T HA ASP- 76 - HB3 ASP- 76 2.60 +/- 0.21 100.000% * 99.7513% (0.87 10.00 2.98 36.19) = 100.000% kept T HA LEU 67 - HB3 ASP- 76 22.65 +/- 1.16 0.000% * 0.2487% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 3.24 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 98.474% * 99.3726% (0.87 10.00 2.90 36.19) = 99.999% kept HB2 ASP- 78 - HB3 ASP- 76 4.13 +/- 0.90 1.526% * 0.0722% (0.63 1.00 0.02 5.11) = 0.001% T QE LYS+ 33 - HB3 ASP- 76 18.02 +/- 1.43 0.000% * 0.2212% (0.19 10.00 0.02 0.02) = 0.000% T QE LYS+ 66 - HB3 ASP- 76 22.42 +/- 0.86 0.000% * 0.2212% (0.19 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HB3 ASP- 76 15.74 +/- 0.70 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 76 25.39 +/- 0.91 0.000% * 0.0974% (0.85 1.00 0.02 0.02) = 0.000% Distance limit 2.43 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 +/- 0.05 99.240% * 99.3000% (1.00 10.00 3.00 37.68) = 99.999% kept HA GLU- 79 - HA THR 77 5.95 +/- 0.22 0.636% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HA SER 85 - HA THR 77 8.61 +/- 0.44 0.070% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HA THR 77 9.73 +/- 0.26 0.032% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HA THR 77 11.44 +/- 0.39 0.012% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HA THR 77 13.84 +/- 0.30 0.004% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 57 - HA THR 77 13.61 +/- 0.79 0.005% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 103 - HA THR 77 18.43 +/- 0.35 0.001% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA THR 39 - HA THR 77 24.31 +/- 0.26 0.000% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA MET 11 - HA THR 77 30.73 +/- 3.67 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HA THR 77 24.31 +/- 1.32 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 12 - HA THR 77 28.95 +/- 2.48 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.81 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 2.42 +/- 0.09 99.945% * 99.7982% (1.00 10.00 3.00 37.68) = 100.000% kept QB ALA 88 - HA THR 77 9.72 +/- 0.43 0.024% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA THR 77 9.55 +/- 0.58 0.030% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA THR 77 18.37 +/- 0.51 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA THR 77 24.05 +/- 0.45 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA THR 77 25.89 +/- 0.64 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 916 (3.58, 4.28, 68.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T HA THR 77 - HB THR 77 2.55 +/- 0.05 99.951% * 99.9104% (1.00 10.00 3.00 37.68) = 100.000% kept HD2 PRO 93 - HB THR 77 9.46 +/- 0.72 0.043% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HB THR 77 12.74 +/- 0.44 0.006% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 917 (4.28, 4.28, 68.30 ppm): 1 diagonal assignment: * HB THR 77 - HB THR 77 (1.00) kept Peak 918 (1.30, 4.28, 68.30 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.84, residual support = 37.7: * O T QG2 THR 77 - HB THR 77 2.15 +/- 0.01 99.980% * 99.5496% (1.00 10.00 2.84 37.68) = 100.000% kept T QG2 THR 23 - HB THR 77 11.39 +/- 0.54 0.005% * 0.2768% (0.28 10.00 0.02 0.02) = 0.000% QB ALA 88 - HB THR 77 9.37 +/- 0.33 0.015% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB THR 77 17.13 +/- 0.72 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB THR 77 25.45 +/- 0.54 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB THR 77 27.87 +/- 0.80 0.000% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 919 (3.58, 1.30, 23.34 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T HA THR 77 - QG2 THR 77 2.42 +/- 0.09 99.716% * 99.9104% (1.00 10.00 3.00 37.68) = 100.000% kept HD2 PRO 93 - QG2 THR 77 6.67 +/- 0.43 0.262% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - QG2 THR 77 10.04 +/- 0.44 0.021% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.88 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 = 2.84, residual support = 37.7: * O T HB THR 77 - QG2 THR 77 2.15 +/- 0.01 99.722% * 99.3000% (1.00 10.00 2.84 37.68) = 100.000% kept HA ASP- 44 - QG2 THR 77 6.83 +/- 0.30 0.103% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 77 7.45 +/- 0.58 0.068% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 77 7.28 +/- 0.14 0.068% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 77 9.55 +/- 0.29 0.013% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 THR 77 10.17 +/- 0.46 0.010% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 77 9.48 +/- 0.67 0.015% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG2 THR 77 14.65 +/- 0.37 0.001% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA THR 39 - QG2 THR 77 20.01 +/- 0.34 0.000% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 THR 77 20.35 +/- 1.18 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 77 26.09 +/- 2.98 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 THR 77 24.58 +/- 2.04 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.73 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 = 3.23, residual support = 37.8: * O T HB2 ASP- 78 - HA ASP- 78 2.95 +/- 0.15 97.501% * 99.6931% (1.00 10.00 3.23 37.83) = 99.998% kept HB2 ASP- 76 - HA ASP- 78 5.65 +/- 0.57 2.486% * 0.0724% (0.73 1.00 0.02 5.11) = 0.002% HB2 ASP- 86 - HA ASP- 78 13.84 +/- 0.38 0.010% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 78 18.21 +/- 0.36 0.002% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 78 22.21 +/- 1.28 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 78 22.04 +/- 1.30 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 78 30.45 +/- 0.45 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 924 (2.78, 4.83, 56.44 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 37.8: * O T HB3 ASP- 78 - HA ASP- 78 2.71 +/- 0.18 99.899% * 99.8720% (1.00 10.00 2.31 37.83) = 100.000% kept QB CYS 50 - HA ASP- 78 9.29 +/- 0.47 0.072% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASP- 78 11.04 +/- 1.07 0.029% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASP- 78 26.29 +/- 0.42 0.000% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HA ASP- 78 25.37 +/- 1.04 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.72 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 = 3.23, residual support = 37.8: * O T HA ASP- 78 - HB2 ASP- 78 2.95 +/- 0.15 99.594% * 99.8154% (1.00 10.00 3.23 37.83) = 100.000% kept HA THR 23 - HB2 ASP- 78 9.02 +/- 0.77 0.155% * 0.0866% (0.87 1.00 0.02 0.02) = 0.000% HA LEU 80 - HB2 ASP- 78 8.34 +/- 0.37 0.218% * 0.0486% (0.49 1.00 0.02 1.24) = 0.000% HB THR 23 - HB2 ASP- 78 11.57 +/- 0.79 0.033% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 105 - HB2 ASP- 78 24.79 +/- 0.56 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 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 = 37.8: * O T HB3 ASP- 78 - HB2 ASP- 78 1.75 +/- 0.00 99.986% * 99.8720% (1.00 10.00 2.67 37.83) = 100.000% kept QB CYS 50 - HB2 ASP- 78 8.42 +/- 0.94 0.011% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASP- 78 10.06 +/- 1.05 0.004% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASP- 78 25.94 +/- 0.49 0.000% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASP- 78 25.59 +/- 1.20 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 928 (4.83, 2.78, 41.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 37.8: * O T HA ASP- 78 - HB3 ASP- 78 2.71 +/- 0.18 99.817% * 99.8154% (1.00 10.00 2.31 37.83) = 100.000% kept HA THR 23 - HB3 ASP- 78 9.93 +/- 0.79 0.062% * 0.0866% (0.87 1.00 0.02 0.02) = 0.000% HA LEU 80 - HB3 ASP- 78 8.96 +/- 0.63 0.107% * 0.0486% (0.49 1.00 0.02 1.24) = 0.000% HB THR 23 - HB3 ASP- 78 12.50 +/- 0.83 0.014% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 105 - HB3 ASP- 78 24.61 +/- 0.61 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 929 (2.91, 2.78, 41.22 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.67, residual support = 37.8: * O T HB2 ASP- 78 - HB3 ASP- 78 1.75 +/- 0.00 99.042% * 99.6931% (1.00 10.00 2.67 37.83) = 99.999% kept HB2 ASP- 76 - HB3 ASP- 78 4.31 +/- 0.78 0.958% * 0.0724% (0.73 1.00 0.02 5.11) = 0.001% HB2 ASP- 86 - HB3 ASP- 78 15.24 +/- 0.36 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HB3 ASP- 78 18.47 +/- 0.66 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 78 21.58 +/- 1.44 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 78 20.44 +/- 1.34 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 78 29.51 +/- 0.57 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 930 (2.78, 2.78, 41.22 ppm): 1 diagonal assignment: * HB3 ASP- 78 - HB3 ASP- 78 (1.00) kept Peak 931 (4.27, 4.27, 58.55 ppm): 1 diagonal assignment: * HA GLU- 79 - HA GLU- 79 (1.00) kept Peak 932 (2.31, 4.27, 58.55 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.32, residual support = 55.3: * O T HB2 GLU- 79 - HA GLU- 79 2.88 +/- 0.14 99.976% * 98.4729% (1.00 10.00 4.32 55.34) = 100.000% kept HG2 MET 92 - HA GLU- 79 16.18 +/- 2.03 0.009% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 79 13.46 +/- 0.46 0.010% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 79 15.94 +/- 0.52 0.004% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HA GLU- 79 26.43 +/- 0.88 0.000% * 0.9503% (0.97 10.00 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 79 27.67 +/- 3.41 0.000% * 0.2455% (0.25 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 79 21.57 +/- 1.13 0.001% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 933 (2.38, 4.27, 58.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.48, residual support = 55.3: * O T QG GLU- 79 - HA GLU- 79 2.44 +/- 0.22 99.999% * 99.7507% (1.00 10.00 3.48 55.34) = 100.000% kept QG GLN 32 - HA GLU- 79 18.25 +/- 1.36 0.001% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 79 20.91 +/- 0.39 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLU- 79 22.95 +/- 0.52 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA GLU- 79 27.89 +/- 0.61 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 79 28.10 +/- 0.38 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.27, 2.31, 31.53 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.32, residual support = 55.3: * O T HA GLU- 79 - HB2 GLU- 79 2.88 +/- 0.14 99.657% * 99.4064% (1.00 10.00 4.32 55.34) = 100.000% kept HB THR 77 - HB2 GLU- 79 7.67 +/- 0.27 0.306% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 79 12.76 +/- 0.67 0.015% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 79 12.98 +/- 0.55 0.014% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 79 15.80 +/- 0.68 0.004% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 79 16.80 +/- 0.61 0.003% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 79 21.48 +/- 0.81 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 79 24.97 +/- 0.67 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLU- 79 28.04 +/- 3.92 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 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 = 3.48, residual support = 55.3: * O T QG GLU- 79 - HB2 GLU- 79 2.31 +/- 0.12 99.999% * 99.7507% (1.00 10.00 3.48 55.34) = 100.000% kept QG GLN 32 - HB2 GLU- 79 17.12 +/- 1.38 0.001% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 79 19.56 +/- 0.64 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLU- 79 21.37 +/- 0.74 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLU- 79 26.48 +/- 0.69 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLU- 79 26.57 +/- 0.59 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 937 (4.27, 2.38, 37.37 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.48, residual support = 55.3: * O T HA GLU- 79 - QG GLU- 79 2.44 +/- 0.22 99.908% * 99.4064% (1.00 10.00 3.48 55.34) = 100.000% kept HB THR 77 - QG GLU- 79 8.38 +/- 0.43 0.075% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 79 12.30 +/- 0.51 0.007% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG GLU- 79 13.01 +/- 0.69 0.006% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 79 15.87 +/- 0.89 0.002% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 79 16.64 +/- 0.92 0.001% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 79 20.23 +/- 0.77 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 79 22.99 +/- 0.80 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HA MET 11 - QG GLU- 79 25.16 +/- 3.49 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 3.48, residual support = 55.3: * O T HB2 GLU- 79 - QG GLU- 79 2.31 +/- 0.12 99.982% * 99.5443% (1.00 10.00 3.48 55.34) = 100.000% kept HG3 GLU- 25 - QG GLU- 79 10.44 +/- 0.97 0.014% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QG GLU- 79 15.87 +/- 1.78 0.002% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - QG GLU- 79 15.46 +/- 0.80 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% QG GLU- 114 - QG GLU- 79 19.95 +/- 0.88 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QG GLU- 79 22.08 +/- 1.13 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% QB MET 11 - QG GLU- 79 23.02 +/- 2.99 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 939 (2.38, 2.38, 37.37 ppm): 1 diagonal assignment: * QG GLU- 79 - QG GLU- 79 (1.00) kept Peak 940 (4.81, 4.81, 52.21 ppm): 1 diagonal assignment: * HA LEU 80 - HA LEU 80 (1.00) kept Peak 942 (0.56, 4.81, 52.21 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 5.59, residual support = 83.6: * T QD1 LEU 80 - HA LEU 80 2.77 +/- 0.66 99.873% * 98.6414% (0.65 10.00 5.59 83.60) = 100.000% kept T QD2 LEU 98 - HA LEU 80 12.55 +/- 0.49 0.024% * 0.9864% (0.65 10.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA LEU 80 10.51 +/- 0.74 0.078% * 0.0520% (0.34 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 80 12.92 +/- 0.70 0.020% * 0.1274% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 80 19.26 +/- 0.66 0.002% * 0.1408% (0.92 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA LEU 80 17.20 +/- 0.52 0.003% * 0.0520% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.05 A, kept. Peak 943 (4.81, 1.41, 40.36 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.04, residual support = 83.6: * O HA LEU 80 - HB2 LEU 80 2.49 +/- 0.24 98.639% * 98.8163% (1.00 5.04 83.60) = 99.996% kept HA THR 23 - HB2 LEU 80 5.56 +/- 0.59 1.102% * 0.3142% (0.80 0.02 9.56) = 0.004% HB THR 23 - HB2 LEU 80 7.35 +/- 0.70 0.173% * 0.3787% (0.97 0.02 9.56) = 0.001% HA ASP- 78 - HB2 LEU 80 8.84 +/- 0.60 0.086% * 0.1910% (0.49 0.02 1.24) = 0.000% HA ASP- 105 - HB2 LEU 80 20.15 +/- 0.64 0.000% * 0.2999% (0.76 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 944 (1.41, 1.41, 40.36 ppm): 1 diagonal assignment: * HB2 LEU 80 - HB2 LEU 80 (1.00) kept Peak 945 (0.56, 1.41, 40.36 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 5.06, residual support = 83.6: * O T QD1 LEU 80 - HB2 LEU 80 2.67 +/- 0.34 99.794% * 97.5236% (0.65 10.00 5.06 83.60) = 99.999% kept T QG2 VAL 41 - HB2 LEU 80 11.10 +/- 0.65 0.031% * 1.2592% (0.84 10.00 0.02 0.02) = 0.000% T QD2 LEU 98 - HB2 LEU 80 10.68 +/- 0.44 0.034% * 0.9752% (0.65 10.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 LEU 80 8.77 +/- 0.70 0.136% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 80 17.47 +/- 0.82 0.002% * 0.1392% (0.92 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 LEU 80 15.45 +/- 0.74 0.004% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.06 A, kept. Peak 946 (4.81, 0.56, 25.66 ppm): 10 chemical-shift based assignments, quality = 0.634, support = 5.28, residual support = 76.0: * T HA LEU 80 - QD1 LEU 80 2.77 +/- 0.66 45.743% * 89.9261% (0.65 10.00 5.59 83.60) = 89.704% kept HA THR 23 - QD1 LEU 80 2.82 +/- 1.03 51.271% * 9.2037% (0.52 1.00 2.56 9.56) = 10.291% kept HB THR 23 - QD1 LEU 80 4.65 +/- 1.12 2.122% * 0.0868% (0.62 1.00 0.02 9.56) = 0.004% HA ASP- 78 - QD1 LEU 80 7.05 +/- 0.78 0.586% * 0.0438% (0.31 1.00 0.02 1.24) = 0.001% HA ASP- 105 - QD2 LEU 98 8.06 +/- 0.48 0.246% * 0.0394% (0.28 1.00 0.02 0.26) = 0.000% T HA LEU 80 - QD2 LEU 98 12.55 +/- 0.49 0.013% * 0.5155% (0.37 10.00 0.02 0.02) = 0.000% HA THR 23 - QD2 LEU 98 13.52 +/- 0.49 0.007% * 0.0413% (0.30 1.00 0.02 0.02) = 0.000% HB THR 23 - QD2 LEU 98 14.27 +/- 0.54 0.006% * 0.0497% (0.36 1.00 0.02 0.02) = 0.000% HA ASP- 105 - QD1 LEU 80 18.14 +/- 1.16 0.002% * 0.0687% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QD2 LEU 98 16.07 +/- 0.33 0.003% * 0.0251% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.01 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 = 100.3: * O T QB LYS+ 81 - HA LYS+ 81 2.32 +/- 0.06 99.044% * 97.5498% (1.00 10.00 4.97 100.26) = 99.999% kept HB3 GLN 90 - HA LYS+ 81 5.71 +/- 1.72 0.945% * 0.0967% (0.99 1.00 0.02 0.02) = 0.001% T HG2 ARG+ 54 - HA LYS+ 81 19.18 +/- 0.96 0.000% * 0.8462% (0.87 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 81 14.30 +/- 0.51 0.002% * 0.0973% (1.00 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 81 12.21 +/- 0.75 0.006% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 81 16.91 +/- 0.79 0.001% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 81 17.26 +/- 0.62 0.001% * 0.0708% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 81 15.48 +/- 0.45 0.001% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 81 18.77 +/- 0.60 0.000% * 0.0815% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 81 19.22 +/- 0.58 0.000% * 0.0941% (0.97 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 81 29.84 +/- 0.57 0.000% * 0.7811% (0.80 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 81 21.49 +/- 0.50 0.000% * 0.0875% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 81 26.70 +/- 0.58 0.000% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 81 23.49 +/- 0.80 0.000% * 0.0132% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 81 28.39 +/- 0.57 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 951 (1.56, 4.10, 60.05 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.22, residual support = 100.3: * O T QG LYS+ 81 - HA LYS+ 81 2.43 +/- 0.14 99.996% * 98.1658% (1.00 10.00 4.22 100.26) = 100.000% kept T HG2 LYS+ 106 - HA LYS+ 81 17.77 +/- 0.89 0.001% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 81 21.26 +/- 0.59 0.000% * 0.8199% (0.84 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 81 13.93 +/- 0.76 0.003% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 81 20.31 +/- 0.68 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.91 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 = 100.3: * T QD LYS+ 81 - HA LYS+ 81 3.94 +/- 0.26 99.881% * 99.7569% (1.00 10.00 3.44 100.26) = 100.000% kept HB VAL 43 - HA LYS+ 81 12.41 +/- 0.48 0.115% * 0.0989% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA LYS+ 81 23.81 +/- 0.35 0.002% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 81 23.34 +/- 0.84 0.003% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.01 A, kept. Peak 953 (3.11, 4.10, 60.05 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 100.3: * T QE LYS+ 81 - HA LYS+ 81 3.33 +/- 0.46 99.980% * 99.9825% (1.00 10.00 3.44 100.26) = 100.000% kept HB3 TRP 49 - HA LYS+ 81 14.24 +/- 0.53 0.020% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.91 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 = 100.3: * O T HA LYS+ 81 - QB LYS+ 81 2.32 +/- 0.06 99.929% * 98.7606% (1.00 10.00 4.97 100.26) = 100.000% kept T HA ARG+ 54 - HB3 PRO 52 7.95 +/- 0.09 0.063% * 0.0733% (0.07 10.00 0.02 0.02) = 0.000% T HA ARG+ 54 - QB LYS+ 81 18.61 +/- 0.80 0.000% * 0.6389% (0.65 10.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HB3 PRO 52 16.91 +/- 0.79 0.001% * 0.1133% (0.11 10.00 0.02 0.02) = 0.000% T HA LEU 115 - HB3 PRO 52 12.73 +/- 0.84 0.004% * 0.0175% (0.02 10.00 0.02 0.02) = 0.000% HA ASN 28 - QB LYS+ 81 13.60 +/- 0.52 0.003% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% T HA LEU 115 - QB LYS+ 81 20.47 +/- 0.52 0.000% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 81 24.34 +/- 0.55 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% T HA LYS+ 66 - HB3 PRO 52 23.58 +/- 0.83 0.000% * 0.0175% (0.02 10.00 0.02 0.02) = 0.000% HA ALA 124 - QB LYS+ 81 30.98 +/- 0.84 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB LYS+ 81 27.43 +/- 0.35 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 PRO 52 27.93 +/- 1.06 0.000% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 PRO 52 25.65 +/- 0.61 0.000% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 PRO 52 34.35 +/- 0.54 0.000% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 955 (1.87, 1.87, 32.96 ppm): 2 diagonal assignments: * QB LYS+ 81 - QB LYS+ 81 (1.00) kept HB3 PRO 52 - HB3 PRO 52 (0.02) kept Peak 956 (1.56, 1.87, 32.96 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 100.3: * O T QG LYS+ 81 - QB LYS+ 81 2.10 +/- 0.01 99.987% * 97.8497% (1.00 10.00 4.54 100.26) = 100.000% kept T HG2 LYS+ 106 - QB LYS+ 81 17.68 +/- 0.83 0.000% * 0.9698% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 81 20.55 +/- 0.62 0.000% * 0.8173% (0.84 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - HB3 PRO 52 15.84 +/- 0.98 0.001% * 0.1122% (0.11 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 106 - HB3 PRO 52 17.70 +/- 0.66 0.000% * 0.1113% (0.11 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 81 14.48 +/- 0.67 0.001% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB3 PRO 52 10.07 +/- 0.70 0.009% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 PRO 52 13.63 +/- 1.04 0.001% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 81 19.91 +/- 0.68 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HB3 PRO 52 28.90 +/- 1.03 0.000% * 0.0938% (0.10 10.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 957 (1.77, 1.87, 32.96 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 100.3: * O T QD LYS+ 81 - QB LYS+ 81 2.23 +/- 0.18 99.996% * 99.6151% (1.00 10.00 3.74 100.26) = 100.000% kept HB VAL 43 - QB LYS+ 81 13.23 +/- 0.39 0.003% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HB3 PRO 52 16.09 +/- 1.15 0.001% * 0.1143% (0.11 10.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB LYS+ 81 23.21 +/- 0.25 0.000% * 0.0994% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 43 - HB3 PRO 52 17.50 +/- 0.37 0.000% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QB LYS+ 81 22.75 +/- 0.75 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 52 26.10 +/- 0.63 0.000% * 0.0114% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HB3 PRO 52 23.64 +/- 1.42 0.000% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 958 (3.11, 1.87, 32.96 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 100.3: * QE LYS+ 81 - QB LYS+ 81 2.49 +/- 0.52 99.920% * 99.8347% (1.00 3.74 100.26) = 100.000% kept HB3 TRP 49 - HB3 PRO 52 9.29 +/- 0.08 0.067% * 0.0107% (0.02 0.02 3.48) = 0.000% HB3 TRP 49 - QB LYS+ 81 13.37 +/- 0.65 0.007% * 0.0934% (0.18 0.02 0.02) = 0.000% QE LYS+ 81 - HB3 PRO 52 14.62 +/- 1.67 0.006% * 0.0612% (0.11 0.02 0.02) = 0.000% Distance limit 4.73 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 = 4.22, residual support = 100.3: * O T HA LYS+ 81 - QG LYS+ 81 2.43 +/- 0.14 99.851% * 98.8267% (1.00 10.00 4.22 100.26) = 100.000% kept HA GLU- 36 - HG2 LYS+ 33 8.26 +/- 0.45 0.072% * 0.0464% (0.47 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 33 9.10 +/- 0.38 0.040% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 106 17.77 +/- 0.89 0.001% * 0.2174% (0.22 10.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 33 21.26 +/- 0.59 0.000% * 0.4732% (0.48 10.00 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 106 9.78 +/- 0.71 0.028% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA ASN 28 - QG LYS+ 81 13.46 +/- 0.44 0.004% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QG LYS+ 81 17.30 +/- 0.82 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 81 24.25 +/- 0.55 0.000% * 0.0969% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 106 19.01 +/- 0.97 0.000% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 33 22.57 +/- 2.42 0.000% * 0.0362% (0.37 1.00 0.02 0.02) = 0.000% HA LEU 115 - QG LYS+ 81 20.17 +/- 0.61 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 106 20.44 +/- 0.58 0.000% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 33 18.87 +/- 1.45 0.001% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 LYS+ 106 22.77 +/- 1.00 0.000% * 0.0213% (0.22 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 106 18.18 +/- 1.22 0.001% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 33 25.82 +/- 1.02 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 124 - QG LYS+ 81 30.59 +/- 0.94 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 33 23.14 +/- 1.33 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QG LYS+ 81 26.41 +/- 0.47 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 106 21.03 +/- 0.52 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 960 (1.87, 1.56, 25.02 ppm): 45 chemical-shift based assignments, quality = 0.814, support = 4.85, residual support = 115.7: * O T QB LYS+ 81 - QG LYS+ 81 2.10 +/- 0.01 44.207% * 57.8388% (1.00 10.00 4.54 100.26) = 69.464% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.25 +/- 0.06 29.917% * 26.7248% (0.46 10.00 5.67 157.62) = 21.721% kept O T QB LYS+ 106 - HG2 LYS+ 106 2.31 +/- 0.11 25.552% * 12.6979% (0.22 10.00 5.29 134.23) = 8.815% kept HB3 GLN 90 - QG LYS+ 81 6.84 +/- 1.45 0.064% * 0.0573% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 33 5.94 +/- 0.42 0.096% * 0.0104% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 106 6.25 +/- 0.81 0.086% * 0.0106% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 106 6.34 +/- 0.49 0.069% * 0.0114% (0.20 1.00 0.02 19.74) = 0.000% T QB LYS+ 106 - QG LYS+ 81 14.80 +/- 0.53 0.000% * 0.5771% (1.00 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 17.98 +/- 0.69 0.000% * 0.5582% (0.97 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 17.72 +/- 1.31 0.000% * 0.2763% (0.48 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 11.49 +/- 1.22 0.002% * 0.0157% (0.27 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - QG LYS+ 81 15.84 +/- 0.98 0.000% * 0.0892% (0.15 10.00 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 12.19 +/- 1.11 0.002% * 0.0144% (0.25 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 17.68 +/- 0.83 0.000% * 0.1273% (0.22 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 20.55 +/- 0.62 0.000% * 0.2769% (0.48 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 19.62 +/- 0.82 0.000% * 0.1228% (0.21 10.00 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 16.54 +/- 0.75 0.000% * 0.0420% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 14.79 +/- 0.48 0.000% * 0.0217% (0.38 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 17.34 +/- 0.96 0.000% * 0.0502% (0.87 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 16.26 +/- 1.53 0.000% * 0.0222% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 14.99 +/- 1.03 0.000% * 0.0126% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 14.42 +/- 0.79 0.000% * 0.0092% (0.16 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 19.11 +/- 0.53 0.000% * 0.0483% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 17.97 +/- 1.39 0.000% * 0.0231% (0.40 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 106 17.70 +/- 0.66 0.000% * 0.0196% (0.03 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 21.33 +/- 0.53 0.000% * 0.0519% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 19.64 +/- 1.73 0.000% * 0.0248% (0.43 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 13.85 +/- 0.73 0.001% * 0.0032% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 18.96 +/- 1.06 0.000% * 0.0072% (0.12 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 24.34 +/- 1.52 0.000% * 0.0274% (0.47 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 18.24 +/- 0.96 0.000% * 0.0048% (0.08 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 25.56 +/- 0.45 0.000% * 0.0327% (0.57 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 21.51 +/- 0.87 0.000% * 0.0110% (0.19 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 106 16.34 +/- 0.88 0.000% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 22.16 +/- 1.90 0.000% * 0.0102% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 24.32 +/- 1.07 0.000% * 0.0201% (0.35 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 27.90 +/- 0.44 0.000% * 0.0463% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 21.81 +/- 0.91 0.000% * 0.0078% (0.14 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 33 28.90 +/- 1.03 0.000% * 0.0427% (0.07 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 27.65 +/- 1.30 0.000% * 0.0240% (0.42 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 33 22.66 +/- 1.49 0.000% * 0.0043% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 19.68 +/- 0.80 0.000% * 0.0017% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG LYS+ 81 27.01 +/- 0.63 0.000% * 0.0089% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 24.01 +/- 1.34 0.000% * 0.0037% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 26.78 +/- 0.90 0.000% * 0.0069% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 961 (1.56, 1.56, 25.02 ppm): 3 diagonal assignments: * QG LYS+ 81 - QG LYS+ 81 (1.00) kept HG2 LYS+ 33 - HG2 LYS+ 33 (0.40) kept HG2 LYS+ 106 - HG2 LYS+ 106 (0.22) kept Peak 962 (1.77, 1.56, 25.02 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.75, residual support = 100.3: * O T QD LYS+ 81 - QG LYS+ 81 2.05 +/- 0.02 99.981% * 98.8994% (1.00 10.00 3.75 100.26) = 100.000% kept HB VAL 43 - HG2 LYS+ 106 9.90 +/- 0.77 0.009% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 43 - QG LYS+ 81 12.97 +/- 0.41 0.002% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 43 - HG2 LYS+ 33 13.22 +/- 1.07 0.002% * 0.0469% (0.47 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 106 11.70 +/- 0.47 0.003% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 33 13.18 +/- 1.82 0.002% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 33 14.93 +/- 1.69 0.001% * 0.0472% (0.48 1.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 33 21.91 +/- 0.64 0.000% * 0.4735% (0.48 10.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 106 19.40 +/- 0.99 0.000% * 0.2176% (0.22 10.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG LYS+ 81 23.32 +/- 0.32 0.000% * 0.0987% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG LYS+ 81 21.32 +/- 0.81 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 106 23.51 +/- 0.62 0.000% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 963 (3.11, 1.56, 25.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.75, residual support = 100.3: * O QE LYS+ 81 - QG LYS+ 81 2.22 +/- 0.16 99.995% * 99.4714% (1.00 3.75 100.26) = 100.000% kept HB3 TRP 49 - QG LYS+ 81 12.14 +/- 0.56 0.004% * 0.0929% (0.18 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 106 18.19 +/- 1.40 0.000% * 0.1167% (0.22 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 33 21.37 +/- 0.74 0.000% * 0.2540% (0.48 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 106 23.51 +/- 0.61 0.000% * 0.0204% (0.04 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 33 29.21 +/- 0.73 0.000% * 0.0445% (0.08 0.02 0.02) = 0.000% Distance limit 3.89 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 = 100.3: * T HA LYS+ 81 - QD LYS+ 81 3.94 +/- 0.26 99.952% * 99.7133% (1.00 10.00 3.44 100.26) = 100.000% kept HA ARG+ 54 - QD LYS+ 81 18.00 +/- 0.96 0.012% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD LYS+ 81 15.38 +/- 0.48 0.030% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 81 26.18 +/- 0.53 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 115 - QD LYS+ 81 21.33 +/- 0.77 0.004% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - QD LYS+ 81 32.21 +/- 0.93 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QD LYS+ 81 28.05 +/- 0.45 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.17 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 = 100.3: * O T QB LYS+ 81 - QD LYS+ 81 2.23 +/- 0.18 99.856% * 98.9997% (1.00 10.00 3.74 100.26) = 100.000% kept HB3 GLN 90 - QD LYS+ 81 7.10 +/- 1.29 0.135% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - QD LYS+ 81 16.09 +/- 1.15 0.001% * 0.1528% (0.15 10.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 81 12.46 +/- 1.24 0.005% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 81 15.93 +/- 0.67 0.001% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 81 17.84 +/- 1.25 0.000% * 0.0859% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 81 17.42 +/- 0.92 0.001% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 81 16.78 +/- 0.52 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 81 19.74 +/- 0.66 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 81 20.56 +/- 0.62 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 81 22.77 +/- 0.59 0.000% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 81 27.45 +/- 0.51 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 81 29.69 +/- 0.43 0.000% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 81 22.93 +/- 0.95 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD LYS+ 81 28.48 +/- 0.66 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.01 A, kept. Peak 966 (1.56, 1.77, 29.62 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.75, residual support = 100.3: * O T QG LYS+ 81 - QD LYS+ 81 2.05 +/- 0.02 99.999% * 98.1658% (1.00 10.00 3.75 100.26) = 100.000% kept T HG2 LYS+ 106 - QD LYS+ 81 19.40 +/- 0.99 0.000% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 81 21.91 +/- 0.64 0.000% * 0.8199% (0.84 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 81 14.54 +/- 0.79 0.001% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 81 20.62 +/- 1.00 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 967 (1.77, 1.77, 29.62 ppm): 1 diagonal assignment: * QD LYS+ 81 - QD LYS+ 81 (1.00) kept Peak 968 (3.11, 1.77, 29.62 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 100.3: * O QE LYS+ 81 - QD LYS+ 81 2.10 +/- 0.02 99.997% * 99.8834% (1.00 3.00 100.26) = 100.000% kept HB3 TRP 49 - QD LYS+ 81 11.84 +/- 0.80 0.003% * 0.1166% (0.18 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 969 (4.10, 3.11, 42.12 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 100.3: * T HA LYS+ 81 - QE LYS+ 81 3.33 +/- 0.46 99.971% * 99.7133% (1.00 10.00 3.44 100.26) = 100.000% kept HA ARG+ 54 - QE LYS+ 81 16.60 +/- 1.33 0.008% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QE LYS+ 81 15.12 +/- 0.75 0.017% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 81 25.77 +/- 0.62 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 115 - QE LYS+ 81 19.82 +/- 1.22 0.003% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - QE LYS+ 81 30.89 +/- 1.20 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QE LYS+ 81 26.75 +/- 0.79 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.02 A, kept. Peak 973 (3.11, 3.11, 42.12 ppm): 1 diagonal assignment: * QE LYS+ 81 - QE LYS+ 81 (1.00) kept Peak 974 (4.20, 4.20, 61.23 ppm): 2 diagonal assignments: * HA SER 82 - HA SER 82 (1.00) kept HA GLU- 25 - HA GLU- 25 (0.20) kept Peak 975 (3.99, 4.20, 61.23 ppm): 20 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 33.5: * O T HB2 SER 82 - HA SER 82 2.79 +/- 0.05 98.713% * 97.1708% (0.95 10.00 2.96 33.53) = 99.999% kept HA GLU- 29 - HA GLU- 25 6.02 +/- 0.21 1.015% * 0.0289% (0.28 1.00 0.02 0.14) = 0.000% T HB2 SER 82 - HA GLU- 25 10.27 +/- 0.73 0.045% * 0.3148% (0.31 10.00 0.02 0.02) = 0.000% HA ALA 88 - HA SER 82 8.09 +/- 0.26 0.170% * 0.0785% (0.76 1.00 0.02 0.02) = 0.000% T HA SER 48 - HA SER 82 16.41 +/- 0.63 0.002% * 0.9717% (0.95 10.00 0.02 0.02) = 0.000% HA GLN 32 - HA GLU- 25 10.47 +/- 0.21 0.036% * 0.0242% (0.24 1.00 0.02 0.02) = 0.000% T HA SER 48 - HA GLU- 25 20.02 +/- 0.82 0.001% * 0.3148% (0.31 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA GLU- 25 13.15 +/- 0.29 0.009% * 0.0242% (0.24 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HA SER 82 17.08 +/- 0.56 0.002% * 0.0891% (0.87 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HA GLU- 25 20.49 +/- 0.52 0.001% * 0.1368% (0.13 10.00 0.02 0.02) = 0.000% T HA VAL 70 - HA SER 82 25.30 +/- 0.49 0.000% * 0.4223% (0.41 10.00 0.02 0.02) = 0.000% HA GLN 32 - HA SER 82 19.07 +/- 0.79 0.001% * 0.0746% (0.73 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA SER 82 18.79 +/- 0.66 0.001% * 0.0540% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 18 - HA GLU- 25 17.47 +/- 0.19 0.002% * 0.0298% (0.29 1.00 0.02 0.02) = 0.000% HA VAL 18 - HA SER 82 21.62 +/- 0.45 0.000% * 0.0921% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 88 - HA GLU- 25 18.24 +/- 0.39 0.001% * 0.0254% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 82 22.52 +/- 0.74 0.000% * 0.0746% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 82 27.31 +/- 0.46 0.000% * 0.0422% (0.41 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA GLU- 25 24.73 +/- 0.62 0.000% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA GLU- 25 29.74 +/- 0.47 0.000% * 0.0137% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 976 (3.85, 4.20, 61.23 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 33.5: * O T HB3 SER 82 - HA SER 82 2.92 +/- 0.15 99.738% * 98.8194% (1.00 10.00 2.00 33.53) = 100.000% kept T HB3 SER 82 - HA GLU- 25 9.79 +/- 0.69 0.083% * 0.3201% (0.32 10.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 82 9.79 +/- 0.21 0.073% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA GLU- 25 9.41 +/- 0.22 0.092% * 0.0181% (0.18 1.00 0.02 0.02) = 0.000% T HB2 CYS 53 - HA SER 82 19.07 +/- 0.85 0.001% * 0.1956% (0.20 10.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 82 18.58 +/- 0.58 0.002% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 82 19.71 +/- 0.70 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA GLU- 25 17.24 +/- 0.45 0.002% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB THR 39 - HA GLU- 25 18.39 +/- 0.73 0.002% * 0.0267% (0.27 1.00 0.02 0.02) = 0.000% QB SER 13 - HA GLU- 25 20.16 +/- 2.56 0.001% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA GLU- 25 18.15 +/- 0.34 0.002% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HB2 CYS 53 - HA GLU- 25 22.86 +/- 0.72 0.000% * 0.0634% (0.06 10.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 82 24.63 +/- 0.55 0.000% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 82 24.74 +/- 0.97 0.000% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% QB SER 13 - HA SER 82 28.07 +/- 2.36 0.000% * 0.0857% (0.87 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 82 23.50 +/- 0.40 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA GLU- 25 26.21 +/- 0.64 0.000% * 0.0207% (0.21 1.00 0.02 0.02) = 0.000% HB THR 118 - HA GLU- 25 26.93 +/- 0.51 0.000% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 977 (4.20, 3.99, 61.93 ppm): 15 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 33.5: * O T HA SER 82 - HB2 SER 82 2.79 +/- 0.05 99.885% * 97.8439% (0.95 10.00 2.96 33.53) = 100.000% kept T HA GLU- 25 - HB2 SER 82 10.27 +/- 0.73 0.046% * 0.5935% (0.57 10.00 0.02 0.02) = 0.000% T HA SER 82 - HA SER 48 16.41 +/- 0.63 0.002% * 0.5372% (0.52 10.00 0.02 0.02) = 0.000% HA CYS 53 - HA SER 48 10.52 +/- 0.20 0.035% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% T HA GLU- 25 - HA SER 48 20.02 +/- 0.82 0.001% * 0.3259% (0.32 10.00 0.02 0.02) = 0.000% HA ILE 19 - HA VAL 70 12.10 +/- 0.44 0.016% * 0.0128% (0.12 1.00 0.02 0.02) = 0.000% T HA GLU- 25 - HA VAL 70 20.49 +/- 0.52 0.001% * 0.2061% (0.20 10.00 0.02 0.02) = 0.000% HA ASP- 62 - HA VAL 70 13.19 +/- 0.46 0.009% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% T HA SER 82 - HA VAL 70 25.30 +/- 0.49 0.000% * 0.3397% (0.33 10.00 0.02 0.02) = 0.000% HA ILE 19 - HA SER 48 16.31 +/- 0.84 0.003% * 0.0202% (0.19 1.00 0.02 0.02) = 0.000% HA ILE 19 - HB2 SER 82 19.67 +/- 0.55 0.001% * 0.0367% (0.36 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HA SER 48 20.20 +/- 0.77 0.001% * 0.0149% (0.14 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 SER 82 20.71 +/- 0.58 0.001% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HA CYS 53 - HA VAL 70 20.86 +/- 0.52 0.001% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HB2 SER 82 28.25 +/- 0.51 0.000% * 0.0272% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 978 (3.99, 3.99, 61.93 ppm): 3 diagonal assignments: * HB2 SER 82 - HB2 SER 82 (0.89) kept HA SER 48 - HA SER 48 (0.49) kept HA VAL 70 - HA VAL 70 (0.14) kept Peak 979 (3.85, 3.99, 61.93 ppm): 27 chemical-shift based assignments, quality = 0.946, support = 2.38, residual support = 33.5: * O T HB3 SER 82 - HB2 SER 82 1.75 +/- 0.00 99.596% * 96.7159% (0.95 10.00 2.38 33.53) = 100.000% kept HB THR 39 - HA VAL 70 4.65 +/- 0.47 0.366% * 0.0281% (0.27 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA VAL 70 7.55 +/- 0.43 0.017% * 0.2307% (0.23 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA SER 48 9.20 +/- 0.10 0.005% * 0.3435% (0.34 10.00 0.02 0.02) = 0.000% T QB SER 13 - HA VAL 70 13.50 +/- 1.99 0.001% * 0.2913% (0.28 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HA SER 48 7.92 +/- 0.30 0.012% * 0.0105% (0.10 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 82 11.92 +/- 0.14 0.001% * 0.0664% (0.65 1.00 0.02 0.02) = 0.000% T HB3 SER 82 - HA SER 48 17.37 +/- 0.62 0.000% * 0.5310% (0.52 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HB2 SER 82 21.05 +/- 0.70 0.000% * 0.6257% (0.61 10.00 0.02 0.02) = 0.000% HA GLN 30 - HA VAL 70 12.00 +/- 0.44 0.001% * 0.0190% (0.19 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 48 14.16 +/- 0.82 0.000% * 0.0365% (0.36 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB2 SER 82 17.32 +/- 0.75 0.000% * 0.0548% (0.54 1.00 0.02 0.02) = 0.000% T HB3 SER 82 - HA VAL 70 24.15 +/- 0.88 0.000% * 0.3358% (0.33 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA VAL 70 26.75 +/- 0.50 0.000% * 0.2172% (0.21 10.00 0.02 0.02) = 0.000% HB THR 118 - HA VAL 70 16.20 +/- 0.53 0.000% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 SER 82 24.27 +/- 0.68 0.000% * 0.0808% (0.79 1.00 0.02 0.02) = 0.000% QB SER 13 - HA SER 48 24.61 +/- 2.95 0.000% * 0.0461% (0.45 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 SER 82 24.10 +/- 1.07 0.000% * 0.0664% (0.65 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 SER 82 19.93 +/- 0.78 0.000% * 0.0191% (0.19 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 48 21.73 +/- 0.84 0.000% * 0.0301% (0.29 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 SER 82 27.00 +/- 2.45 0.000% * 0.0839% (0.82 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA VAL 70 21.61 +/- 0.37 0.000% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 48 22.56 +/- 0.25 0.000% * 0.0164% (0.16 1.00 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 82 25.08 +/- 0.29 0.000% * 0.0299% (0.29 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 48 27.09 +/- 0.53 0.000% * 0.0444% (0.43 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 48 28.18 +/- 0.96 0.000% * 0.0365% (0.36 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HA VAL 70 21.56 +/- 0.63 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 980 (4.20, 3.85, 61.93 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 33.5: * O T HA SER 82 - HB3 SER 82 2.92 +/- 0.15 99.915% * 99.1601% (1.00 10.00 2.00 33.53) = 99.999% kept T HA GLU- 25 - HB3 SER 82 9.79 +/- 0.69 0.083% * 0.6014% (0.61 10.00 0.02 0.02) = 0.001% T HA CYS 53 - HB3 SER 82 20.74 +/- 0.50 0.001% * 0.1737% (0.18 10.00 0.02 0.02) = 0.000% HA ILE 19 - HB3 SER 82 19.32 +/- 0.77 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HB3 SER 82 27.77 +/- 0.54 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 981 (3.99, 3.85, 61.93 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 2.38, residual support = 33.5: * O T HB2 SER 82 - HB3 SER 82 1.75 +/- 0.00 99.997% * 97.6038% (0.95 10.00 2.38 33.53) = 100.000% kept HA ALA 88 - HB3 SER 82 10.09 +/- 0.20 0.003% * 0.0789% (0.76 1.00 0.02 0.02) = 0.000% T HA SER 48 - HB3 SER 82 17.37 +/- 0.62 0.000% * 0.9760% (0.95 10.00 0.02 0.02) = 0.000% HA GLU- 29 - HB3 SER 82 14.53 +/- 0.78 0.000% * 0.0895% (0.87 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HB3 SER 82 20.40 +/- 0.54 0.000% * 0.5429% (0.53 10.00 0.02 0.02) = 0.000% HA GLN 32 - HB3 SER 82 16.71 +/- 0.98 0.000% * 0.0749% (0.73 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HB3 SER 82 24.15 +/- 0.88 0.000% * 0.4242% (0.41 10.00 0.02 0.02) = 0.000% HA VAL 18 - HB3 SER 82 20.77 +/- 0.73 0.000% * 0.0925% (0.90 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 SER 82 20.26 +/- 1.02 0.000% * 0.0749% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 82 27.97 +/- 0.37 0.000% * 0.0424% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 982 (3.85, 3.85, 61.93 ppm): 1 diagonal assignment: * HB3 SER 82 - HB3 SER 82 (1.00) kept Peak 983 (3.81, 3.81, 65.84 ppm): 1 diagonal assignment: * HA VAL 83 - HA VAL 83 (1.00) kept Peak 984 (1.66, 3.81, 65.84 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 3.97, residual support = 86.9: * O T HB VAL 83 - HA VAL 83 2.95 +/- 0.17 99.976% * 96.5761% (0.90 10.00 3.97 86.90) = 100.000% kept T HD2 LYS+ 74 - HA VAL 83 14.61 +/- 1.11 0.008% * 0.8230% (0.76 10.00 0.02 0.02) = 0.000% T QB ALA 57 - HA VAL 83 17.54 +/- 0.75 0.002% * 0.4828% (0.45 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA VAL 83 19.48 +/- 0.80 0.001% * 0.8230% (0.76 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA VAL 83 23.48 +/- 1.22 0.000% * 1.0187% (0.95 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA VAL 83 15.77 +/- 1.01 0.005% * 0.0404% (0.38 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA VAL 83 16.86 +/- 0.82 0.003% * 0.0213% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA VAL 83 17.70 +/- 0.38 0.002% * 0.0240% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA VAL 83 22.92 +/- 0.51 0.000% * 0.1039% (0.97 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA VAL 83 23.82 +/- 0.58 0.000% * 0.0443% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA VAL 83 27.67 +/- 0.58 0.000% * 0.0213% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA VAL 83 28.34 +/- 0.71 0.000% * 0.0213% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 985 (0.60, 3.81, 65.84 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 4.24, residual support = 86.9: * O T QG1 VAL 83 - HA VAL 83 2.34 +/- 0.14 99.157% * 99.5865% (0.87 10.00 4.24 86.90) = 99.999% kept QD2 LEU 80 - HA VAL 83 5.61 +/- 0.78 0.705% * 0.0919% (0.80 1.00 0.02 0.02) = 0.001% QG2 ILE 89 - HA VAL 83 7.30 +/- 0.08 0.112% * 0.0286% (0.25 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA VAL 83 9.63 +/- 0.65 0.023% * 0.0472% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 83 17.15 +/- 0.91 0.001% * 0.1108% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 83 15.95 +/- 0.46 0.001% * 0.0472% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 83 18.86 +/- 0.33 0.000% * 0.0877% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 986 (0.08, 3.81, 65.84 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.35, residual support = 86.9: * O T QG2 VAL 83 - HA VAL 83 2.53 +/- 0.29 99.578% * 99.8380% (1.00 10.00 4.35 86.90) = 100.000% kept QD1 ILE 89 - HA VAL 83 6.88 +/- 0.39 0.304% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HA VAL 83 8.24 +/- 0.71 0.118% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.02 A, kept. Peak 987 (3.81, 1.66, 32.03 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 3.97, residual support = 86.9: * O T HA VAL 83 - HB VAL 83 2.95 +/- 0.17 99.992% * 97.8171% (0.90 10.00 3.97 86.90) = 100.000% kept T HA GLU- 100 - HB VAL 83 19.05 +/- 0.80 0.001% * 0.9760% (0.89 10.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB VAL 83 20.87 +/- 0.82 0.001% * 0.9695% (0.89 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB VAL 83 19.23 +/- 0.86 0.001% * 0.1936% (0.18 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB VAL 83 16.30 +/- 0.83 0.004% * 0.0439% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 988 (1.66, 1.66, 32.03 ppm): 1 diagonal assignment: * HB VAL 83 - HB VAL 83 (0.80) kept Peak 989 (0.60, 1.66, 32.03 ppm): 7 chemical-shift based assignments, quality = 0.778, support = 4.3, residual support = 86.9: * O T QG1 VAL 83 - HB VAL 83 2.13 +/- 0.01 86.295% * 99.5865% (0.78 10.00 4.30 86.90) = 99.985% kept QD2 LEU 80 - HB VAL 83 3.48 +/- 0.79 13.565% * 0.0919% (0.72 1.00 0.02 0.02) = 0.015% QG2 ILE 89 - HB VAL 83 6.49 +/- 0.30 0.115% * 0.0286% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB VAL 83 8.51 +/- 0.63 0.023% * 0.0472% (0.37 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 83 17.31 +/- 0.99 0.000% * 0.1108% (0.87 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 83 14.96 +/- 0.52 0.001% * 0.0472% (0.37 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 83 17.89 +/- 0.46 0.000% * 0.0877% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.93 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 = 4.41, residual support = 86.9: * O T QG2 VAL 83 - HB VAL 83 2.13 +/- 0.01 99.794% * 99.8380% (0.90 10.00 4.41 86.90) = 100.000% kept QD1 ILE 89 - HB VAL 83 6.54 +/- 0.68 0.151% * 0.0895% (0.80 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HB VAL 83 7.66 +/- 0.67 0.055% * 0.0725% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 991 (3.81, 0.60, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.24, residual support = 86.9: * O T HA VAL 83 - QG1 VAL 83 2.34 +/- 0.14 99.996% * 99.7372% (0.87 10.00 4.24 86.90) = 100.000% kept HA GLU- 100 - QG1 VAL 83 15.47 +/- 0.62 0.001% * 0.0995% (0.87 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - QG1 VAL 83 15.29 +/- 0.65 0.001% * 0.0447% (0.39 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - QG1 VAL 83 18.97 +/- 0.66 0.000% * 0.0989% (0.86 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QG1 VAL 83 15.45 +/- 0.69 0.001% * 0.0197% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 992 (1.66, 0.60, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.778, support = 4.3, residual support = 86.9: * O T HB VAL 83 - QG1 VAL 83 2.13 +/- 0.01 99.988% * 99.3915% (0.78 10.00 4.30 86.90) = 100.000% kept HD2 LYS+ 74 - QG1 VAL 83 11.45 +/- 0.96 0.005% * 0.0847% (0.66 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG1 VAL 83 13.97 +/- 0.92 0.001% * 0.0416% (0.33 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QG1 VAL 83 12.60 +/- 0.77 0.002% * 0.0219% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 57 - QG1 VAL 83 14.42 +/- 0.69 0.001% * 0.0497% (0.39 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QG1 VAL 83 15.95 +/- 0.74 0.001% * 0.0847% (0.66 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QG1 VAL 83 18.80 +/- 1.17 0.000% * 0.1048% (0.82 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG1 VAL 83 15.43 +/- 0.40 0.001% * 0.0247% (0.19 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG1 VAL 83 19.90 +/- 0.61 0.000% * 0.1070% (0.84 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG1 VAL 83 21.28 +/- 0.55 0.000% * 0.0456% (0.36 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG1 VAL 83 23.41 +/- 0.57 0.000% * 0.0219% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QG1 VAL 83 23.90 +/- 0.65 0.000% * 0.0219% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 2.86 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 = 4.7, residual support = 86.9: * O T QG2 VAL 83 - QG1 VAL 83 2.07 +/- 0.04 99.673% * 99.0399% (0.87 10.00 4.70 86.90) = 99.999% kept T QD1 ILE 89 - QG1 VAL 83 6.78 +/- 0.42 0.088% * 0.8882% (0.78 10.00 0.02 0.02) = 0.001% QD2 LEU 31 - QG1 VAL 83 5.94 +/- 0.76 0.238% * 0.0719% (0.63 1.00 0.02 0.02) = 0.000% Distance limit 2.52 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 = 4.35, residual support = 86.9: * O T HA VAL 83 - QG2 VAL 83 2.53 +/- 0.29 99.986% * 99.7372% (1.00 10.00 4.35 86.90) = 100.000% kept HA GLU- 100 - QG2 VAL 83 14.33 +/- 0.69 0.003% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - QG2 VAL 83 13.62 +/- 0.71 0.006% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - QG2 VAL 83 17.01 +/- 0.63 0.001% * 0.0989% (0.99 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QG2 VAL 83 14.55 +/- 0.59 0.003% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 4.41, residual support = 86.9: * O T HB VAL 83 - QG2 VAL 83 2.13 +/- 0.01 99.975% * 99.3915% (0.90 10.00 4.41 86.90) = 100.000% kept HD2 LYS+ 74 - QG2 VAL 83 9.81 +/- 1.07 0.014% * 0.0847% (0.76 1.00 0.02 0.02) = 0.000% QB ALA 57 - QG2 VAL 83 12.93 +/- 0.66 0.002% * 0.0497% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG2 VAL 83 12.78 +/- 1.11 0.002% * 0.0416% (0.38 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QG2 VAL 83 15.28 +/- 0.71 0.001% * 0.0847% (0.76 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QG2 VAL 83 12.34 +/- 0.68 0.003% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG2 VAL 83 13.47 +/- 0.59 0.002% * 0.0247% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QG2 VAL 83 17.35 +/- 1.08 0.000% * 0.1048% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG2 VAL 83 17.63 +/- 0.52 0.000% * 0.1070% (0.97 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG2 VAL 83 19.08 +/- 0.54 0.000% * 0.0456% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG2 VAL 83 21.21 +/- 0.58 0.000% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QG2 VAL 83 21.72 +/- 0.62 0.000% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 4.7, residual support = 86.9: * O T QG1 VAL 83 - QG2 VAL 83 2.07 +/- 0.04 87.901% * 99.3306% (0.87 10.00 4.70 86.90) = 99.987% kept QD2 LEU 80 - QG2 VAL 83 3.43 +/- 0.82 11.563% * 0.0917% (0.80 1.00 0.02 0.02) = 0.012% T QG2 ILE 89 - QG2 VAL 83 5.24 +/- 0.41 0.370% * 0.2855% (0.25 10.00 0.02 0.02) = 0.001% QD1 LEU 73 - QG2 VAL 83 6.09 +/- 0.55 0.161% * 0.0471% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - QG2 VAL 83 13.15 +/- 0.85 0.002% * 0.1105% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - QG2 VAL 83 11.57 +/- 0.50 0.003% * 0.0471% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 83 14.24 +/- 0.40 0.001% * 0.0875% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 998 (0.08, 0.08, 20.84 ppm): 1 diagonal assignment: * QG2 VAL 83 - QG2 VAL 83 (1.00) kept Peak 999 (3.68, 3.68, 55.33 ppm): 1 diagonal assignment: * HA ALA 84 - HA ALA 84 (0.93) kept Peak 1000 (1.35, 3.68, 55.33 ppm): 17 chemical-shift based assignments, quality = 0.931, support = 2.73, residual support = 17.5: * O T QB ALA 84 - HA ALA 84 2.13 +/- 0.01 99.593% * 99.1332% (0.93 10.00 2.73 17.51) = 100.000% kept HB3 LEU 80 - HA ALA 84 5.71 +/- 0.87 0.383% * 0.0746% (0.70 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 84 10.73 +/- 0.42 0.006% * 0.0948% (0.89 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 84 11.61 +/- 0.34 0.004% * 0.0972% (0.91 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 84 11.80 +/- 0.29 0.003% * 0.1025% (0.96 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 84 11.55 +/- 1.10 0.005% * 0.0229% (0.21 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 84 13.43 +/- 0.40 0.002% * 0.0582% (0.55 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 84 13.28 +/- 0.51 0.002% * 0.0422% (0.40 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 84 17.52 +/- 0.52 0.000% * 0.0858% (0.81 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 84 14.56 +/- 0.45 0.001% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 84 17.39 +/- 0.73 0.000% * 0.0500% (0.47 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA ALA 84 23.87 +/- 0.95 0.000% * 0.1018% (0.96 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 84 19.19 +/- 1.20 0.000% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 84 20.58 +/- 0.32 0.000% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 84 21.48 +/- 0.50 0.000% * 0.0317% (0.30 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 84 22.46 +/- 0.71 0.000% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 84 22.78 +/- 0.93 0.000% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1001 (3.68, 1.35, 18.25 ppm): 5 chemical-shift based assignments, quality = 0.931, support = 2.73, residual support = 17.5: * O T HA ALA 84 - QB ALA 84 2.13 +/- 0.01 99.994% * 99.6067% (0.93 10.00 2.73 17.51) = 100.000% kept HA2 GLY 109 - QB ALA 84 11.91 +/- 0.61 0.003% * 0.0862% (0.81 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QB ALA 84 12.98 +/- 0.38 0.002% * 0.1030% (0.96 1.00 0.02 0.02) = 0.000% HA ILE 119 - QB ALA 84 17.18 +/- 0.36 0.000% * 0.1012% (0.95 1.00 0.02 0.02) = 0.000% HA THR 118 - QB ALA 84 17.45 +/- 0.35 0.000% * 0.1030% (0.96 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1002 (1.35, 1.35, 18.25 ppm): 1 diagonal assignment: * QB ALA 84 - QB ALA 84 (0.93) kept Peak 1003 (4.28, 4.28, 61.37 ppm): 1 diagonal assignment: * HA SER 85 - HA SER 85 (1.00) kept Peak 1004 (3.96, 4.28, 61.37 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 2.28, residual support = 18.1: * O T QB SER 85 - HA SER 85 2.31 +/- 0.08 65.342% * 98.0072% (1.00 10.00 2.28 18.09) = 99.985% kept HA ALA 88 - HA SER 85 2.58 +/- 0.18 34.635% * 0.0272% (0.28 1.00 0.02 0.02) = 0.015% HB THR 94 - HA SER 85 8.93 +/- 0.40 0.020% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% T QB SER 48 - HA SER 85 14.52 +/- 0.57 0.001% * 0.5944% (0.61 10.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HA SER 85 16.55 +/- 0.55 0.000% * 0.4771% (0.49 10.00 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 85 20.39 +/- 0.57 0.000% * 0.3343% (0.34 10.00 0.02 0.02) = 0.000% T QB SER 117 - HA SER 85 20.45 +/- 0.65 0.000% * 0.1512% (0.15 10.00 0.02 0.02) = 0.000% HA SER 48 - HA SER 85 16.72 +/- 0.65 0.000% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA GLN 32 - HA SER 85 20.58 +/- 0.60 0.000% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 85 26.49 +/- 0.60 0.000% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 85 27.42 +/- 0.35 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 85 28.59 +/- 0.89 0.000% * 0.0980% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 85 25.33 +/- 0.70 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1005 (4.28, 3.96, 63.04 ppm): 36 chemical-shift based assignments, quality = 0.999, support = 2.28, residual support = 18.1: * O T HA SER 85 - QB SER 85 2.31 +/- 0.08 96.961% * 91.5897% (1.00 10.00 2.28 18.09) = 99.854% kept HA ASP- 86 - QB SER 85 4.28 +/- 0.17 2.704% * 4.7877% (0.38 1.00 2.79 13.31) = 0.146% HB THR 77 - QB SER 85 8.32 +/- 0.69 0.050% * 0.0916% (1.00 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 48 8.48 +/- 0.26 0.041% * 0.1087% (0.12 10.00 0.02 0.02) = 0.000% HB THR 77 - QB SER 48 6.92 +/- 0.53 0.147% * 0.0223% (0.24 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 85 10.04 +/- 0.44 0.015% * 0.0629% (0.69 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 48 8.09 +/- 0.63 0.060% * 0.0153% (0.17 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 85 15.83 +/- 0.30 0.001% * 0.8978% (0.98 10.00 0.02 0.02) = 0.000% T HA SER 85 - QB SER 48 14.52 +/- 0.57 0.002% * 0.2233% (0.24 10.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 117 13.51 +/- 0.35 0.002% * 0.1385% (0.15 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 85 13.08 +/- 0.29 0.003% * 0.0908% (0.99 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 18.47 +/- 0.55 0.000% * 0.4458% (0.49 10.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 85 23.07 +/- 0.34 0.000% * 0.5555% (0.61 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 48 13.59 +/- 0.12 0.002% * 0.0221% (0.24 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 117 13.72 +/- 0.35 0.002% * 0.0140% (0.15 1.00 0.02 0.02) = 0.000% T HA SER 85 - QB SER 117 20.45 +/- 0.65 0.000% * 0.1413% (0.15 10.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 117 19.65 +/- 0.43 0.000% * 0.0857% (0.09 10.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 48 23.10 +/- 0.35 0.000% * 0.2189% (0.24 10.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 19.10 +/- 0.45 0.000% * 0.0688% (0.08 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 12.65 +/- 0.53 0.004% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 18.65 +/- 0.59 0.000% * 0.0204% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 14.17 +/- 0.36 0.002% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 48 27.34 +/- 0.29 0.000% * 0.1355% (0.15 10.00 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 48 17.70 +/- 0.41 0.000% * 0.0084% (0.09 1.00 0.02 0.02) = 0.000% HB THR 77 - QB SER 117 20.33 +/- 0.62 0.000% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 85 31.54 +/- 3.29 0.000% * 0.0898% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 85 27.02 +/- 1.06 0.000% * 0.0283% (0.31 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 117 21.24 +/- 0.46 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 48 29.98 +/- 3.78 0.000% * 0.0219% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 85 30.40 +/- 2.21 0.000% * 0.0377% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 48 23.57 +/- 1.64 0.000% * 0.0069% (0.08 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 117 25.79 +/- 0.40 0.000% * 0.0097% (0.11 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 48 28.03 +/- 2.74 0.000% * 0.0092% (0.10 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 117 32.00 +/- 2.14 0.000% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 117 26.27 +/- 0.77 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 117 31.04 +/- 1.15 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1006 (3.96, 3.96, 63.04 ppm): 3 diagonal assignments: * QB SER 85 - QB SER 85 (1.00) kept QB SER 48 - QB SER 48 (0.15) kept QB SER 117 - QB SER 117 (0.02) kept Peak 1007 (4.30, 4.30, 57.50 ppm): 1 diagonal assignment: * HA ASP- 86 - HA ASP- 86 (1.00) kept Peak 1008 (2.94, 4.30, 57.50 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.45, residual support = 41.6: * O T HB2 ASP- 86 - HA ASP- 86 3.04 +/- 0.01 99.978% * 99.6568% (1.00 10.00 3.45 41.55) = 100.000% kept HB2 ASN 28 - HA ASP- 86 13.77 +/- 0.55 0.012% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA ASP- 86 16.72 +/- 0.68 0.004% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 86 19.54 +/- 1.20 0.002% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASP- 86 16.62 +/- 0.29 0.004% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 86 25.72 +/- 1.23 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1009 (2.44, 4.30, 57.50 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 41.6: * O T HB3 ASP- 86 - HA ASP- 86 2.60 +/- 0.06 99.967% * 98.9853% (1.00 10.00 2.00 41.55) = 100.000% kept HB3 PHE 45 - HA ASP- 86 11.64 +/- 0.34 0.013% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA ASP- 86 10.97 +/- 0.33 0.018% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 86 18.00 +/- 0.72 0.001% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% T HB3 ASP- 62 - HA ASP- 86 25.94 +/- 0.78 0.000% * 0.7565% (0.76 10.00 0.02 0.02) = 0.000% HB VAL 107 - HA ASP- 86 17.12 +/- 0.34 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA ASP- 86 22.41 +/- 0.94 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 86 22.51 +/- 0.68 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1010 (4.30, 2.94, 40.49 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.45, residual support = 41.6: * O T HA ASP- 86 - HB2 ASP- 86 3.04 +/- 0.01 97.753% * 99.5343% (1.00 10.00 3.45 41.55) = 99.999% kept HA SER 85 - HB2 ASP- 86 5.76 +/- 0.11 2.139% * 0.0374% (0.38 1.00 0.02 13.31) = 0.001% HA ASP- 44 - HB2 ASP- 86 11.27 +/- 0.23 0.038% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ASP- 86 11.17 +/- 0.59 0.042% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 86 12.30 +/- 0.46 0.023% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 ASP- 86 16.33 +/- 0.52 0.004% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB2 ASP- 86 25.94 +/- 1.13 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 86 29.55 +/- 2.54 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 ASP- 86 30.63 +/- 3.61 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 2.82, residual support = 41.6: * O T HB3 ASP- 86 - HB2 ASP- 86 1.75 +/- 0.00 99.990% * 99.6638% (1.00 10.00 2.82 41.55) = 100.000% kept HG3 MET 96 - HB2 ASP- 86 9.01 +/- 0.35 0.006% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 ASP- 86 9.56 +/- 0.32 0.004% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 86 15.77 +/- 0.59 0.000% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 ASP- 86 15.40 +/- 0.32 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 ASP- 86 20.83 +/- 0.88 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 ASP- 86 23.47 +/- 0.78 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 86 20.27 +/- 0.56 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 1013 (4.30, 2.44, 40.49 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 41.6: * O T HA ASP- 86 - HB3 ASP- 86 2.60 +/- 0.06 99.213% * 99.5343% (1.00 10.00 2.00 41.55) = 100.000% kept HA SER 85 - HB3 ASP- 86 5.98 +/- 0.42 0.759% * 0.0374% (0.38 1.00 0.02 13.31) = 0.000% HB THR 77 - HB3 ASP- 86 11.86 +/- 0.87 0.013% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 ASP- 86 12.58 +/- 0.23 0.008% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 86 13.22 +/- 0.84 0.006% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB3 ASP- 86 17.25 +/- 0.93 0.001% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 86 26.68 +/- 1.16 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 86 30.09 +/- 2.64 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 86 31.15 +/- 3.71 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 2.82, residual support = 41.6: * O T HB2 ASP- 86 - HB3 ASP- 86 1.75 +/- 0.00 99.998% * 99.6568% (1.00 10.00 2.82 41.55) = 100.000% kept HB2 ASN 28 - HB3 ASP- 86 11.54 +/- 0.52 0.001% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HB3 ASP- 86 14.84 +/- 0.78 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 86 17.55 +/- 1.21 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASP- 86 15.52 +/- 0.80 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 86 24.22 +/- 1.32 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.48 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 = 66.0: * O T HB2 TRP 87 - HA TRP 87 2.26 +/- 0.01 99.999% * 99.9010% (1.00 10.00 4.31 66.02) = 100.000% kept HB2 PHE 60 - HA TRP 87 16.67 +/- 0.93 0.001% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.09 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 = 66.0: * O T HB3 TRP 87 - HA TRP 87 2.96 +/- 0.01 99.998% * 99.8563% (1.00 10.00 4.26 66.02) = 100.000% kept HG2 GLU- 25 - HA TRP 87 18.09 +/- 0.72 0.002% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA TRP 87 22.93 +/- 0.51 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.08 A, kept. Peak 1019 (4.34, 3.41, 28.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 66.0: * O T HA TRP 87 - HB2 TRP 87 2.26 +/- 0.01 99.996% * 99.8808% (1.00 10.00 4.31 66.02) = 100.000% kept HA LEU 104 - HB2 TRP 87 12.53 +/- 0.43 0.004% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% HA PHE 59 - HB2 TRP 87 17.43 +/- 0.59 0.000% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB2 TRP 87 25.82 +/- 1.11 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 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 = 66.0: * O T HB3 TRP 87 - HB2 TRP 87 1.75 +/- 0.00 100.000% * 99.8563% (1.00 10.00 3.97 66.02) = 100.000% kept HG2 GLU- 25 - HB2 TRP 87 18.00 +/- 0.70 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 TRP 87 21.02 +/- 0.43 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.59 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 = 66.0: * O T HA TRP 87 - HB3 TRP 87 2.96 +/- 0.01 99.988% * 99.3033% (1.00 10.00 4.26 66.02) = 100.000% kept T HA PHE 59 - HB3 TRP 87 17.19 +/- 0.56 0.003% * 0.6424% (0.65 10.00 0.02 0.02) = 0.000% HA LEU 104 - HB3 TRP 87 13.98 +/- 0.40 0.009% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 TRP 87 25.66 +/- 1.09 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 66.0: * O T HB2 TRP 87 - HB3 TRP 87 1.75 +/- 0.00 100.000% * 99.9010% (1.00 10.00 3.97 66.02) = 100.000% kept HB2 PHE 60 - HB3 TRP 87 13.98 +/- 0.88 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 1024 (2.50, 2.50, 28.05 ppm): 1 diagonal assignment: * HB3 TRP 87 - HB3 TRP 87 (1.00) kept Peak 1025 (3.98, 3.98, 52.68 ppm): 1 diagonal assignment: * HA ALA 88 - HA ALA 88 (1.00) kept Peak 1026 (1.31, 3.98, 52.68 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.04, residual support = 11.1: * O T QB ALA 88 - HA ALA 88 2.11 +/- 0.01 99.959% * 99.6403% (1.00 10.00 2.04 11.06) = 100.000% kept QG2 THR 77 - HA ALA 88 8.06 +/- 0.58 0.035% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 88 11.29 +/- 0.82 0.005% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 88 16.15 +/- 0.86 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 88 17.52 +/- 0.44 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 88 22.55 +/- 0.35 0.000% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 88 25.25 +/- 0.87 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 88 20.79 +/- 0.53 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1027 (3.98, 1.31, 16.77 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 2.04, residual support = 11.1: * O T HA ALA 88 - QB ALA 88 2.11 +/- 0.01 99.660% * 97.3461% (1.00 10.00 2.04 11.06) = 100.000% kept QB SER 85 - QB ALA 88 5.47 +/- 0.10 0.332% * 0.0271% (0.28 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QB ALA 88 10.85 +/- 0.17 0.005% * 0.5511% (0.57 10.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB ALA 88 13.84 +/- 0.68 0.001% * 0.8986% (0.92 10.00 0.02 0.02) = 0.000% T HA SER 48 - QB ALA 88 15.81 +/- 0.67 0.001% * 0.8986% (0.92 10.00 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 88 18.34 +/- 0.52 0.000% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB ALA 88 18.24 +/- 0.34 0.000% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 88 18.53 +/- 0.33 0.000% * 0.0436% (0.45 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 88 20.85 +/- 0.41 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QB ALA 88 22.46 +/- 0.32 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 88 23.93 +/- 0.80 0.000% * 0.0271% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.82 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 = 214.6: * O T HB ILE 89 - HA ILE 89 3.00 +/- 0.01 99.769% * 99.6008% (0.80 10.00 5.44 214.56) = 100.000% kept T HB VAL 43 - HA ILE 89 9.51 +/- 0.39 0.103% * 0.2769% (0.22 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - HA ILE 89 10.44 +/- 0.44 0.059% * 0.0346% (0.28 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA ILE 89 10.27 +/- 0.56 0.066% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ILE 89 19.14 +/- 0.46 0.002% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA ILE 89 19.39 +/- 0.40 0.001% * 0.0192% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1031 (0.63, 3.87, 59.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 214.6: * O T QG2 ILE 89 - HA ILE 89 2.19 +/- 0.05 99.982% * 99.9320% (1.00 10.00 6.28 214.56) = 100.000% kept QG1 VAL 83 - HA ILE 89 9.31 +/- 0.18 0.017% * 0.0526% (0.53 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA ILE 89 16.30 +/- 0.65 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1032 (1.22, 3.87, 59.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 214.6: * O T HG12 ILE 89 - HA ILE 89 2.88 +/- 0.18 99.963% * 99.3078% (1.00 10.00 5.86 214.56) = 100.000% kept HG3 LYS+ 111 - HA ILE 89 13.47 +/- 0.87 0.010% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 89 12.23 +/- 0.83 0.022% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 89 21.23 +/- 0.40 0.001% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA ILE 89 19.03 +/- 1.36 0.001% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 89 20.75 +/- 0.96 0.001% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA ILE 89 20.30 +/- 1.10 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 89 20.10 +/- 0.56 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.43 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 = 214.6: * O T HA ILE 89 - HB ILE 89 3.00 +/- 0.01 99.649% * 99.2091% (0.80 10.00 5.44 214.56) = 100.000% kept T HA ILE 89 - HB VAL 43 9.51 +/- 0.39 0.102% * 0.2167% (0.17 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HB ILE 89 8.95 +/- 0.13 0.143% * 0.0681% (0.55 1.00 0.02 0.02) = 0.000% HB THR 39 - HB VAL 43 13.12 +/- 0.50 0.015% * 0.0209% (0.17 1.00 0.02 0.02) = 0.000% HB THR 118 - HB ILE 89 16.38 +/- 0.40 0.004% * 0.0794% (0.64 1.00 0.02 0.02) = 0.000% HB THR 118 - HB VAL 43 12.75 +/- 0.33 0.017% * 0.0173% (0.14 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB VAL 43 13.21 +/- 0.64 0.014% * 0.0149% (0.12 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB ILE 89 14.06 +/- 0.33 0.010% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB VAL 43 14.52 +/- 0.85 0.008% * 0.0217% (0.17 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB VAL 43 11.72 +/- 0.52 0.029% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB THR 39 - HB ILE 89 21.41 +/- 0.52 0.001% * 0.0957% (0.77 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB ILE 89 22.40 +/- 0.76 0.001% * 0.0992% (0.80 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB ILE 89 17.57 +/- 0.54 0.003% * 0.0153% (0.12 1.00 0.02 0.02) = 0.000% QB SER 13 - HB VAL 43 19.89 +/- 1.95 0.001% * 0.0205% (0.17 1.00 0.02 0.02) = 0.000% QB SER 13 - HB ILE 89 25.69 +/- 2.03 0.000% * 0.0938% (0.76 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB VAL 43 17.97 +/- 0.38 0.002% * 0.0043% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1034 (1.74, 1.74, 34.76 ppm): 2 diagonal assignments: * HB ILE 89 - HB ILE 89 (0.64) kept HB VAL 43 - HB VAL 43 (0.04) kept Peak 1035 (0.63, 1.74, 34.76 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.75, residual support = 214.6: * O T QG2 ILE 89 - HB ILE 89 2.10 +/- 0.02 99.769% * 99.5317% (0.80 10.00 5.75 214.56) = 100.000% kept T QG2 ILE 89 - HB VAL 43 6.56 +/- 0.43 0.116% * 0.2174% (0.17 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB ILE 89 6.97 +/- 0.18 0.076% * 0.0524% (0.42 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB VAL 43 8.17 +/- 0.48 0.031% * 0.0114% (0.09 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB VAL 43 10.64 +/- 0.76 0.008% * 0.0335% (0.03 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB ILE 89 16.59 +/- 0.74 0.000% * 0.1536% (0.12 10.00 0.02 0.02) = 0.000% Distance limit 2.92 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 = 5.2, residual support = 214.6: * O T HG12 ILE 89 - HB ILE 89 2.73 +/- 0.16 99.510% * 98.9436% (0.80 10.00 5.20 214.56) = 99.999% kept T HG12 ILE 89 - HB VAL 43 7.57 +/- 0.37 0.237% * 0.2161% (0.17 10.00 0.02 0.02) = 0.001% HG2 LYS+ 74 - HB VAL 43 8.38 +/- 0.64 0.146% * 0.0097% (0.08 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 89 10.86 +/- 0.83 0.027% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB VAL 43 13.08 +/- 0.58 0.009% * 0.0888% (0.07 10.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB ILE 89 15.93 +/- 0.84 0.003% * 0.0981% (0.79 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB VAL 43 10.94 +/- 0.89 0.028% * 0.0081% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 43 11.52 +/- 0.92 0.021% * 0.0105% (0.09 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 89 20.98 +/- 0.47 0.001% * 0.4068% (0.33 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB VAL 43 12.33 +/- 0.35 0.012% * 0.0054% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 89 19.23 +/- 1.08 0.001% * 0.0482% (0.39 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 43 17.07 +/- 0.32 0.002% * 0.0214% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB ILE 89 18.95 +/- 1.16 0.001% * 0.0371% (0.30 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 89 18.21 +/- 0.59 0.001% * 0.0247% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB ILE 89 20.69 +/- 1.20 0.001% * 0.0305% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB VAL 43 19.45 +/- 0.65 0.001% * 0.0067% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1037 (3.87, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 214.6: * O T HA ILE 89 - QG2 ILE 89 2.19 +/- 0.05 99.966% * 99.5272% (1.00 10.00 6.28 214.56) = 100.000% kept HB3 SER 82 - QG2 ILE 89 9.27 +/- 0.11 0.018% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 ILE 89 12.17 +/- 0.35 0.004% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 ILE 89 10.08 +/- 0.20 0.011% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - QG2 ILE 89 17.53 +/- 0.50 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 ILE 89 18.59 +/- 0.66 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 ILE 89 14.83 +/- 0.55 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 ILE 89 20.86 +/- 1.63 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1038 (1.74, 0.63, 17.89 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.75, residual support = 214.6: * O T HB ILE 89 - QG2 ILE 89 2.10 +/- 0.02 99.809% * 99.0138% (0.80 10.00 5.75 214.56) = 100.000% kept T HB VAL 43 - QG2 ILE 89 6.56 +/- 0.43 0.116% * 0.2753% (0.22 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - QG2 ILE 89 7.92 +/- 0.24 0.036% * 0.0344% (0.28 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 ILE 89 7.90 +/- 0.47 0.038% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 99 - QG2 ILE 89 15.47 +/- 0.37 0.001% * 0.4641% (0.38 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QG2 ILE 89 15.76 +/- 0.33 0.001% * 0.1908% (0.15 10.00 0.02 0.02) = 0.000% Distance limit 2.91 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 = 6.2, residual support = 214.6: * O T HG12 ILE 89 - QG2 ILE 89 3.07 +/- 0.16 99.451% * 99.3078% (1.00 10.00 6.20 214.56) = 100.000% kept HG2 LYS+ 74 - QG2 ILE 89 7.87 +/- 0.74 0.475% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QG2 ILE 89 11.55 +/- 0.73 0.039% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG2 ILE 89 17.10 +/- 0.38 0.004% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HG LEU 71 - QG2 ILE 89 15.57 +/- 0.89 0.007% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QG2 ILE 89 15.31 +/- 1.00 0.008% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QG2 ILE 89 14.62 +/- 0.56 0.010% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QG2 ILE 89 15.26 +/- 1.00 0.008% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.04 A, kept. Peak 1041 (3.87, 1.22, 26.04 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 214.6: * O T HA ILE 89 - HG12 ILE 89 2.88 +/- 0.18 99.352% * 98.5945% (1.00 10.00 5.86 214.56) = 99.998% kept T HB THR 39 - HG3 LYS+ 99 7.52 +/- 1.12 0.468% * 0.3859% (0.39 10.00 0.02 0.02) = 0.002% HB3 SER 82 - HG12 ILE 89 10.06 +/- 0.57 0.066% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG3 LYS+ 99 9.68 +/- 1.05 0.088% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% HB THR 118 - HG12 ILE 89 14.71 +/- 0.66 0.006% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% T HA ILE 89 - HG3 LYS+ 99 21.23 +/- 0.40 0.001% * 0.3999% (0.41 10.00 0.02 0.02) = 0.000% HB THR 118 - HG3 LYS+ 99 15.10 +/- 0.37 0.005% * 0.0320% (0.32 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG12 ILE 89 15.39 +/- 0.29 0.004% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - HG12 ILE 89 20.38 +/- 0.52 0.001% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG12 ILE 89 21.50 +/- 0.73 0.001% * 0.0986% (1.00 1.00 0.02 0.02) = 0.000% QB SER 13 - HG3 LYS+ 99 19.65 +/- 2.14 0.001% * 0.0378% (0.38 1.00 0.02 0.02) = 0.000% HA GLN 30 - HG12 ILE 89 17.63 +/- 0.59 0.002% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 30 - HG3 LYS+ 99 15.47 +/- 1.22 0.005% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB SER 13 - HG12 ILE 89 25.96 +/- 1.94 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG3 LYS+ 99 24.14 +/- 0.79 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 LYS+ 99 29.12 +/- 0.55 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.93 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 = 0.707, support = 5.31, residual support = 209.4: * O T HB ILE 89 - HG12 ILE 89 2.73 +/- 0.16 30.338% * 87.7475% (0.80 10.00 5.20 214.56) = 86.762% kept O T HB2 LYS+ 99 - HG3 LYS+ 99 2.65 +/- 0.32 41.783% * 6.8572% (0.06 10.00 6.44 175.37) = 9.338% kept O HB3 LYS+ 99 - HG3 LYS+ 99 2.85 +/- 0.23 27.792% * 4.3053% (0.15 1.00 5.16 175.37) = 3.900% kept T HB VAL 43 - HG12 ILE 89 7.57 +/- 0.37 0.069% * 0.2440% (0.22 10.00 0.02 0.02) = 0.001% T HB VAL 43 - HG3 LYS+ 99 13.08 +/- 0.58 0.003% * 0.0989% (0.09 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 11.37 +/- 0.51 0.006% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 10.78 +/- 0.42 0.008% * 0.0192% (0.18 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 17.39 +/- 0.37 0.000% * 0.1691% (0.15 10.00 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 20.98 +/- 0.47 0.000% * 0.3559% (0.32 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 17.82 +/- 0.84 0.000% * 0.1236% (0.11 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 17.18 +/- 0.42 0.000% * 0.0411% (0.38 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 26.17 +/- 0.63 0.000% * 0.0078% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.83 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 = 0.997, support = 6.18, residual support = 213.9: * O T QG2 ILE 89 - HG12 ILE 89 3.07 +/- 0.16 67.143% * 98.8728% (1.00 10.00 6.20 214.56) = 99.688% kept QD1 LEU 104 - HG3 LYS+ 99 3.61 +/- 0.57 32.537% * 0.6379% (0.06 1.00 2.06 18.76) = 0.312% QG1 VAL 83 - HG12 ILE 89 7.66 +/- 0.47 0.309% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% T QG2 ILE 89 - HG3 LYS+ 99 17.10 +/- 0.38 0.002% * 0.4010% (0.41 10.00 0.02 0.02) = 0.000% QD1 LEU 104 - HG12 ILE 89 14.86 +/- 0.81 0.006% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 99 17.18 +/- 0.64 0.002% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 89.8: * O T HB2 GLN 90 - HA GLN 90 2.66 +/- 0.16 99.942% * 98.5005% (0.78 10.00 3.96 89.85) = 99.999% kept T HB3 GLU- 79 - HA GLN 90 9.99 +/- 1.60 0.057% * 1.1636% (0.93 10.00 0.02 0.02) = 0.001% HB3 GLU- 29 - HA GLN 90 20.81 +/- 1.29 0.001% * 0.1164% (0.93 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLN 90 19.94 +/- 1.05 0.001% * 0.0746% (0.59 1.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLN 90 24.29 +/- 0.66 0.000% * 0.1206% (0.96 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 90 28.35 +/- 0.42 0.000% * 0.0243% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 4.34 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 = 89.8: * O T HB3 GLN 90 - HA GLN 90 2.83 +/- 0.25 98.063% * 99.0333% (0.82 10.00 3.96 89.85) = 99.998% kept QB LYS+ 81 - HA GLN 90 5.84 +/- 0.83 1.652% * 0.1063% (0.88 1.00 0.02 0.02) = 0.002% HB2 MET 92 - HA GLN 90 7.80 +/- 0.04 0.246% * 0.0577% (0.48 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 90 12.10 +/- 0.63 0.018% * 0.1094% (0.90 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 90 13.55 +/- 0.67 0.010% * 0.1122% (0.93 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 90 16.00 +/- 1.14 0.004% * 0.0719% (0.59 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 90 17.53 +/- 1.01 0.002% * 0.0767% (0.63 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 90 17.84 +/- 0.65 0.002% * 0.0671% (0.55 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 90 19.18 +/- 0.60 0.001% * 0.0767% (0.63 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLN 90 21.09 +/- 0.95 0.001% * 0.0906% (0.75 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 90 20.71 +/- 1.19 0.001% * 0.0366% (0.30 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLN 90 27.46 +/- 0.48 0.000% * 0.0990% (0.82 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 90 29.09 +/- 1.23 0.000% * 0.0624% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 89.8: * O T QG GLN 90 - HA GLN 90 2.51 +/- 0.51 99.924% * 99.3855% (0.88 10.00 3.31 89.85) = 100.000% kept HG3 MET 92 - HA GLN 90 9.18 +/- 0.28 0.066% * 0.0171% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLN 90 12.69 +/- 0.99 0.008% * 0.1098% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 90 18.49 +/- 1.57 0.001% * 0.1048% (0.93 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 90 19.07 +/- 0.64 0.001% * 0.0627% (0.55 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 90 23.59 +/- 1.43 0.000% * 0.1106% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 90 23.53 +/- 1.81 0.000% * 0.1086% (0.96 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLN 90 19.81 +/- 1.17 0.001% * 0.0247% (0.22 1.00 0.02 0.02) = 0.000% QB MET 11 - HA GLN 90 30.99 +/- 2.79 0.000% * 0.0761% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.04 A, kept. Peak 1049 (4.46, 2.15, 31.73 ppm): 10 chemical-shift based assignments, quality = 0.785, support = 3.96, residual support = 89.8: * O T HA GLN 90 - HB2 GLN 90 2.66 +/- 0.16 99.932% * 98.8405% (0.78 10.00 3.96 89.85) = 100.000% kept T HA GLN 90 - HB3 GLU- 79 9.99 +/- 1.60 0.057% * 0.7153% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 14.50 +/- 0.68 0.004% * 0.0931% (0.74 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 19.78 +/- 0.76 0.001% * 0.0999% (0.79 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLU- 79 17.16 +/- 0.77 0.002% * 0.0355% (0.28 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 90 18.35 +/- 0.40 0.001% * 0.0491% (0.39 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 19.31 +/- 0.54 0.001% * 0.0674% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 15.84 +/- 1.06 0.002% * 0.0156% (0.12 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 21.54 +/- 0.64 0.000% * 0.0723% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 21.04 +/- 0.56 0.000% * 0.0113% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1050 (2.15, 2.15, 31.73 ppm): 2 diagonal assignments: * HB2 GLN 90 - HB2 GLN 90 (0.64) kept HB3 GLU- 79 - HB3 GLU- 79 (0.55) kept Peak 1051 (1.87, 2.15, 31.73 ppm): 26 chemical-shift based assignments, quality = 0.669, support = 3.99, residual support = 89.8: * O T HB3 GLN 90 - HB2 GLN 90 1.75 +/- 0.00 99.822% * 96.7995% (0.67 10.00 3.99 89.85) = 100.000% kept QB LYS+ 81 - HB2 GLN 90 5.74 +/- 1.30 0.133% * 0.1039% (0.72 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 GLU- 79 6.80 +/- 0.34 0.031% * 0.0752% (0.52 1.00 0.02 1.40) = 0.000% T HB3 GLN 90 - HB3 GLU- 79 11.75 +/- 1.94 0.002% * 0.7005% (0.48 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLN 90 8.24 +/- 0.49 0.010% * 0.0564% (0.39 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 GLN 90 13.06 +/- 0.86 0.001% * 0.1070% (0.74 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 GLU- 79 12.80 +/- 0.87 0.001% * 0.0543% (0.37 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 90 15.26 +/- 0.46 0.000% * 0.1096% (0.76 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 GLU- 79 17.04 +/- 0.62 0.000% * 0.0774% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 GLU- 79 16.62 +/- 0.97 0.000% * 0.0641% (0.44 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB3 GLU- 79 16.07 +/- 0.98 0.000% * 0.0408% (0.28 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 GLN 90 17.69 +/- 0.86 0.000% * 0.0703% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 GLU- 79 18.24 +/- 0.60 0.000% * 0.0793% (0.55 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HB2 GLN 90 29.09 +/- 0.57 0.000% * 0.9680% (0.67 10.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 GLN 90 18.77 +/- 0.82 0.000% * 0.0656% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLN 90 19.60 +/- 1.02 0.000% * 0.0750% (0.52 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 GLU- 79 18.66 +/- 1.29 0.000% * 0.0509% (0.35 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 90 20.58 +/- 0.93 0.000% * 0.0750% (0.52 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 GLN 90 22.89 +/- 0.94 0.000% * 0.0886% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB3 GLU- 79 21.55 +/- 0.82 0.000% * 0.0475% (0.33 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 GLU- 79 23.34 +/- 0.83 0.000% * 0.0543% (0.37 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 90 22.82 +/- 0.87 0.000% * 0.0358% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB3 GLU- 79 26.27 +/- 0.95 0.000% * 0.0701% (0.48 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB3 GLU- 79 22.34 +/- 0.98 0.000% * 0.0259% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB3 GLU- 79 27.73 +/- 0.68 0.000% * 0.0441% (0.30 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 GLN 90 31.36 +/- 1.03 0.000% * 0.0610% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.27, 2.15, 31.73 ppm): 18 chemical-shift based assignments, quality = 0.718, support = 3.63, residual support = 89.8: * O T QG GLN 90 - HB2 GLN 90 2.37 +/- 0.12 99.879% * 96.7466% (0.72 10.00 3.63 89.85) = 99.999% kept T QG GLN 90 - HB3 GLU- 79 9.33 +/- 2.78 0.083% * 0.7002% (0.52 10.00 0.02 0.02) = 0.001% T HB2 GLU- 29 - HB3 GLU- 79 12.84 +/- 1.09 0.005% * 0.1738% (0.13 10.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLN 90 9.65 +/- 0.47 0.024% * 0.0166% (0.12 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 79 13.00 +/- 0.61 0.004% * 0.0774% (0.57 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLN 90 15.11 +/- 0.72 0.002% * 0.1069% (0.79 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB3 GLU- 79 25.32 +/- 3.30 0.000% * 0.5363% (0.40 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 79 16.48 +/- 0.98 0.001% * 0.0739% (0.55 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLU- 79 18.02 +/- 1.62 0.001% * 0.0765% (0.57 1.00 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB2 GLN 90 21.68 +/- 1.20 0.000% * 0.2402% (0.18 10.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLU- 79 19.62 +/- 1.20 0.000% * 0.0779% (0.58 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLN 90 20.92 +/- 1.35 0.000% * 0.1020% (0.76 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 79 16.68 +/- 1.78 0.001% * 0.0120% (0.09 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 GLN 90 33.11 +/- 2.88 0.000% * 0.7410% (0.55 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLN 90 20.92 +/- 0.77 0.000% * 0.0611% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB2 GLN 90 25.73 +/- 1.75 0.000% * 0.1057% (0.78 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB2 GLN 90 25.75 +/- 1.30 0.000% * 0.1076% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 79 22.45 +/- 0.55 0.000% * 0.0442% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.04 A, kept. Peak 1053 (4.46, 1.87, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.819, support = 3.96, residual support = 89.8: * O T HA GLN 90 - HB3 GLN 90 2.83 +/- 0.25 99.984% * 99.7400% (0.82 10.00 3.96 89.85) = 100.000% kept HA ALA 110 - HB3 GLN 90 14.31 +/- 1.02 0.008% * 0.0939% (0.77 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 90 17.33 +/- 0.67 0.002% * 0.0495% (0.41 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLN 90 19.93 +/- 0.88 0.001% * 0.1009% (0.83 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLN 90 15.06 +/- 1.02 0.005% * 0.0157% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.58 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 = 89.8: * O T HB2 GLN 90 - HB3 GLN 90 1.75 +/- 0.00 99.998% * 98.2851% (0.67 10.00 3.99 89.85) = 100.000% kept T HB3 GLU- 79 - HB3 GLN 90 11.75 +/- 1.94 0.002% * 1.1611% (0.79 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 GLN 90 21.96 +/- 1.82 0.000% * 0.1161% (0.79 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 GLN 90 20.99 +/- 1.61 0.000% * 0.0744% (0.51 1.00 0.02 0.02) = 0.000% QB GLU- 36 - HB3 GLN 90 24.93 +/- 1.06 0.000% * 0.1203% (0.82 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 38 - HB3 GLN 90 28.86 +/- 0.75 0.000% * 0.2429% (0.17 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1055 (1.87, 1.87, 31.73 ppm): 1 diagonal assignment: * HB3 GLN 90 - HB3 GLN 90 (0.70) kept Peak 1056 (2.27, 1.87, 31.73 ppm): 9 chemical-shift based assignments, quality = 0.749, support = 3.63, residual support = 89.8: * O T QG GLN 90 - HB3 GLN 90 2.40 +/- 0.14 99.978% * 99.3855% (0.75 10.00 3.63 89.85) = 100.000% kept HG3 MET 92 - HB3 GLN 90 10.12 +/- 0.28 0.019% * 0.0171% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLN 90 14.57 +/- 0.81 0.002% * 0.1098% (0.83 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLN 90 20.26 +/- 1.49 0.000% * 0.1048% (0.79 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLN 90 20.27 +/- 0.82 0.000% * 0.0627% (0.47 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLN 90 25.15 +/- 1.56 0.000% * 0.1106% (0.83 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLN 90 25.34 +/- 1.74 0.000% * 0.1086% (0.82 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLN 90 20.98 +/- 1.58 0.000% * 0.0247% (0.19 1.00 0.02 0.02) = 0.000% QB MET 11 - HB3 GLN 90 32.60 +/- 2.65 0.000% * 0.0761% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.93 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 = 89.8: * O T HA GLN 90 - QG GLN 90 2.51 +/- 0.51 99.944% * 99.7400% (0.88 10.00 3.31 89.85) = 100.000% kept HA ALA 110 - QG GLN 90 12.86 +/- 1.31 0.024% * 0.0939% (0.83 1.00 0.02 0.02) = 0.000% HA VAL 107 - QG GLN 90 13.69 +/- 1.88 0.026% * 0.0157% (0.14 1.00 0.02 0.02) = 0.000% HA PHE 55 - QG GLN 90 17.51 +/- 0.66 0.002% * 0.1009% (0.89 1.00 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 90 15.11 +/- 0.41 0.004% * 0.0495% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.57 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 = 89.8: * O T HB2 GLN 90 - QG GLN 90 2.37 +/- 0.12 99.916% * 97.8434% (0.72 10.00 3.63 89.85) = 99.999% kept T HB3 GLU- 79 - QG GLN 90 9.33 +/- 2.78 0.083% * 1.1559% (0.85 10.00 0.02 0.02) = 0.001% T HG3 GLU- 29 - QG GLN 90 17.85 +/- 2.01 0.001% * 0.7411% (0.54 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - QG GLN 90 18.69 +/- 2.17 0.001% * 0.1156% (0.85 1.00 0.02 0.02) = 0.000% QB GLU- 36 - QG GLN 90 21.70 +/- 1.03 0.000% * 0.1198% (0.88 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG GLN 90 25.37 +/- 0.57 0.000% * 0.0242% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.02 A, kept. Peak 1059 (1.87, 2.27, 34.07 ppm): 13 chemical-shift based assignments, quality = 0.749, support = 3.63, residual support = 89.8: * O T HB3 GLN 90 - QG GLN 90 2.40 +/- 0.14 90.537% * 98.5216% (0.75 10.00 3.63 89.85) = 99.988% kept QB LYS+ 81 - QG GLN 90 4.75 +/- 2.13 9.214% * 0.1058% (0.80 1.00 0.02 0.02) = 0.011% T HB2 MET 92 - QG GLN 90 8.08 +/- 1.36 0.218% * 0.5741% (0.44 10.00 0.02 0.02) = 0.001% QB LYS+ 106 - QG GLN 90 11.01 +/- 1.46 0.021% * 0.1089% (0.83 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG GLN 90 13.43 +/- 0.74 0.004% * 0.1116% (0.85 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG GLN 90 15.79 +/- 1.20 0.001% * 0.0668% (0.51 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLN 90 15.94 +/- 1.58 0.001% * 0.0763% (0.58 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG GLN 90 15.77 +/- 0.74 0.001% * 0.0715% (0.54 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG GLN 90 17.50 +/- 1.42 0.001% * 0.0763% (0.58 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG GLN 90 19.01 +/- 1.36 0.000% * 0.0901% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLN 90 19.78 +/- 0.80 0.000% * 0.0364% (0.28 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG GLN 90 24.54 +/- 0.58 0.000% * 0.0985% (0.75 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG GLN 90 26.74 +/- 0.82 0.000% * 0.0621% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1060 (2.27, 2.27, 34.07 ppm): 1 diagonal assignment: * QG GLN 90 - QG GLN 90 (0.80) kept Peak 1061 (4.49, 4.49, 51.73 ppm): 1 diagonal assignment: * HA ALA 91 - HA ALA 91 (1.00) kept Peak 1062 (1.25, 4.49, 51.73 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.24, residual support = 12.3: * O T QB ALA 91 - HA ALA 91 2.15 +/- 0.01 99.981% * 98.3255% (1.00 10.00 2.24 12.28) = 100.000% kept QG2 ILE 56 - HA ALA 91 9.24 +/- 0.42 0.017% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA ALA 91 15.85 +/- 0.77 0.001% * 0.2189% (0.22 10.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ALA 91 13.81 +/- 0.70 0.001% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% T QG2 THR 39 - HA ALA 91 23.27 +/- 0.45 0.000% * 0.9833% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA ALA 91 19.69 +/- 0.41 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ALA 91 22.90 +/- 0.65 0.000% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ALA 91 24.69 +/- 1.25 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ALA 91 26.41 +/- 0.47 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 91 30.57 +/- 1.13 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1063 (4.49, 1.25, 21.56 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 2.24, residual support = 12.3: * O T HA ALA 91 - QB ALA 91 2.15 +/- 0.01 99.876% * 99.0540% (1.00 10.00 2.24 12.28) = 100.000% kept HA VAL 107 - QB ALA 91 10.79 +/- 1.29 0.011% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 91 9.21 +/- 1.29 0.045% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG2 THR 23 7.62 +/- 0.22 0.051% * 0.0096% (0.10 1.00 0.02 2.31) = 0.000% HA PRO 52 - QB ALA 91 10.07 +/- 0.94 0.012% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG2 THR 39 12.94 +/- 0.64 0.002% * 0.0432% (0.44 1.00 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 23 15.85 +/- 0.77 0.001% * 0.1041% (0.11 10.00 0.02 0.02) = 0.000% HA TRP 27 - QB ALA 91 16.13 +/- 0.35 0.001% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 39 23.27 +/- 0.45 0.000% * 0.4678% (0.47 10.00 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 39 16.77 +/- 0.23 0.000% * 0.0451% (0.46 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 39 19.65 +/- 0.43 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 23 21.32 +/- 0.47 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 39 23.59 +/- 0.49 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 23 20.35 +/- 0.66 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 23 20.38 +/- 0.60 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 1064 (1.25, 1.25, 21.56 ppm): 3 diagonal assignments: * QB ALA 91 - QB ALA 91 (1.00) kept QG2 THR 39 - QG2 THR 39 (0.47) kept QG2 THR 23 - QG2 THR 23 (0.02) kept Peak 1065 (5.07, 3.58, 50.24 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 5.31, residual support = 130.8: * O T HA PRO 93 - HD2 PRO 93 3.98 +/- 0.00 100.000% *100.0000% (0.73 10.00 5.31 130.84) = 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 = 0.726, support = 5.4, residual support = 130.8: * O T HB2 PRO 93 - HD2 PRO 93 4.02 +/- 0.06 60.942% * 99.2584% (0.73 10.00 5.40 130.84) = 99.979% kept HG3 PRO 52 - HD2 PRO 93 4.44 +/- 0.51 36.957% * 0.0306% (0.22 1.00 0.02 1.21) = 0.019% HB VAL 108 - HD2 PRO 93 7.47 +/- 0.65 1.727% * 0.0795% (0.58 1.00 0.02 0.02) = 0.002% HB2 ARG+ 54 - HD2 PRO 93 10.47 +/- 0.89 0.256% * 0.0861% (0.63 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD2 PRO 93 12.15 +/- 0.56 0.086% * 0.0306% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 PRO 93 14.63 +/- 0.47 0.026% * 0.0562% (0.41 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 PRO 93 22.46 +/- 0.73 0.002% * 0.2760% (0.20 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 PRO 93 21.75 +/- 0.52 0.002% * 0.0562% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 PRO 93 27.29 +/- 0.11 0.001% * 0.0483% (0.35 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 93 28.13 +/- 1.64 0.001% * 0.0373% (0.27 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 93 36.02 +/- 3.30 0.000% * 0.0408% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1067 (1.81, 3.58, 50.24 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 4.0, residual support = 130.8: * O T HG2 PRO 93 - HD2 PRO 93 2.30 +/- 0.00 98.649% * 99.4388% (0.73 10.00 4.00 130.84) = 100.000% kept HB3 PRO 52 - HD2 PRO 93 4.77 +/- 0.36 1.349% * 0.0307% (0.22 1.00 0.02 1.21) = 0.000% QB LYS+ 65 - HD2 PRO 93 18.10 +/- 0.42 0.000% * 0.0831% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 PRO 93 18.38 +/- 0.47 0.000% * 0.0892% (0.65 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 93 17.24 +/- 0.23 0.001% * 0.0563% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 93 20.79 +/- 0.34 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 93 20.47 +/- 0.54 0.000% * 0.0722% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 PRO 93 22.24 +/- 0.46 0.000% * 0.0796% (0.58 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 PRO 93 20.25 +/- 0.53 0.000% * 0.0307% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 PRO 93 22.52 +/- 1.14 0.000% * 0.0276% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1068 (3.58, 3.58, 50.24 ppm): 1 diagonal assignment: * HD2 PRO 93 - HD2 PRO 93 (0.53) kept Peak 1069 (3.34, 3.58, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.651, support = 4.0, residual support = 130.8: * O T HD3 PRO 93 - HD2 PRO 93 1.75 +/- 0.00 99.898% * 98.6805% (0.65 10.00 4.00 130.84) = 100.000% kept HB3 CYS 53 - HD2 PRO 93 6.63 +/- 1.04 0.056% * 0.1091% (0.72 1.00 0.02 0.02) = 0.000% QB PHE 55 - HD2 PRO 93 7.71 +/- 1.38 0.043% * 0.0881% (0.58 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 93 10.28 +/- 0.71 0.003% * 0.0579% (0.38 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 93 11.95 +/- 0.88 0.001% * 0.1100% (0.73 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HD2 PRO 93 23.81 +/- 0.72 0.000% * 0.9545% (0.63 10.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 1070 (5.07, 3.34, 50.24 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.31, residual support = 130.8: * O T HA PRO 93 - HD3 PRO 93 3.79 +/- 0.00 99.997% * 99.8223% (0.90 10.00 5.31 130.84) = 100.000% kept T HA PRO 93 - HD3 PRO 68 21.44 +/- 0.57 0.003% * 0.1777% (0.16 10.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1071 (2.06, 3.34, 50.24 ppm): 22 chemical-shift based assignments, quality = 0.869, support = 5.23, residual support = 125.1: * O T HB2 PRO 93 - HD3 PRO 93 3.59 +/- 0.18 33.246% * 95.1516% (0.90 10.00 5.40 130.84) = 95.579% kept HG3 PRO 52 - HD3 PRO 93 3.18 +/- 0.50 66.353% * 2.2026% (0.28 1.00 1.50 1.21) = 4.416% kept T HB2 ARG+ 54 - HD3 PRO 93 9.39 +/- 1.00 0.187% * 0.8254% (0.78 10.00 0.02 0.02) = 0.005% HB VAL 108 - HD3 PRO 93 8.96 +/- 0.74 0.140% * 0.0762% (0.72 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 93 12.07 +/- 0.51 0.024% * 0.0294% (0.28 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 68 15.38 +/- 1.87 0.010% * 0.0636% (0.06 10.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 93 15.49 +/- 0.41 0.005% * 0.0539% (0.51 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 68 12.65 +/- 1.04 0.018% * 0.0096% (0.09 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 93 22.18 +/- 0.77 0.001% * 0.2646% (0.25 10.00 0.02 0.02) = 0.000% T HB2 PRO 93 - HD3 PRO 68 20.76 +/- 0.53 0.001% * 0.1693% (0.16 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 68 20.01 +/- 2.88 0.002% * 0.0696% (0.07 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 68 17.97 +/- 0.93 0.002% * 0.0471% (0.04 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HD3 PRO 68 22.91 +/- 0.78 0.000% * 0.1469% (0.14 10.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 93 27.63 +/- 1.70 0.000% * 0.3571% (0.34 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 93 21.65 +/- 0.54 0.001% * 0.0539% (0.51 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 68 16.45 +/- 0.46 0.003% * 0.0096% (0.09 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 93 35.64 +/- 3.42 0.000% * 0.3912% (0.37 10.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 68 17.60 +/- 1.39 0.003% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 68 15.88 +/- 0.35 0.004% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HD3 PRO 68 22.14 +/- 1.19 0.001% * 0.0136% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 93 28.11 +/- 0.13 0.000% * 0.0463% (0.44 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HD3 PRO 68 26.04 +/- 1.05 0.000% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.887, support = 3.95, residual support = 128.7: * O T HG2 PRO 93 - HD3 PRO 93 2.91 +/- 0.00 78.692% * 88.9398% (0.90 10.00 4.00 130.84) = 98.371% kept T HB3 PRO 52 - HD3 PRO 93 4.06 +/- 0.25 11.242% * 10.2941% (0.28 10.00 0.75 1.21) = 1.627% kept QB LYS+ 66 - HD3 PRO 68 4.39 +/- 0.48 9.060% * 0.0142% (0.14 1.00 0.02 0.02) = 0.002% QB LYS+ 65 - HD3 PRO 68 6.60 +/- 0.90 0.827% * 0.0132% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 68 9.46 +/- 1.38 0.100% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 68 11.30 +/- 0.49 0.024% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 68 11.04 +/- 1.44 0.037% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HD3 PRO 93 17.97 +/- 0.35 0.001% * 0.0743% (0.75 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 68 13.75 +/- 1.15 0.008% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 PRO 93 18.65 +/- 0.45 0.001% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HD3 PRO 68 21.88 +/- 0.82 0.000% * 0.1583% (0.16 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 93 18.25 +/- 0.25 0.001% * 0.0504% (0.51 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 93 20.89 +/- 0.51 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 93 21.78 +/- 0.31 0.000% * 0.0821% (0.83 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 68 17.23 +/- 1.17 0.002% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 93 22.42 +/- 0.49 0.000% * 0.0712% (0.72 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 93 21.01 +/- 0.48 0.001% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 68 18.45 +/- 1.36 0.001% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 93 22.05 +/- 1.14 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HD3 PRO 68 25.43 +/- 0.93 0.000% * 0.0489% (0.05 10.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1073 (3.58, 3.34, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.651, support = 4.0, residual support = 130.8: * O T HD2 PRO 93 - HD3 PRO 93 1.75 +/- 0.00 99.997% * 99.5607% (0.65 10.00 4.00 130.84) = 100.000% kept HA THR 77 - HD3 PRO 93 10.35 +/- 0.46 0.002% * 0.1230% (0.80 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 93 18.96 +/- 0.62 0.000% * 0.0996% (0.65 1.00 0.02 0.02) = 0.000% T HD2 PRO 93 - HD3 PRO 68 23.81 +/- 0.72 0.000% * 0.1772% (0.12 10.00 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 68 22.80 +/- 0.41 0.000% * 0.0177% (0.12 1.00 0.02 0.02) = 0.000% HA THR 77 - HD3 PRO 68 25.29 +/- 0.49 0.000% * 0.0219% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1074 (3.34, 3.34, 50.24 ppm): 2 diagonal assignments: * HD3 PRO 93 - HD3 PRO 93 (0.80) kept HD3 PRO 68 - HD3 PRO 68 (0.14) kept Peak 1075 (5.07, 5.07, 63.17 ppm): 1 diagonal assignment: * HA PRO 93 - HA PRO 93 (1.00) kept Peak 1076 (2.06, 5.07, 63.17 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 130.8: * O T HB2 PRO 93 - HA PRO 93 2.35 +/- 0.13 99.410% * 99.2584% (1.00 10.00 5.98 130.84) = 100.000% kept HG3 PRO 52 - HA PRO 93 6.58 +/- 0.65 0.415% * 0.0306% (0.31 1.00 0.02 1.21) = 0.000% HB VAL 108 - HA PRO 93 7.57 +/- 1.06 0.150% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA PRO 93 10.92 +/- 0.94 0.013% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA PRO 93 11.78 +/- 0.72 0.008% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA PRO 93 14.09 +/- 0.51 0.002% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HA PRO 93 18.59 +/- 0.72 0.000% * 0.2760% (0.28 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA PRO 93 17.97 +/- 0.49 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA PRO 93 24.69 +/- 0.17 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 93 24.51 +/- 1.62 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 93 32.54 +/- 3.16 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1077 (1.81, 5.07, 63.17 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 130.8: * O T HG2 PRO 93 - HA PRO 93 3.97 +/- 0.00 97.573% * 99.4388% (1.00 10.00 5.31 130.84) = 99.999% kept HB3 PRO 52 - HA PRO 93 7.46 +/- 0.31 2.307% * 0.0307% (0.31 1.00 0.02 1.21) = 0.001% HG12 ILE 103 - HA PRO 93 15.11 +/- 0.30 0.032% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HA PRO 93 16.16 +/- 0.38 0.022% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 93 16.71 +/- 0.54 0.018% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 93 17.23 +/- 0.52 0.015% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 93 19.08 +/- 0.26 0.008% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA PRO 93 18.81 +/- 0.48 0.009% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 93 19.30 +/- 0.59 0.008% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA PRO 93 19.28 +/- 0.94 0.008% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1078 (3.58, 5.07, 63.17 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.31, residual support = 130.8: * O T HD2 PRO 93 - HA PRO 93 3.98 +/- 0.00 98.604% * 99.7770% (0.73 10.00 5.31 130.84) = 99.998% kept HA THR 77 - HA PRO 93 8.19 +/- 0.42 1.368% * 0.1232% (0.90 1.00 0.02 0.02) = 0.002% HB2 TRP 27 - HA PRO 93 15.59 +/- 0.47 0.028% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.42 A, kept. Peak 1079 (3.34, 5.07, 63.17 ppm): 6 chemical-shift based assignments, quality = 0.891, support = 5.28, residual support = 130.0: * O T HD3 PRO 93 - HA PRO 93 3.79 +/- 0.00 79.483% * 96.3898% (0.90 10.00 5.31 130.84) = 99.394% kept HB3 CYS 53 - HA PRO 93 5.13 +/- 0.88 19.211% * 2.4278% (0.99 1.00 0.46 0.02) = 0.605% QB PHE 55 - HA PRO 93 8.87 +/- 1.16 0.692% * 0.0861% (0.80 1.00 0.02 0.02) = 0.001% HB2 PHE 59 - HA PRO 93 9.03 +/- 0.99 0.539% * 0.0565% (0.53 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA PRO 93 12.22 +/- 0.63 0.073% * 0.1075% (1.00 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HA PRO 93 21.44 +/- 0.57 0.003% * 0.9323% (0.87 10.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.05 A, kept. Peak 1081 (2.06, 2.06, 34.10 ppm): 2 diagonal assignments: * HB2 PRO 93 - HB2 PRO 93 (1.00) kept HG3 GLN 30 - HG3 GLN 30 (0.02) kept Peak 1082 (1.81, 2.06, 34.10 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 130.8: * O T HG2 PRO 93 - HB2 PRO 93 2.89 +/- 0.20 98.534% * 99.0260% (1.00 10.00 5.40 130.84) = 99.997% kept T HB3 PRO 52 - HB2 PRO 93 6.29 +/- 0.36 1.022% * 0.3056% (0.31 10.00 0.02 1.21) = 0.003% HB2 LEU 71 - HG3 GLN 30 8.06 +/- 0.79 0.272% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG3 GLN 30 9.20 +/- 0.66 0.114% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% T HB3 GLN 17 - HG3 GLN 30 12.09 +/- 1.51 0.025% * 0.0215% (0.02 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 PRO 93 15.07 +/- 0.39 0.005% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 93 15.81 +/- 0.48 0.004% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 93 16.34 +/- 0.36 0.003% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 93 18.03 +/- 0.46 0.002% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 PRO 93 19.25 +/- 0.53 0.001% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 93 19.99 +/- 0.36 0.001% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 93 18.34 +/- 0.66 0.002% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HB2 PRO 93 18.73 +/- 1.27 0.002% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HG3 GLN 30 21.85 +/- 0.78 0.001% * 0.0772% (0.08 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 GLN 30 16.43 +/- 1.00 0.003% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 GLN 30 17.09 +/- 0.62 0.003% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 GLN 30 15.89 +/- 0.61 0.004% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 GLN 30 17.43 +/- 0.81 0.002% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 GLN 30 23.44 +/- 0.99 0.000% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 GLN 30 25.34 +/- 0.85 0.000% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.06 A, kept. Peak 1083 (3.58, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 130.8: * O T HD2 PRO 93 - HB2 PRO 93 4.02 +/- 0.06 96.447% * 99.6822% (0.73 10.00 5.40 130.84) = 99.999% kept HA THR 77 - HB2 PRO 93 9.96 +/- 0.61 0.454% * 0.1231% (0.90 1.00 0.02 0.02) = 0.001% HB2 TRP 27 - HG3 GLN 30 7.36 +/- 0.63 3.050% * 0.0078% (0.06 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HB2 PRO 93 17.10 +/- 0.62 0.017% * 0.0997% (0.73 1.00 0.02 0.02) = 0.000% HA THR 77 - HG3 GLN 30 15.64 +/- 0.65 0.029% * 0.0096% (0.07 1.00 0.02 0.02) = 0.000% T HD2 PRO 93 - HG3 GLN 30 22.46 +/- 0.73 0.003% * 0.0777% (0.06 10.00 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1084 (3.34, 2.06, 34.10 ppm): 12 chemical-shift based assignments, quality = 0.896, support = 5.39, residual support = 130.7: * O T HD3 PRO 93 - HB2 PRO 93 3.59 +/- 0.18 49.184% * 97.4649% (0.90 10.00 5.40 130.84) = 99.886% kept HB3 CYS 53 - HB2 PRO 93 3.76 +/- 1.17 48.177% * 0.1077% (0.99 1.00 0.02 0.02) = 0.108% QB PHE 55 - HB2 PRO 93 7.04 +/- 1.10 1.679% * 0.0870% (0.80 1.00 0.02 0.02) = 0.003% T HD2 ARG+ 54 - HB2 PRO 93 10.27 +/- 0.67 0.091% * 1.0868% (1.00 10.00 0.02 0.02) = 0.002% HB2 PHE 59 - HB2 PRO 93 7.66 +/- 0.96 0.856% * 0.0572% (0.53 1.00 0.02 0.02) = 0.001% T HD3 PRO 68 - HB2 PRO 93 20.76 +/- 0.53 0.002% * 0.9427% (0.87 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG3 GLN 30 17.97 +/- 0.93 0.004% * 0.0735% (0.07 10.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HG3 GLN 30 22.18 +/- 0.77 0.001% * 0.0759% (0.07 10.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 GLN 30 25.14 +/- 1.65 0.000% * 0.0847% (0.08 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 GLN 30 19.53 +/- 0.86 0.002% * 0.0084% (0.08 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 GLN 30 19.21 +/- 1.42 0.003% * 0.0045% (0.04 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 GLN 30 22.49 +/- 0.83 0.001% * 0.0068% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1085 (5.07, 1.81, 24.81 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.31, residual support = 130.8: * O T HA PRO 93 - HG2 PRO 93 3.97 +/- 0.00 100.000% *100.0000% (1.00 10.00 5.31 130.84) = 100.000% kept Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1086 (2.06, 1.81, 24.81 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 130.8: * O T HB2 PRO 93 - HG2 PRO 93 2.89 +/- 0.20 96.437% * 98.7141% (1.00 10.00 5.40 130.84) = 99.990% kept T HG3 PRO 52 - HG2 PRO 93 5.28 +/- 0.65 3.043% * 0.3047% (0.31 10.00 0.02 1.21) = 0.010% HB VAL 108 - HG2 PRO 93 7.73 +/- 0.72 0.317% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG2 PRO 93 9.95 +/- 0.63 0.069% * 0.3047% (0.31 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 PRO 93 9.24 +/- 0.74 0.117% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 PRO 93 12.69 +/- 0.46 0.015% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 PRO 93 21.85 +/- 0.78 0.001% * 0.2745% (0.28 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 PRO 93 21.06 +/- 0.51 0.001% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 PRO 93 26.50 +/- 0.21 0.000% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 93 26.84 +/- 1.64 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 93 34.68 +/- 3.27 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1087 (1.81, 1.81, 24.81 ppm): 1 diagonal assignment: * HG2 PRO 93 - HG2 PRO 93 (1.00) kept Peak 1088 (3.58, 1.81, 24.81 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 4.0, residual support = 130.8: * O T HD2 PRO 93 - HG2 PRO 93 2.30 +/- 0.00 99.994% * 99.7770% (0.73 10.00 4.00 130.84) = 100.000% kept HA THR 77 - HG2 PRO 93 11.92 +/- 0.40 0.005% * 0.1232% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HG2 PRO 93 19.37 +/- 0.52 0.000% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.896, support = 4.0, residual support = 130.7: * O T HD3 PRO 93 - HG2 PRO 93 2.91 +/- 0.00 92.177% * 96.3900% (0.90 10.00 4.00 130.84) = 99.916% kept HB3 CYS 53 - HG2 PRO 93 5.78 +/- 1.02 2.912% * 2.4276% (0.99 1.00 0.46 0.02) = 0.079% QB PHE 55 - HG2 PRO 93 6.14 +/- 1.34 4.641% * 0.0861% (0.80 1.00 0.02 0.02) = 0.004% HB2 PHE 59 - HG2 PRO 93 8.15 +/- 0.79 0.229% * 0.0565% (0.53 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 PRO 93 10.73 +/- 0.75 0.040% * 0.1075% (1.00 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 PRO 93 21.88 +/- 0.82 0.001% * 0.9323% (0.87 10.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1090 (4.95, 4.95, 63.38 ppm): 1 diagonal assignment: * HA THR 94 - HA THR 94 (1.00) kept Peak 1091 (3.95, 4.95, 63.38 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T HB THR 94 - HA THR 94 3.05 +/- 0.02 99.843% * 99.2375% (0.84 10.00 2.43 25.27) = 100.000% kept QB SER 85 - HA THR 94 12.24 +/- 0.28 0.024% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% QB SER 117 - HA THR 94 11.38 +/- 0.36 0.038% * 0.0488% (0.41 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA THR 94 10.47 +/- 0.33 0.062% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% QB SER 48 - HA THR 94 13.93 +/- 0.36 0.011% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HA THR 94 14.02 +/- 0.27 0.011% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA THR 94 16.23 +/- 0.37 0.004% * 0.1188% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA THR 94 16.30 +/- 0.46 0.004% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA THR 94 18.85 +/- 0.27 0.002% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA THR 94 21.75 +/- 0.70 0.001% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.16 A, kept. Peak 1092 (1.19, 4.95, 63.38 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.95, residual support = 25.3: * O T QG2 THR 94 - HA THR 94 2.44 +/- 0.11 99.971% * 99.7175% (1.00 10.00 2.95 25.27) = 100.000% kept HG13 ILE 103 - HA THR 94 10.29 +/- 0.24 0.018% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HA THR 94 12.83 +/- 0.53 0.005% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA THR 94 13.37 +/- 1.03 0.005% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA THR 94 18.16 +/- 0.78 0.001% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1093 (4.95, 3.95, 72.97 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T HA THR 94 - HB THR 94 3.05 +/- 0.02 99.852% * 99.9751% (0.84 10.00 2.43 25.27) = 100.000% kept HA LYS+ 74 - HB THR 94 9.07 +/- 0.30 0.148% * 0.0249% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1094 (3.95, 3.95, 72.97 ppm): 1 diagonal assignment: * HB THR 94 - HB THR 94 (0.70) kept Peak 1095 (1.19, 3.95, 72.97 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T QG2 THR 94 - HB THR 94 2.16 +/- 0.01 99.990% * 99.7175% (0.84 10.00 2.43 25.27) = 100.000% kept HG13 ILE 103 - HB THR 94 10.29 +/- 0.35 0.009% * 0.0308% (0.26 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB THR 94 15.65 +/- 0.58 0.001% * 0.0995% (0.83 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB THR 94 16.03 +/- 1.09 0.001% * 0.0798% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB THR 94 17.67 +/- 0.86 0.000% * 0.0724% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1096 (4.95, 1.19, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.95, residual support = 25.3: * O T HA THR 94 - QG2 THR 94 2.44 +/- 0.11 99.935% * 99.9751% (1.00 10.00 2.95 25.27) = 100.000% kept HA LYS+ 74 - QG2 THR 94 8.45 +/- 0.33 0.065% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1097 (3.95, 1.19, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T HB THR 94 - QG2 THR 94 2.16 +/- 0.01 99.949% * 99.2375% (0.84 10.00 2.43 25.27) = 100.000% kept QB SER 85 - QG2 THR 94 8.42 +/- 0.18 0.029% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% QB SER 117 - QG2 THR 94 10.55 +/- 0.37 0.007% * 0.0488% (0.41 1.00 0.02 0.02) = 0.000% QB SER 48 - QG2 THR 94 12.23 +/- 0.33 0.003% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 THR 94 10.63 +/- 0.23 0.007% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 120 - QG2 THR 94 14.54 +/- 0.34 0.001% * 0.1188% (1.00 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 THR 94 13.72 +/- 0.24 0.002% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QG2 THR 94 14.02 +/- 0.43 0.001% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QG2 THR 94 16.63 +/- 0.33 0.000% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QG2 THR 94 18.52 +/- 0.80 0.000% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 1098 (1.19, 1.19, 21.81 ppm): 1 diagonal assignment: * QG2 THR 94 - QG2 THR 94 (1.00) kept Peak 1099 (5.96, 5.96, 55.53 ppm): 1 diagonal assignment: * HA PHE 95 - HA PHE 95 (1.00) kept Peak 1100 (3.20, 5.96, 55.53 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.44, residual support = 73.5: * O T HB2 PHE 95 - HA PHE 95 3.06 +/- 0.02 100.000% *100.0000% (1.00 10.00 3.44 73.54) = 100.000% kept Distance limit 3.65 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 2.63 +/- 0.08 99.992% * 99.8670% (1.00 10.00 4.00 73.54) = 100.000% kept HG2 GLN 116 - HA PHE 95 12.85 +/- 0.37 0.007% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HA PHE 95 20.90 +/- 0.46 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 3.06 +/- 0.02 100.000% *100.0000% (1.00 10.00 3.44 73.54) = 100.000% kept Distance limit 3.73 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% * 99.8670% (1.00 10.00 3.31 73.54) = 100.000% kept HG2 GLN 116 - HB2 PHE 95 10.54 +/- 0.42 0.002% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 PHE 95 23.85 +/- 0.48 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 1105 (5.96, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.0, residual support = 73.5: * O T HA PHE 95 - HB3 PHE 95 2.63 +/- 0.08 100.000% *100.0000% (1.00 10.00 4.00 73.54) = 100.000% kept Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1106 (3.20, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.31, residual support = 73.5: * O T HB2 PHE 95 - HB3 PHE 95 1.75 +/- 0.00 100.000% *100.0000% (1.00 10.00 3.31 73.54) = 100.000% kept Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 1107 (2.54, 2.54, 40.96 ppm): 1 diagonal assignment: * HB3 PHE 95 - HB3 PHE 95 (1.00) kept Peak 1108 (5.31, 5.31, 54.03 ppm): 1 diagonal assignment: * HA MET 96 - HA MET 96 (0.96) kept Peak 1109 (2.21, 5.31, 54.03 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HB2 MET 96 - HA MET 96 3.06 +/- 0.01 98.771% * 99.6213% (0.98 10.00 5.00 115.55) = 99.999% kept HB2 ASP- 105 - HA MET 96 6.43 +/- 0.32 1.191% * 0.0410% (0.40 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA MET 96 12.53 +/- 0.20 0.021% * 0.0761% (0.75 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 96 14.92 +/- 0.49 0.007% * 0.0723% (0.71 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 96 16.02 +/- 0.32 0.005% * 0.0644% (0.63 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA MET 96 16.84 +/- 0.51 0.004% * 0.0684% (0.67 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA MET 96 20.67 +/- 0.45 0.001% * 0.0564% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 3.42 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 2.64 +/- 0.04 99.986% * 99.7402% (0.98 10.00 5.00 115.55) = 100.000% kept HB2 LEU 40 - HA MET 96 11.81 +/- 0.40 0.013% * 0.0799% (0.78 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 96 22.40 +/- 1.35 0.000% * 0.0865% (0.85 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA MET 96 18.84 +/- 0.51 0.001% * 0.0249% (0.24 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 96 29.67 +/- 2.78 0.000% * 0.0685% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 3.33 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 3.07 +/- 0.59 99.988% * 99.6261% (0.98 10.00 4.44 115.55) = 100.000% kept T HB2 PRO 52 - HA MET 96 14.83 +/- 0.32 0.012% * 0.3739% (0.37 10.00 0.02 0.02) = 0.000% Distance limit 3.78 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 2.62 +/- 0.44 99.479% * 99.7437% (0.59 10.00 4.44 115.55) = 100.000% kept HB3 TRP 87 - HA MET 96 6.80 +/- 0.24 0.513% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA MET 96 15.01 +/- 0.85 0.004% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA MET 96 15.82 +/- 0.43 0.003% * 0.0457% (0.27 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA MET 96 20.11 +/- 0.88 0.001% * 0.1374% (0.82 1.00 0.02 0.02) = 0.000% Distance limit 4.11 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 3.06 +/- 0.01 99.710% * 99.9773% (0.98 10.00 5.00 115.55) = 100.000% kept HA PHE 72 - HB2 MET 96 8.15 +/- 0.36 0.290% * 0.0227% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1114 (2.21, 2.21, 36.87 ppm): 1 diagonal assignment: * HB2 MET 96 - HB2 MET 96 (1.00) kept Peak 1115 (1.93, 2.21, 36.87 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 115.5: * O T HB3 MET 96 - HB2 MET 96 1.75 +/- 0.00 99.999% * 99.7402% (1.00 10.00 5.00 115.55) = 100.000% kept HB2 LEU 40 - HB2 MET 96 11.45 +/- 0.43 0.001% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 MET 96 20.27 +/- 1.42 0.000% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB2 MET 96 19.34 +/- 0.48 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 MET 96 27.64 +/- 2.85 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.42 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 2.58 +/- 0.35 99.997% * 99.6261% (1.00 10.00 4.44 115.55) = 100.000% kept T HB2 PRO 52 - HB2 MET 96 15.70 +/- 0.33 0.003% * 0.3739% (0.38 10.00 0.02 0.02) = 0.000% Distance limit 3.88 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 2.70 +/- 0.25 99.116% * 99.7437% (0.61 10.00 4.44 115.55) = 100.000% kept HB3 TRP 87 - HB2 MET 96 6.12 +/- 0.21 0.878% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 MET 96 17.91 +/- 0.90 0.001% * 0.1374% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 MET 96 15.62 +/- 0.84 0.003% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 MET 96 17.87 +/- 0.35 0.001% * 0.0457% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1118 (5.31, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HA MET 96 - HB3 MET 96 2.64 +/- 0.04 99.956% * 99.9773% (0.98 10.00 5.00 115.55) = 100.000% kept HA PHE 72 - HB3 MET 96 9.62 +/- 0.34 0.044% * 0.0227% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.63 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 99.993% * 99.6213% (1.00 10.00 5.00 115.55) = 100.000% kept HB2 ASP- 105 - HB3 MET 96 9.05 +/- 0.33 0.005% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB3 MET 96 13.44 +/- 0.32 0.000% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 96 13.91 +/- 0.39 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 96 15.83 +/- 0.56 0.000% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 MET 96 16.55 +/- 0.68 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 MET 96 18.32 +/- 0.47 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.46 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 2.77 +/- 0.19 99.995% * 99.6261% (1.00 10.00 4.44 115.55) = 100.000% kept T HB2 PRO 52 - HB3 MET 96 14.57 +/- 0.25 0.005% * 0.3739% (0.38 10.00 0.02 0.02) = 0.000% Distance limit 3.73 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 2.93 +/- 0.09 94.831% * 99.7437% (0.61 10.00 4.44 115.55) = 99.998% kept HB3 TRP 87 - HB3 MET 96 4.78 +/- 0.19 5.162% * 0.0366% (0.22 1.00 0.02 0.02) = 0.002% HG2 GLU- 36 - HB3 MET 96 19.52 +/- 0.85 0.001% * 0.1374% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB3 MET 96 16.00 +/- 0.82 0.004% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 MET 96 17.62 +/- 0.36 0.002% * 0.0457% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1123 (5.31, 2.61, 32.67 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.44, residual support = 115.5: * O T HA MET 96 - HG2 MET 96 3.07 +/- 0.59 99.833% * 99.6779% (0.98 10.00 4.44 115.55) = 100.000% kept T HA MET 96 - HB2 PRO 52 14.83 +/- 0.32 0.012% * 0.2928% (0.29 10.00 0.02 0.02) = 0.000% HA PHE 72 - HG2 MET 96 10.08 +/- 0.59 0.151% * 0.0226% (0.22 1.00 0.02 0.02) = 0.000% HA PHE 72 - HB2 PRO 52 18.67 +/- 0.61 0.003% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.24 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 2.58 +/- 0.35 99.812% * 99.2205% (1.00 10.00 4.44 115.55) = 100.000% kept HB2 ASP- 105 - HG2 MET 96 8.62 +/- 0.83 0.162% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% T HB2 MET 96 - HB2 PRO 52 15.70 +/- 0.33 0.003% * 0.2915% (0.29 10.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 MET 96 13.23 +/- 0.43 0.007% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 MET 96 13.86 +/- 0.62 0.005% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG2 MET 96 16.10 +/- 0.45 0.002% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 PRO 52 14.08 +/- 0.52 0.005% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 MET 96 17.40 +/- 0.93 0.001% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 MET 96 18.83 +/- 0.91 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 PRO 52 16.86 +/- 0.57 0.002% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB2 PRO 52 19.98 +/- 0.91 0.001% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB2 PRO 52 22.00 +/- 0.80 0.000% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 PRO 52 26.32 +/- 0.72 0.000% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 PRO 52 28.95 +/- 0.71 0.000% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1125 (1.93, 2.61, 32.67 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.5: * O T HB3 MET 96 - HG2 MET 96 2.77 +/- 0.19 99.237% * 99.3732% (1.00 10.00 4.44 115.55) = 100.000% kept HB3 ARG+ 54 - HB2 PRO 52 6.60 +/- 0.85 0.737% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 96 11.75 +/- 0.56 0.020% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% T HB3 MET 96 - HB2 PRO 52 14.57 +/- 0.25 0.005% * 0.2919% (0.29 10.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HG2 MET 96 22.16 +/- 1.59 0.000% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG2 MET 96 21.09 +/- 0.72 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG2 MET 96 29.15 +/- 3.01 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 PRO 52 24.29 +/- 0.75 0.000% * 0.0234% (0.24 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 PRO 52 27.91 +/- 1.71 0.000% * 0.0253% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 52 36.28 +/- 3.49 0.000% * 0.0201% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1126 (2.61, 2.61, 32.67 ppm): 2 diagonal assignments: * HG2 MET 96 - HG2 MET 96 (1.00) kept HB2 PRO 52 - HB2 PRO 52 (0.11) kept Peak 1127 (2.47, 2.61, 32.67 ppm): 10 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 115.5: * O T HG3 MET 96 - HG2 MET 96 1.75 +/- 0.00 99.909% * 99.2819% (0.61 10.00 4.00 115.55) = 100.000% kept HB3 TRP 87 - HG2 MET 96 5.87 +/- 0.52 0.089% * 0.0364% (0.22 1.00 0.02 0.02) = 0.000% T HG3 MET 96 - HB2 PRO 52 16.97 +/- 0.41 0.000% * 0.2916% (0.18 10.00 0.02 0.02) = 0.000% T HB3 ASP- 62 - HB2 PRO 52 14.98 +/- 0.97 0.000% * 0.1071% (0.07 10.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 MET 96 18.27 +/- 1.11 0.000% * 0.1367% (0.84 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 PRO 52 14.40 +/- 0.82 0.000% * 0.0134% (0.08 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG2 MET 96 17.38 +/- 0.81 0.000% * 0.0364% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HG2 MET 96 18.73 +/- 0.79 0.000% * 0.0455% (0.28 1.00 0.02 0.02) = 0.000% HB3 TRP 87 - HB2 PRO 52 14.85 +/- 0.30 0.000% * 0.0107% (0.07 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 PRO 52 32.19 +/- 1.21 0.000% * 0.0402% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1128 (5.31, 2.47, 32.67 ppm): 2 chemical-shift based assignments, quality = 0.595, support = 4.44, residual support = 115.5: * O T HA MET 96 - HG3 MET 96 2.62 +/- 0.44 99.933% * 99.9773% (0.59 10.00 4.44 115.55) = 100.000% kept HA PHE 72 - HG3 MET 96 9.98 +/- 0.61 0.067% * 0.0227% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.18 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 2.70 +/- 0.25 99.757% * 99.6213% (0.61 10.00 4.44 115.55) = 100.000% kept HB2 ASP- 105 - HG3 MET 96 7.94 +/- 0.60 0.222% * 0.0410% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 MET 96 12.85 +/- 0.49 0.009% * 0.0761% (0.46 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 MET 96 13.55 +/- 0.65 0.007% * 0.0723% (0.44 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 MET 96 16.52 +/- 0.54 0.002% * 0.0644% (0.39 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 MET 96 17.35 +/- 0.79 0.002% * 0.0684% (0.42 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 MET 96 19.41 +/- 0.80 0.001% * 0.0564% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.94 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 2.93 +/- 0.09 99.963% * 99.7402% (0.61 10.00 4.44 115.55) = 100.000% kept HB2 LEU 40 - HG3 MET 96 11.34 +/- 0.71 0.035% * 0.0799% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HG3 MET 96 22.23 +/- 1.52 0.001% * 0.0865% (0.53 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG3 MET 96 21.04 +/- 0.50 0.001% * 0.0249% (0.15 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG3 MET 96 29.19 +/- 2.95 0.000% * 0.0685% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1131 (2.61, 2.47, 32.67 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 115.5: * O T HG2 MET 96 - HG3 MET 96 1.75 +/- 0.00 100.000% * 99.6261% (0.61 10.00 4.00 115.55) = 100.000% kept T HB2 PRO 52 - HG3 MET 96 16.97 +/- 0.41 0.000% * 0.3739% (0.23 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1132 (2.47, 2.47, 32.67 ppm): 1 diagonal assignment: * HG3 MET 96 - HG3 MET 96 (0.37) kept Peak 1133 (5.36, 5.36, 56.63 ppm): 1 diagonal assignment: * HA PHE 97 - HA PHE 97 (1.00) kept Peak 1134 (2.99, 5.36, 56.63 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.89, residual support = 62.6: * O T HB2 PHE 97 - HA PHE 97 3.03 +/- 0.05 99.102% * 99.7149% (1.00 10.00 2.89 62.62) = 100.000% kept QE LYS+ 99 - HA PHE 97 7.46 +/- 0.60 0.525% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA PHE 97 8.53 +/- 0.57 0.220% * 0.0724% (0.73 1.00 0.02 11.01) = 0.000% HB3 PHE 60 - HA PHE 97 9.45 +/- 0.92 0.133% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 97 13.61 +/- 0.55 0.013% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA PHE 97 15.13 +/- 0.57 0.007% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.85 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 2.67 +/- 0.17 99.971% * 99.7224% (0.95 10.00 3.44 62.62) = 100.000% kept HB2 GLU- 100 - HA PHE 97 11.01 +/- 0.32 0.022% * 0.0766% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA PHE 97 15.05 +/- 0.44 0.003% * 0.0881% (0.84 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA PHE 97 15.85 +/- 0.69 0.003% * 0.0945% (0.90 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA PHE 97 18.14 +/- 0.77 0.001% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.29 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 3.03 +/- 0.05 100.000% *100.0000% (1.00 10.00 2.89 62.62) = 100.000% kept Distance limit 3.65 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 99.998% * 99.7224% (0.95 10.00 3.31 62.62) = 100.000% kept HB2 GLU- 100 - HB2 PHE 97 11.67 +/- 0.65 0.001% * 0.0766% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 PHE 97 13.41 +/- 0.42 0.001% * 0.0881% (0.84 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PHE 97 16.00 +/- 0.85 0.000% * 0.0945% (0.90 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HB2 PHE 97 20.02 +/- 0.72 0.000% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 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 2.67 +/- 0.17 100.000% *100.0000% (0.95 10.00 3.44 62.62) = 100.000% kept Distance limit 3.42 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 99.938% * 99.7149% (0.95 10.00 3.31 62.62) = 100.000% kept QE LYS+ 99 - HB3 PHE 97 6.59 +/- 0.70 0.049% * 0.0410% (0.39 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HB3 PHE 97 8.21 +/- 0.67 0.011% * 0.0724% (0.69 1.00 0.02 11.01) = 0.000% HB3 PHE 60 - HB3 PHE 97 10.83 +/- 0.92 0.002% * 0.0525% (0.50 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 PHE 97 16.21 +/- 0.60 0.000% * 0.0995% (0.94 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 PHE 97 15.44 +/- 0.64 0.000% * 0.0197% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.54 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 = 83.8: * O T QB LEU 98 - HA LEU 98 2.23 +/- 0.06 99.921% * 99.2568% (0.87 10.00 4.97 83.81) = 100.000% kept HD3 LYS+ 121 - HA LEU 98 11.14 +/- 2.11 0.019% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LEU 98 8.21 +/- 0.49 0.045% * 0.0226% (0.20 1.00 0.02 0.40) = 0.000% HB3 LEU 73 - HA LEU 98 11.73 +/- 1.11 0.006% * 0.0177% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LEU 98 12.38 +/- 0.49 0.004% * 0.0226% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LEU 98 16.18 +/- 0.29 0.001% * 0.1142% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LEU 98 17.04 +/- 0.60 0.001% * 0.1104% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LEU 98 16.11 +/- 0.78 0.001% * 0.0694% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LEU 98 14.24 +/- 1.00 0.002% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LEU 98 16.35 +/- 0.31 0.001% * 0.0602% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LEU 98 15.68 +/- 0.41 0.001% * 0.0353% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LEU 98 17.49 +/- 1.24 0.000% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 98 20.75 +/- 2.34 0.000% * 0.0694% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 98 19.45 +/- 0.78 0.000% * 0.0226% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.97 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 = 0.989, support = 4.5, residual support = 82.5: * T QD1 LEU 98 - HA LEU 98 3.04 +/- 0.43 73.767% * 95.6112% (1.00 10.00 4.53 83.81) = 98.415% kept QD2 LEU 104 - HA LEU 98 3.88 +/- 0.64 26.207% * 4.3340% (0.31 1.00 2.94 4.47) = 1.585% kept QG2 ILE 19 - HA LEU 98 12.50 +/- 0.42 0.018% * 0.0359% (0.38 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 98 14.17 +/- 0.51 0.008% * 0.0189% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 1.0, support = 4.39, residual support = 83.8: * T QD2 LEU 98 - HA LEU 98 3.66 +/- 0.41 96.724% * 98.8770% (1.00 10.00 4.39 83.81) = 99.997% kept QG2 VAL 41 - HA LEU 98 6.70 +/- 0.31 2.887% * 0.0935% (0.95 1.00 0.02 11.87) = 0.003% T QD1 LEU 80 - HA LEU 98 15.35 +/- 1.13 0.022% * 0.9888% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 98 9.77 +/- 0.88 0.366% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.38 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 = 83.8: * O T HA LEU 98 - QB LEU 98 2.23 +/- 0.06 100.000% *100.0000% (0.87 10.00 4.97 83.81) = 100.000% kept Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1147 (1.41, 1.41, 47.50 ppm): 1 diagonal assignment: * QB LEU 98 - QB LEU 98 (0.75) kept Peak 1148 (0.71, 1.41, 47.50 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.55, residual support = 83.8: * O T QD1 LEU 98 - QB LEU 98 2.11 +/- 0.16 99.303% * 99.3996% (0.87 10.00 3.55 83.81) = 100.000% kept QD2 LEU 104 - QB LEU 98 5.03 +/- 0.55 0.681% * 0.0307% (0.27 1.00 0.02 4.47) = 0.000% T QG2 ILE 19 - QB LEU 98 9.83 +/- 0.54 0.011% * 0.3731% (0.33 10.00 0.02 0.02) = 0.000% T QD1 ILE 19 - QB LEU 98 11.25 +/- 0.57 0.005% * 0.1967% (0.17 10.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1149 (0.55, 1.41, 47.50 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.44, residual support = 83.8: * O T QD2 LEU 98 - QB LEU 98 2.04 +/- 0.17 98.431% * 98.0516% (0.87 10.00 3.44 83.81) = 99.985% kept T QG2 VAL 41 - QB LEU 98 4.46 +/- 0.42 1.553% * 0.9275% (0.82 10.00 0.02 11.87) = 0.015% T QD1 LEU 80 - QB LEU 98 12.39 +/- 1.01 0.003% * 0.9805% (0.87 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QB LEU 98 9.54 +/- 0.93 0.013% * 0.0403% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.01 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 = 4.53, residual support = 83.8: * T HA LEU 98 - QD1 LEU 98 3.04 +/- 0.43 100.000% *100.0000% (1.00 10.00 4.53 83.81) = 100.000% kept Distance limit 3.20 A violated in 0 structures by 0.08 A, kept. Peak 1151 (1.41, 0.71, 25.69 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 3.55, residual support = 83.8: * O T QB LEU 98 - QD1 LEU 98 2.11 +/- 0.16 99.863% * 98.1517% (0.87 10.00 3.55 83.81) = 100.000% kept T HG LEU 80 - QD1 LEU 98 12.11 +/- 1.07 0.004% * 0.5508% (0.49 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 98 7.80 +/- 0.67 0.071% * 0.0224% (0.20 1.00 0.02 0.40) = 0.000% T HG12 ILE 19 - QD1 LEU 98 13.09 +/- 0.78 0.002% * 0.6863% (0.61 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 98 11.43 +/- 1.70 0.010% * 0.1132% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 98 8.74 +/- 0.99 0.031% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 LEU 98 11.53 +/- 0.47 0.004% * 0.1092% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 98 12.56 +/- 0.44 0.003% * 0.1129% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 98 13.19 +/- 0.63 0.002% * 0.0595% (0.53 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 98 11.67 +/- 0.76 0.004% * 0.0282% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 98 12.28 +/- 0.62 0.003% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 98 13.47 +/- 0.64 0.002% * 0.0349% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 98 17.59 +/- 2.04 0.000% * 0.0686% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 98 17.27 +/- 0.79 0.000% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.88 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 = 3.01, residual support = 83.8: * O T QD2 LEU 98 - QD1 LEU 98 2.05 +/- 0.05 99.605% * 98.8770% (1.00 10.00 3.01 83.81) = 100.000% kept QG2 VAL 41 - QD1 LEU 98 5.35 +/- 0.49 0.377% * 0.0935% (0.95 1.00 0.02 11.87) = 0.000% T QD1 LEU 80 - QD1 LEU 98 10.79 +/- 0.97 0.006% * 0.9888% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD1 LEU 98 9.62 +/- 0.92 0.011% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1154 (5.51, 0.55, 25.87 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.39, residual support = 83.8: * T HA LEU 98 - QD2 LEU 98 3.66 +/- 0.41 99.977% * 99.4301% (1.00 10.00 4.39 83.81) = 100.000% kept T HA LEU 98 - QD1 LEU 80 15.35 +/- 1.13 0.023% * 0.5699% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 4.33 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 = 0.797, support = 3.73, residual support = 83.8: * O T QB LEU 98 - QD2 LEU 98 2.04 +/- 0.17 48.920% * 57.3460% (0.87 10.00 3.44 83.81) = 82.013% kept O T HB2 LEU 80 - QD1 LEU 80 2.67 +/- 0.34 11.981% * 36.5711% (0.55 10.00 5.06 83.60) = 12.809% kept O HG LEU 80 - QD1 LEU 80 2.11 +/- 0.01 38.839% * 4.5595% (0.28 1.00 4.94 83.60) = 5.177% kept HB VAL 42 - QD2 LEU 98 5.59 +/- 0.35 0.124% * 0.0131% (0.20 1.00 0.02 0.40) = 0.000% T HB2 LEU 80 - QD2 LEU 98 10.68 +/- 0.44 0.002% * 0.6380% (0.97 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 80 8.06 +/- 1.29 0.021% * 0.0378% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD2 LEU 98 6.58 +/- 1.05 0.069% * 0.0102% (0.15 1.00 0.02 0.02) = 0.000% T QB LEU 98 - QD1 LEU 80 12.39 +/- 1.01 0.001% * 0.3287% (0.50 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 98 11.55 +/- 1.84 0.003% * 0.0661% (1.00 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD2 LEU 98 10.42 +/- 0.36 0.003% * 0.0660% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 80 8.18 +/- 1.28 0.018% * 0.0058% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 98 10.82 +/- 0.71 0.002% * 0.0401% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD2 LEU 98 10.98 +/- 0.96 0.002% * 0.0322% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 98 10.12 +/- 0.67 0.003% * 0.0165% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 LEU 80 11.14 +/- 1.06 0.002% * 0.0230% (0.35 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD2 LEU 98 10.33 +/- 0.49 0.003% * 0.0131% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 98 12.51 +/- 0.30 0.001% * 0.0348% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 98 11.72 +/- 0.35 0.001% * 0.0204% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 98 15.92 +/- 1.84 0.000% * 0.0401% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 80 13.50 +/- 0.89 0.001% * 0.0199% (0.30 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 80 13.10 +/- 1.20 0.001% * 0.0117% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 80 13.91 +/- 1.57 0.001% * 0.0094% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 80 16.67 +/- 1.98 0.000% * 0.0230% (0.35 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 80 13.35 +/- 1.27 0.001% * 0.0075% (0.11 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 98 15.06 +/- 0.68 0.000% * 0.0131% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 80 21.61 +/- 2.06 0.000% * 0.0379% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 80 18.00 +/- 1.53 0.000% * 0.0075% (0.11 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 80 18.13 +/- 1.51 0.000% * 0.0075% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.61 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 = 3.01, residual support = 83.8: * O T QD1 LEU 98 - QD2 LEU 98 2.05 +/- 0.05 99.689% * 98.8641% (1.00 10.00 3.01 83.81) = 100.000% kept T QD2 LEU 104 - QD2 LEU 98 6.31 +/- 0.38 0.137% * 0.3051% (0.31 10.00 0.02 4.47) = 0.000% T QD1 LEU 98 - QD1 LEU 80 10.79 +/- 0.97 0.006% * 0.5667% (0.57 10.00 0.02 0.02) = 0.000% QG2 ILE 19 - QD1 LEU 80 7.06 +/- 0.93 0.090% * 0.0213% (0.22 1.00 0.02 0.02) = 0.000% QG2 ILE 19 - QD2 LEU 98 7.86 +/- 0.41 0.033% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 80 8.25 +/- 0.94 0.033% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 98 9.40 +/- 0.45 0.011% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 80 16.09 +/- 1.17 0.001% * 0.1749% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1157 (0.55, 0.55, 25.87 ppm): 2 diagonal assignments: * QD2 LEU 98 - QD2 LEU 98 (1.00) kept QD1 LEU 80 - QD1 LEU 80 (0.57) kept Peak 1158 (4.38, 4.38, 58.15 ppm): 1 diagonal assignment: * HA LYS+ 99 - HA LYS+ 99 (1.00) kept Peak 1160 (1.24, 4.38, 58.15 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 175.4: * O T HG3 LYS+ 99 - HA LYS+ 99 2.79 +/- 0.49 97.931% * 98.7502% (1.00 10.00 6.44 175.37) = 99.998% kept QG2 THR 39 - HA LYS+ 99 5.80 +/- 0.23 1.821% * 0.0639% (0.65 1.00 0.02 0.02) = 0.001% T HG3 LYS+ 38 - HA LYS+ 99 8.89 +/- 1.02 0.174% * 0.3706% (0.38 10.00 0.02 0.02) = 0.001% HG LEU 71 - HA LYS+ 99 10.48 +/- 0.77 0.057% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HA LYS+ 99 16.80 +/- 0.24 0.003% * 0.4060% (0.41 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 99 15.42 +/- 1.06 0.005% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 99 16.96 +/- 0.83 0.003% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 99 16.00 +/- 0.53 0.004% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 99 19.99 +/- 0.78 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LYS+ 99 22.82 +/- 0.50 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.08 A, kept. Peak 1161 (1.70, 4.38, 58.15 ppm): 10 chemical-shift based assignments, quality = 0.523, support = 5.93, residual support = 175.4: O T HB3 LYS+ 99 - HA LYS+ 99 2.62 +/- 0.24 91.083% * 28.6795% (0.41 10.00 5.96 175.37) = 81.061% kept * T QD LYS+ 99 - HA LYS+ 99 3.93 +/- 0.17 8.749% * 69.7607% (1.00 10.00 5.82 175.37) = 18.939% kept T QD LYS+ 106 - HA LYS+ 99 11.69 +/- 0.70 0.013% * 0.6961% (1.00 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LYS+ 99 7.93 +/- 0.47 0.140% * 0.0155% (0.22 1.00 0.02 1.49) = 0.000% T HB2 LEU 123 - HA LYS+ 99 14.88 +/- 0.86 0.003% * 0.2868% (0.41 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HA LYS+ 99 16.54 +/- 0.56 0.002% * 0.3670% (0.53 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 99 12.33 +/- 0.55 0.009% * 0.0644% (0.92 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 99 22.26 +/- 0.27 0.000% * 0.0559% (0.80 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 99 23.78 +/- 0.71 0.000% * 0.0479% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 99 22.18 +/- 0.21 0.000% * 0.0262% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.17 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 = 7.08, residual support = 175.4: * O T HG2 LYS+ 99 - HA LYS+ 99 2.80 +/- 0.42 98.953% * 98.5233% (1.00 10.00 7.08 175.37) = 99.998% kept T HG2 LYS+ 38 - HA LYS+ 99 8.85 +/- 0.76 0.188% * 0.9657% (0.98 10.00 0.02 0.02) = 0.002% HG LEU 98 - HA LYS+ 99 6.58 +/- 0.13 0.782% * 0.0219% (0.22 1.00 0.02 15.77) = 0.000% HB2 LEU 31 - HA LYS+ 99 12.02 +/- 0.92 0.026% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 99 13.10 +/- 0.67 0.014% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 99 12.62 +/- 1.13 0.022% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 99 16.14 +/- 0.44 0.004% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 99 14.90 +/- 0.49 0.006% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 99 19.37 +/- 0.63 0.001% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 99 17.34 +/- 0.38 0.002% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 99 22.06 +/- 0.53 0.001% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 99 16.92 +/- 0.17 0.003% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.06 A, kept. Peak 1163 (3.01, 4.38, 58.15 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.42, residual support = 175.4: * T QE LYS+ 99 - HA LYS+ 99 3.81 +/- 0.33 97.088% * 98.3577% (1.00 10.00 5.42 175.37) = 99.988% kept T QE LYS+ 102 - HA LYS+ 99 8.43 +/- 0.34 0.922% * 0.6756% (0.69 10.00 0.02 1.49) = 0.007% T QE LYS+ 38 - HA LYS+ 99 9.67 +/- 0.70 0.520% * 0.8821% (0.90 10.00 0.02 0.02) = 0.005% HB2 PHE 97 - HA LYS+ 99 7.84 +/- 0.38 1.451% * 0.0404% (0.41 1.00 0.02 0.02) = 0.001% HB3 TRP 27 - HA LYS+ 99 16.19 +/- 0.60 0.020% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.03 A, kept. Peak 1164 (4.38, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.0, residual support = 175.4: * O T HA LYS+ 99 - HB2 LYS+ 99 2.90 +/- 0.22 92.073% * 99.5483% (1.00 10.00 7.00 175.37) = 99.998% kept HA LEU 40 - HB2 LYS+ 99 4.49 +/- 0.56 7.850% * 0.0248% (0.25 1.00 0.02 15.68) = 0.002% HA ASN 35 - HB2 LYS+ 99 10.31 +/- 0.56 0.053% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LYS+ 99 12.33 +/- 0.97 0.017% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LYS+ 99 20.09 +/- 0.69 0.001% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 LYS+ 99 20.91 +/- 0.57 0.001% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HA PHE 59 - HB2 LYS+ 99 17.11 +/- 0.87 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LYS+ 99 17.89 +/- 1.15 0.002% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LYS+ 99 20.58 +/- 0.81 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LYS+ 99 22.90 +/- 1.60 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.32 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 = 175.4: * O T HG3 LYS+ 99 - HB2 LYS+ 99 2.65 +/- 0.32 99.675% * 98.7502% (1.00 10.00 6.44 175.37) = 100.000% kept QG2 THR 39 - HB2 LYS+ 99 7.46 +/- 0.50 0.267% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HB2 LYS+ 99 10.67 +/- 1.04 0.040% * 0.3706% (0.38 10.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 99 12.99 +/- 0.96 0.011% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HB2 LYS+ 99 17.39 +/- 0.37 0.002% * 0.4060% (0.41 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 99 17.84 +/- 1.36 0.001% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 99 18.52 +/- 1.21 0.001% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 99 16.31 +/- 0.78 0.002% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 99 20.19 +/- 0.94 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LYS+ 99 22.06 +/- 0.57 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1167 (1.70, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.555, support = 4.96, residual support = 175.4: O HB3 LYS+ 99 - HB2 LYS+ 99 1.75 +/- 0.00 90.064% * 25.0918% (0.41 4.72 175.37) = 75.604% kept * O QD LYS+ 99 - HB2 LYS+ 99 2.57 +/- 0.19 9.904% * 73.6297% (1.00 5.69 175.37) = 24.396% kept QD LYS+ 102 - HB2 LYS+ 99 7.15 +/- 0.84 0.029% * 0.0576% (0.22 0.02 1.49) = 0.000% QD LYS+ 106 - HB2 LYS+ 99 10.82 +/- 0.60 0.002% * 0.2580% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 99 14.48 +/- 0.73 0.000% * 0.2387% (0.92 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 99 13.67 +/- 0.87 0.000% * 0.1063% (0.41 0.02 0.02) = 0.000% QG1 ILE 56 - HB2 LYS+ 99 16.56 +/- 0.82 0.000% * 0.1361% (0.53 0.02 0.02) = 0.000% HB3 MET 92 - HB2 LYS+ 99 22.38 +/- 0.57 0.000% * 0.2071% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 111 - HB2 LYS+ 99 22.79 +/- 0.83 0.000% * 0.1776% (0.69 0.02 0.02) = 0.000% HG3 PRO 93 - HB2 LYS+ 99 22.44 +/- 0.56 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 = 7.08, residual support = 175.4: * O HG2 LYS+ 99 - HB2 LYS+ 99 2.82 +/- 0.26 99.499% * 98.2876% (1.00 7.08 175.37) = 100.000% kept HG LEU 98 - HB2 LYS+ 99 7.36 +/- 0.47 0.413% * 0.0618% (0.22 0.02 15.77) = 0.000% HG2 LYS+ 38 - HB2 LYS+ 99 10.70 +/- 0.71 0.036% * 0.2722% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 99 11.74 +/- 1.14 0.024% * 0.0857% (0.31 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 99 13.60 +/- 1.06 0.011% * 0.1572% (0.57 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 99 14.43 +/- 0.78 0.006% * 0.2320% (0.84 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 99 16.16 +/- 0.48 0.003% * 0.2016% (0.73 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 99 15.96 +/- 0.61 0.003% * 0.1245% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 99 21.16 +/- 0.55 0.001% * 0.2490% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 99 18.18 +/- 0.49 0.002% * 0.0947% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 99 21.07 +/- 0.78 0.001% * 0.1908% (0.69 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 99 17.79 +/- 0.26 0.002% * 0.0428% (0.15 0.02 0.02) = 0.000% Distance limit 3.10 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 = 5.16, residual support = 175.4: * QE LYS+ 99 - HB2 LYS+ 99 3.72 +/- 0.63 94.657% * 99.0612% (1.00 5.16 175.37) = 99.987% kept QE LYS+ 102 - HB2 LYS+ 99 7.43 +/- 0.75 2.882% * 0.2640% (0.69 0.02 1.49) = 0.008% HB2 PHE 97 - HB2 LYS+ 99 7.19 +/- 0.59 2.227% * 0.1580% (0.41 0.02 0.02) = 0.004% QE LYS+ 38 - HB2 LYS+ 99 10.95 +/- 0.79 0.225% * 0.3446% (0.90 0.02 0.02) = 0.001% HB3 TRP 27 - HB2 LYS+ 99 18.34 +/- 0.68 0.008% * 0.1723% (0.45 0.02 0.02) = 0.000% Distance limit 4.21 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 = 1.0, support = 6.44, residual support = 175.4: * O T HA LYS+ 99 - HG3 LYS+ 99 2.79 +/- 0.49 67.908% * 97.9094% (1.00 10.00 6.44 175.37) = 99.990% kept HA LEU 40 - HG3 LYS+ 99 3.64 +/- 1.04 22.327% * 0.0244% (0.25 1.00 0.02 15.68) = 0.008% HA ASN 35 - HG3 LYS+ 38 4.55 +/- 0.77 9.454% * 0.0099% (0.10 1.00 0.02 0.02) = 0.001% T HA LYS+ 99 - HG3 LYS+ 38 8.89 +/- 1.02 0.107% * 0.1022% (0.10 10.00 0.02 0.02) = 0.000% HA ASN 35 - HG3 LYS+ 99 9.45 +/- 0.89 0.055% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 99 12.33 +/- 1.03 0.015% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% T HA LYS+ 99 - HG12 ILE 89 16.80 +/- 0.24 0.002% * 0.3971% (0.41 10.00 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 99 21.27 +/- 0.73 0.000% * 0.9262% (0.95 10.00 0.02 0.02) = 0.000% HA LEU 40 - HG3 LYS+ 38 8.87 +/- 0.54 0.110% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG12 ILE 89 15.30 +/- 0.55 0.004% * 0.0376% (0.38 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG12 ILE 89 18.74 +/- 0.56 0.001% * 0.0383% (0.39 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 99 17.90 +/- 0.85 0.001% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 99 22.50 +/- 0.57 0.000% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 99 16.60 +/- 1.50 0.002% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG12 ILE 89 20.05 +/- 0.67 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG12 ILE 89 17.07 +/- 0.36 0.002% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG12 ILE 89 17.34 +/- 0.58 0.002% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG12 ILE 89 22.87 +/- 0.67 0.000% * 0.0344% (0.35 1.00 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 38 27.88 +/- 0.77 0.000% * 0.0966% (0.10 10.00 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 99 21.08 +/- 0.90 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 99 21.26 +/- 2.00 0.001% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG12 ILE 89 19.02 +/- 0.64 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 38 20.44 +/- 0.69 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 38 17.19 +/- 1.73 0.003% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG12 ILE 89 22.90 +/- 0.69 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 38 19.84 +/- 2.81 0.001% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 38 24.94 +/- 0.71 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA SER 13 - HG12 ILE 89 28.47 +/- 1.18 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 38 30.84 +/- 0.84 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 38 27.11 +/- 0.55 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.01 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 = 0.939, support = 4.69, residual support = 177.6: * O T QE LYS+ 99 - HG3 LYS+ 99 2.46 +/- 0.45 56.299% * 89.0505% (1.00 10.00 4.72 175.37) = 93.247% kept O T QE LYS+ 38 - HG3 LYS+ 38 2.59 +/- 0.41 43.559% * 8.3338% (0.09 10.00 4.29 208.94) = 6.752% kept T QE LYS+ 102 - HG3 LYS+ 99 8.96 +/- 0.88 0.050% * 0.6117% (0.69 10.00 0.02 1.49) = 0.001% T QE LYS+ 38 - HG3 LYS+ 99 9.59 +/- 0.80 0.019% * 0.7986% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 38 9.56 +/- 0.95 0.026% * 0.0929% (0.10 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 99 9.16 +/- 0.53 0.022% * 0.0366% (0.41 1.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 38 11.67 +/- 1.46 0.009% * 0.0638% (0.07 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG12 ILE 89 14.90 +/- 1.21 0.002% * 0.2481% (0.28 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG12 ILE 89 17.67 +/- 0.54 0.000% * 0.3611% (0.41 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG12 ILE 89 11.32 +/- 0.58 0.008% * 0.0162% (0.18 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG12 ILE 89 12.24 +/- 0.53 0.004% * 0.0148% (0.17 1.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG12 ILE 89 21.98 +/- 0.75 0.000% * 0.3239% (0.36 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 99 18.75 +/- 1.09 0.000% * 0.0399% (0.45 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 38 16.48 +/- 1.07 0.001% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 38 18.53 +/- 0.54 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1176 (4.38, 1.70, 30.22 ppm): 20 chemical-shift based assignments, quality = 0.999, support = 5.81, residual support = 175.3: * T HA LYS+ 99 - QD LYS+ 99 3.93 +/- 0.17 71.863% * 95.5370% (1.00 10.00 5.82 175.37) = 99.945% kept HA LEU 40 - QD LYS+ 99 4.71 +/- 0.43 27.035% * 0.1205% (0.25 1.00 0.10 15.68) = 0.047% T HA LEU 123 - QD LYS+ 99 9.43 +/- 0.89 0.454% * 0.8287% (0.87 10.00 0.02 0.02) = 0.005% T HA LYS+ 99 - QD LYS+ 106 11.69 +/- 0.70 0.111% * 0.7692% (0.81 10.00 0.02 0.02) = 0.001% T HA ILE 56 - QD LYS+ 106 13.65 +/- 0.72 0.042% * 0.7276% (0.76 10.00 0.02 0.02) = 0.000% HA ASN 35 - QD LYS+ 99 10.44 +/- 0.63 0.220% * 0.0922% (0.97 1.00 0.02 0.02) = 0.000% T HA LEU 123 - QD LYS+ 106 15.45 +/- 0.71 0.020% * 0.6672% (0.70 10.00 0.02 0.02) = 0.000% T HA ILE 56 - QD LYS+ 99 18.29 +/- 0.42 0.007% * 0.9037% (0.95 10.00 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 106 13.55 +/- 1.27 0.050% * 0.0642% (0.67 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD LYS+ 106 12.59 +/- 0.72 0.071% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD LYS+ 106 16.29 +/- 1.09 0.016% * 0.0742% (0.78 1.00 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 106 13.84 +/- 0.81 0.038% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 99 15.12 +/- 0.51 0.022% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 99 18.61 +/- 0.61 0.006% * 0.0798% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 99 15.72 +/- 0.98 0.019% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 106 17.15 +/- 0.56 0.010% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 99 18.26 +/- 0.41 0.007% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 99 20.05 +/- 1.75 0.005% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 106 21.51 +/- 0.92 0.003% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 106 26.75 +/- 1.13 0.001% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.08 A, kept. Peak 1179 (1.33, 1.70, 30.22 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.87, residual support = 175.4: * O HG2 LYS+ 99 - QD LYS+ 99 2.34 +/- 0.18 99.381% * 91.7123% (1.00 1.00 5.87 175.37) = 99.999% kept QB ALA 88 - QD LYS+ 106 6.98 +/- 1.06 0.230% * 0.1828% (0.58 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 106 10.42 +/- 1.07 0.017% * 2.2577% (0.72 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 106 7.48 +/- 1.22 0.197% * 0.0560% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 99 8.75 +/- 1.04 0.056% * 0.0965% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 99 10.11 +/- 0.77 0.016% * 0.3065% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 99 8.62 +/- 0.40 0.047% * 0.0696% (0.22 1.00 0.02 15.77) = 0.000% HB2 LEU 63 - QD LYS+ 99 11.96 +/- 0.52 0.006% * 0.1770% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD LYS+ 106 13.01 +/- 0.64 0.004% * 0.2517% (0.81 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 99 19.66 +/- 0.77 0.000% * 2.8040% (0.90 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 106 11.78 +/- 0.85 0.008% * 0.1129% (0.36 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 106 11.22 +/- 0.75 0.010% * 0.0859% (0.27 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 106 10.74 +/- 0.97 0.014% * 0.0388% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 106 13.21 +/- 0.45 0.003% * 0.1425% (0.46 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 99 14.60 +/- 0.73 0.002% * 0.2612% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 106 15.85 +/- 1.17 0.001% * 0.2103% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 106 15.48 +/- 1.43 0.001% * 0.1729% (0.55 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 99 16.13 +/- 0.43 0.001% * 0.2270% (0.73 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 99 15.16 +/- 0.73 0.002% * 0.1402% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 106 18.32 +/- 1.05 0.001% * 0.2468% (0.79 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 106 15.45 +/- 0.82 0.001% * 0.0777% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 99 17.52 +/- 0.33 0.001% * 0.1067% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 99 20.61 +/- 0.62 0.000% * 0.2148% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 99 17.48 +/- 0.19 0.001% * 0.0482% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1180 (1.24, 1.70, 30.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.27, residual support = 175.4: * O T HG3 LYS+ 99 - QD LYS+ 99 2.41 +/- 0.17 99.367% * 94.6730% (1.00 10.00 5.27 175.37) = 99.999% kept T HG12 ILE 89 - QD LYS+ 106 8.50 +/- 1.34 0.093% * 0.3134% (0.33 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 99 6.14 +/- 0.42 0.438% * 0.0612% (0.65 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 99 10.01 +/- 0.98 0.028% * 0.3553% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 106 12.96 +/- 0.69 0.004% * 0.7623% (0.81 10.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 106 10.38 +/- 0.56 0.019% * 0.1697% (0.18 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 106 11.57 +/- 1.00 0.011% * 0.2600% (0.27 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 106 14.85 +/- 0.71 0.002% * 0.7606% (0.80 10.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 106 10.54 +/- 0.97 0.019% * 0.0493% (0.52 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 99 11.88 +/- 0.98 0.010% * 0.0938% (0.99 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 99 17.51 +/- 0.78 0.001% * 0.9446% (1.00 10.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 99 15.17 +/- 0.47 0.002% * 0.2108% (0.22 10.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QD LYS+ 99 17.47 +/- 0.29 0.001% * 0.3892% (0.41 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 106 18.43 +/- 1.40 0.001% * 0.2861% (0.30 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 106 14.23 +/- 0.57 0.003% * 0.0493% (0.52 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 99 16.40 +/- 0.99 0.001% * 0.0896% (0.95 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 99 20.40 +/- 0.74 0.000% * 0.3229% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 106 17.54 +/- 0.88 0.001% * 0.0756% (0.80 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 106 19.42 +/- 0.66 0.000% * 0.0721% (0.76 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 99 19.42 +/- 0.86 0.000% * 0.0612% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.60 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 = 4.4, residual support = 175.4: * O T QE LYS+ 99 - QD LYS+ 99 2.09 +/- 0.02 99.677% * 96.3213% (1.00 10.00 4.40 175.37) = 99.999% kept T QE LYS+ 102 - QD LYS+ 106 8.86 +/- 1.29 0.065% * 0.5327% (0.55 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 99 8.32 +/- 0.65 0.028% * 0.6616% (0.69 10.00 0.02 1.49) = 0.000% T QE LYS+ 38 - QD LYS+ 99 10.01 +/- 0.88 0.010% * 0.8638% (0.90 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD LYS+ 106 6.18 +/- 0.37 0.162% * 0.0319% (0.33 1.00 0.02 11.01) = 0.000% T QE LYS+ 99 - QD LYS+ 106 11.98 +/- 0.70 0.003% * 0.7755% (0.81 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD LYS+ 99 7.45 +/- 0.46 0.054% * 0.0396% (0.41 1.00 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 106 17.83 +/- 0.94 0.000% * 0.6955% (0.72 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 15.87 +/- 1.08 0.001% * 0.0348% (0.36 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 18.00 +/- 0.47 0.000% * 0.0432% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.77 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 = 0.982, support = 5.33, residual support = 171.4: * T HA LYS+ 99 - QE LYS+ 99 3.81 +/- 0.33 46.647% * 95.9235% (1.00 10.00 5.42 175.37) = 97.543% kept HA LEU 40 - QE LYS+ 99 3.77 +/- 0.28 48.025% * 2.3380% (0.25 1.00 1.95 15.68) = 2.448% kept T HA LYS+ 99 - QE LYS+ 102 8.43 +/- 0.34 0.374% * 0.6542% (0.68 10.00 0.02 1.49) = 0.005% HA ASN 35 - QE LYS+ 38 5.91 +/- 0.67 3.776% * 0.0250% (0.26 1.00 0.02 0.02) = 0.002% T HA LYS+ 99 - QE LYS+ 38 9.67 +/- 0.70 0.183% * 0.2588% (0.27 10.00 0.02 0.02) = 0.001% HA LEU 123 - QE LYS+ 99 8.75 +/- 0.92 0.381% * 0.0832% (0.87 1.00 0.02 0.02) = 0.001% HA ASN 35 - QE LYS+ 99 9.86 +/- 0.65 0.151% * 0.0926% (0.97 1.00 0.02 0.02) = 0.000% HA ASN 35 - QE LYS+ 102 11.05 +/- 1.06 0.094% * 0.0631% (0.66 1.00 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 102 10.06 +/- 0.47 0.131% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 38 9.78 +/- 0.31 0.156% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 99 17.79 +/- 0.66 0.004% * 0.0907% (0.95 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 99 14.40 +/- 0.67 0.015% * 0.0239% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 99 13.81 +/- 1.00 0.022% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 102 17.48 +/- 0.87 0.005% * 0.0567% (0.59 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 99 18.81 +/- 0.80 0.003% * 0.0801% (0.84 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 102 21.78 +/- 0.87 0.001% * 0.0619% (0.65 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 99 17.23 +/- 0.57 0.005% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 102 21.78 +/- 0.92 0.001% * 0.0546% (0.57 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 99 18.06 +/- 1.75 0.005% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 38 19.64 +/- 0.80 0.002% * 0.0224% (0.23 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 102 20.34 +/- 0.89 0.002% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 38 17.07 +/- 1.66 0.007% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 38 18.94 +/- 2.83 0.004% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 102 21.83 +/- 1.32 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 38 26.90 +/- 0.46 0.000% * 0.0245% (0.26 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 102 23.57 +/- 0.79 0.001% * 0.0101% (0.11 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 38 29.21 +/- 0.70 0.000% * 0.0216% (0.23 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 38 24.20 +/- 0.51 0.001% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 102 26.05 +/- 1.85 0.000% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 38 26.21 +/- 0.46 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.01 A, kept. Peak 1189 (1.72, 3.01, 42.52 ppm): 18 chemical-shift based assignments, quality = 0.436, support = 4.44, residual support = 175.4: O T QD LYS+ 99 - QE LYS+ 99 2.09 +/- 0.02 93.578% * 59.3752% (0.41 10.00 4.40 175.37) = 95.852% kept HB3 LYS+ 99 - QE LYS+ 99 3.39 +/- 0.31 6.275% * 38.3098% (1.00 1.00 5.31 175.37) = 4.147% kept T QD LYS+ 106 - QE LYS+ 102 8.86 +/- 1.29 0.060% * 0.3697% (0.26 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 102 8.32 +/- 0.65 0.027% * 0.4049% (0.28 10.00 0.02 1.49) = 0.000% HB3 LYS+ 99 - QE LYS+ 102 8.04 +/- 0.89 0.039% * 0.0985% (0.68 1.00 0.02 1.49) = 0.000% T QD LYS+ 106 - QE LYS+ 99 11.98 +/- 0.70 0.003% * 0.5420% (0.38 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 38 10.01 +/- 0.88 0.009% * 0.1602% (0.11 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 38 11.17 +/- 0.81 0.005% * 0.0390% (0.27 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 99 15.07 +/- 0.87 0.001% * 0.1416% (0.98 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 13.12 +/- 0.58 0.002% * 0.0322% (0.22 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 17.83 +/- 0.94 0.000% * 0.1462% (0.10 10.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 102 17.05 +/- 1.24 0.000% * 0.0753% (0.52 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 102 17.65 +/- 0.91 0.000% * 0.0965% (0.67 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 99 19.18 +/- 0.57 0.000% * 0.1104% (0.76 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 16.24 +/- 1.08 0.000% * 0.0219% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 16.57 +/- 0.41 0.000% * 0.0087% (0.06 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 38 22.93 +/- 0.54 0.000% * 0.0382% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 38 23.27 +/- 0.66 0.000% * 0.0298% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 2.48 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 = 0.935, support = 4.69, residual support = 177.8: * O T HG3 LYS+ 99 - QE LYS+ 99 2.46 +/- 0.45 55.167% * 88.1476% (1.00 10.00 4.72 175.37) = 92.749% kept O T HG3 LYS+ 38 - QE LYS+ 38 2.59 +/- 0.41 42.579% * 8.9252% (0.10 10.00 4.29 208.94) = 7.248% kept QG2 THR 39 - QE LYS+ 99 4.54 +/- 0.56 2.059% * 0.0570% (0.65 1.00 0.02 0.02) = 0.002% T HG3 LYS+ 99 - QE LYS+ 102 8.96 +/- 0.88 0.048% * 0.6011% (0.68 10.00 0.02 1.49) = 0.001% T HG3 LYS+ 38 - QE LYS+ 99 9.56 +/- 0.95 0.024% * 0.3308% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QE LYS+ 38 9.59 +/- 0.80 0.018% * 0.2378% (0.27 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QE LYS+ 102 11.67 +/- 1.46 0.009% * 0.2256% (0.26 10.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 99 10.16 +/- 1.06 0.016% * 0.0874% (0.99 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 38 7.89 +/- 0.49 0.063% * 0.0154% (0.17 1.00 0.02 16.20) = 0.000% T HG12 ILE 89 - QE LYS+ 102 14.90 +/- 1.21 0.002% * 0.2471% (0.28 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 102 11.89 +/- 0.54 0.005% * 0.0389% (0.44 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 99 17.67 +/- 0.54 0.000% * 0.3624% (0.41 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 99 14.79 +/- 1.01 0.001% * 0.0834% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 38 12.71 +/- 0.90 0.004% * 0.0236% (0.27 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 99 16.54 +/- 0.97 0.001% * 0.0880% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 102 16.82 +/- 0.72 0.001% * 0.0596% (0.68 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 99 14.79 +/- 0.73 0.001% * 0.0196% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 102 17.63 +/- 1.24 0.001% * 0.0389% (0.44 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 99 19.58 +/- 0.83 0.000% * 0.0570% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 102 20.01 +/- 0.92 0.000% * 0.0600% (0.68 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 38 17.46 +/- 0.94 0.001% * 0.0225% (0.26 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 38 21.98 +/- 0.75 0.000% * 0.0978% (0.11 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 102 20.61 +/- 0.99 0.000% * 0.0569% (0.65 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 102 17.24 +/- 0.82 0.001% * 0.0134% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 99 20.70 +/- 0.79 0.000% * 0.0301% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 102 21.29 +/- 1.06 0.000% * 0.0205% (0.23 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 38 21.99 +/- 0.61 0.000% * 0.0237% (0.27 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 38 24.24 +/- 0.88 0.000% * 0.0154% (0.17 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 38 21.61 +/- 0.52 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 38 29.75 +/- 0.71 0.000% * 0.0081% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1193 (3.01, 3.01, 42.52 ppm): 3 diagonal assignments: * QE LYS+ 99 - QE LYS+ 99 (1.00) kept QE LYS+ 102 - QE LYS+ 102 (0.47) kept QE LYS+ 38 - QE LYS+ 38 (0.24) kept Peak 1194 (3.81, 3.81, 57.72 ppm): 2 diagonal assignments: * HA GLU- 100 - HA GLU- 100 (1.00) kept HA LYS+ 38 - HA LYS+ 38 (0.01) kept Peak 1195 (2.37, 3.81, 57.72 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HB2 GLU- 100 - HA GLU- 100 3.02 +/- 0.05 96.682% * 99.1823% (1.00 10.00 4.26 75.94) = 99.998% kept T HB2 GLU- 100 - HA LYS+ 38 5.47 +/- 0.46 3.097% * 0.0599% (0.06 10.00 0.02 0.02) = 0.002% HB3 PHE 97 - HA GLU- 100 10.69 +/- 0.18 0.049% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA GLU- 100 11.22 +/- 0.48 0.038% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA LYS+ 38 9.42 +/- 0.52 0.113% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HA GLU- 100 24.91 +/- 0.70 0.000% * 0.4447% (0.45 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA LYS+ 38 12.73 +/- 0.50 0.018% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 100 24.30 +/- 0.45 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 100 22.61 +/- 0.92 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HA LYS+ 38 25.82 +/- 0.67 0.000% * 0.0269% (0.03 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 38 22.25 +/- 0.87 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA LYS+ 38 26.13 +/- 0.38 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 1196 (2.04, 3.81, 57.72 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HB3 GLU- 100 - HA GLU- 100 2.38 +/- 0.05 95.817% * 99.2716% (1.00 10.00 4.26 75.94) = 99.997% kept T HB3 GLU- 100 - HA LYS+ 38 4.26 +/- 0.59 4.155% * 0.0600% (0.06 10.00 0.02 0.02) = 0.003% HB2 GLN 30 - HA GLU- 100 12.54 +/- 0.56 0.005% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 100 14.87 +/- 0.52 0.002% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 100 14.68 +/- 2.01 0.003% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 38 11.30 +/- 0.41 0.009% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 100 17.39 +/- 0.91 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 100 19.67 +/- 0.58 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 100 20.48 +/- 0.33 0.000% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LYS+ 38 13.48 +/- 0.46 0.003% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 38 13.43 +/- 2.04 0.005% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 100 20.18 +/- 1.01 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 100 23.84 +/- 0.25 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 38 17.17 +/- 0.64 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 100 25.66 +/- 0.45 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLU- 100 30.70 +/- 0.60 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA LYS+ 38 21.37 +/- 0.43 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA LYS+ 38 22.32 +/- 0.79 0.000% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 38 19.50 +/- 0.86 0.000% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA LYS+ 38 24.94 +/- 0.45 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA LYS+ 38 31.55 +/- 0.48 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LYS+ 38 27.65 +/- 0.51 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.10 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 = 1.0, support = 4.73, residual support = 75.9: * O T HG2 GLU- 100 - HA GLU- 100 2.96 +/- 0.20 91.922% * 99.4988% (1.00 10.00 4.73 75.94) = 99.995% kept T HG2 GLU- 100 - HA LYS+ 38 4.74 +/- 0.45 7.975% * 0.0601% (0.06 10.00 0.02 0.02) = 0.005% HB2 MET 96 - HA GLU- 100 12.78 +/- 0.32 0.015% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 100 11.45 +/- 0.90 0.030% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 100 15.06 +/- 0.29 0.006% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 100 16.73 +/- 0.53 0.003% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 17.79 +/- 1.33 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA LYS+ 38 11.83 +/- 0.58 0.025% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA LYS+ 38 14.07 +/- 0.44 0.009% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 100 24.46 +/- 0.67 0.000% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LYS+ 38 15.11 +/- 0.42 0.006% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 38 17.37 +/- 0.47 0.002% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 21.51 +/- 0.76 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 100 28.39 +/- 0.32 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 17.07 +/- 1.38 0.003% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 38 24.42 +/- 0.66 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 20.27 +/- 0.66 0.001% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 38 29.71 +/- 0.75 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.09 A, kept. Peak 1198 (3.81, 2.37, 29.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HA GLU- 100 - HB2 GLU- 100 3.02 +/- 0.05 96.894% * 98.6741% (1.00 10.00 4.26 75.94) = 99.993% kept T HA LYS+ 38 - HB2 GLU- 100 5.47 +/- 0.46 3.104% * 0.2197% (0.22 10.00 0.02 0.02) = 0.007% T HD2 PRO 58 - HB2 GLU- 100 26.83 +/- 0.57 0.000% * 0.9672% (0.98 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 GLU- 100 19.91 +/- 0.54 0.001% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLU- 100 27.61 +/- 0.48 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1199 (2.37, 2.37, 29.04 ppm): 1 diagonal assignment: * HB2 GLU- 100 - HB2 GLU- 100 (1.00) kept Peak 1200 (2.04, 2.37, 29.04 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 75.9: * O T HB3 GLU- 100 - HB2 GLU- 100 1.75 +/- 0.00 99.999% * 99.3690% (1.00 10.00 2.00 75.94) = 100.000% kept HB2 GLN 30 - HB2 GLU- 100 15.12 +/- 0.56 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HB2 GLU- 100 17.48 +/- 0.51 0.000% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB2 GLU- 100 19.68 +/- 0.52 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HB2 GLU- 100 18.81 +/- 1.30 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HB2 GLU- 100 16.80 +/- 1.92 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB2 GLU- 100 20.43 +/- 0.59 0.000% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 GLU- 100 24.66 +/- 0.44 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB2 GLU- 100 22.36 +/- 0.73 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 100 25.36 +/- 0.56 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB2 GLU- 100 31.69 +/- 0.55 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1201 (2.23, 2.37, 29.04 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 75.9: * O T HG2 GLU- 100 - HB2 GLU- 100 3.01 +/- 0.05 99.958% * 99.5837% (1.00 10.00 3.25 75.94) = 100.000% kept HB2 MET 96 - HB2 GLU- 100 13.61 +/- 0.37 0.012% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 GLU- 100 14.40 +/- 0.47 0.008% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB2 GLU- 100 12.87 +/- 0.79 0.018% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 GLU- 100 19.30 +/- 0.50 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB2 GLU- 100 19.78 +/- 1.08 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLU- 100 26.25 +/- 0.52 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 GLU- 100 23.81 +/- 0.67 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 100 28.92 +/- 0.50 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.38 A, kept. Peak 1202 (3.81, 2.04, 29.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HA GLU- 100 - HB3 GLU- 100 2.38 +/- 0.05 95.844% * 99.5406% (1.00 10.00 4.26 75.94) = 99.990% kept T HA LYS+ 38 - HB3 GLU- 100 4.26 +/- 0.59 4.156% * 0.2216% (0.22 10.00 0.02 0.02) = 0.010% HA VAL 83 - HB3 GLU- 100 20.39 +/- 0.50 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB3 GLU- 100 27.54 +/- 0.55 0.000% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLU- 100 28.32 +/- 0.45 0.000% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1203 (2.37, 2.04, 29.04 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 75.9: * O T HB2 GLU- 100 - HB3 GLU- 100 1.75 +/- 0.00 99.998% * 99.6840% (1.00 10.00 2.00 75.94) = 100.000% kept HB3 PHE 97 - HB3 GLU- 100 11.81 +/- 0.17 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 100 12.58 +/- 0.60 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 100 25.25 +/- 0.35 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HB3 GLU- 100 24.45 +/- 1.03 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 100 26.47 +/- 0.67 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1204 (2.04, 2.04, 29.04 ppm): 1 diagonal assignment: * HB3 GLU- 100 - HB3 GLU- 100 (1.00) kept Peak 1205 (2.23, 2.04, 29.04 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 75.9: * O T HG2 GLU- 100 - HB3 GLU- 100 2.39 +/- 0.10 99.991% * 99.0882% (1.00 10.00 3.25 75.94) = 100.000% kept T HB VAL 70 - HB3 GLU- 100 12.96 +/- 0.94 0.005% * 0.3058% (0.31 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 100 14.47 +/- 0.27 0.002% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLU- 100 15.79 +/- 0.23 0.001% * 0.0860% (0.87 1.00 0.02 0.02) = 0.000% T QG GLN 17 - HB3 GLU- 100 19.52 +/- 1.12 0.000% * 0.2471% (0.25 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLU- 100 18.73 +/- 0.66 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLU- 100 26.57 +/- 0.74 0.000% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLU- 100 23.46 +/- 0.88 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 100 29.96 +/- 0.21 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.04 A, kept. Peak 1206 (3.81, 2.23, 38.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.73, residual support = 75.9: * O T HA GLU- 100 - HG2 GLU- 100 2.96 +/- 0.20 92.014% * 99.5406% (1.00 10.00 4.73 75.94) = 99.981% kept T HA LYS+ 38 - HG2 GLU- 100 4.74 +/- 0.45 7.985% * 0.2216% (0.22 10.00 0.02 0.02) = 0.019% HA VAL 83 - HG2 GLU- 100 21.27 +/- 0.69 0.001% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLU- 100 26.32 +/- 0.83 0.000% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLU- 100 27.60 +/- 0.72 0.000% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1207 (2.37, 2.23, 38.95 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 75.9: * O T HB2 GLU- 100 - HG2 GLU- 100 3.01 +/- 0.05 99.940% * 99.6840% (1.00 10.00 3.25 75.94) = 100.000% kept HB3 PHE 97 - HG2 GLU- 100 10.96 +/- 0.45 0.045% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLU- 100 13.43 +/- 0.65 0.013% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HG2 GLU- 100 23.92 +/- 0.66 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLU- 100 24.71 +/- 1.19 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 100 24.98 +/- 0.82 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.25 A, kept. Peak 1208 (2.04, 2.23, 38.95 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 75.9: * O T HB3 GLU- 100 - HG2 GLU- 100 2.39 +/- 0.10 99.992% * 98.4783% (1.00 10.00 3.25 75.94) = 100.000% kept T HB3 PRO 68 - HG2 GLU- 100 16.59 +/- 1.51 0.001% * 0.5575% (0.57 10.00 0.02 0.02) = 0.000% T QB GLU- 15 - HG2 GLU- 100 14.93 +/- 1.98 0.003% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 GLU- 100 14.58 +/- 0.86 0.002% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 GLU- 100 16.93 +/- 0.87 0.001% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HG2 GLU- 100 20.85 +/- 1.06 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLU- 100 19.27 +/- 0.76 0.000% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLU- 100 21.57 +/- 0.43 0.000% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 GLU- 100 24.99 +/- 0.57 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 100 25.91 +/- 0.67 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLU- 100 31.47 +/- 0.77 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 1209 (2.23, 2.23, 38.95 ppm): 1 diagonal assignment: * HG2 GLU- 100 - HG2 GLU- 100 (1.00) kept Peak 1210 (4.14, 4.14, 45.70 ppm): 1 diagonal assignment: * HA1 GLY 101 - HA1 GLY 101 (1.00) kept Peak 1211 (3.52, 4.14, 45.70 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 15.4: * O T HA2 GLY 101 - HA1 GLY 101 1.75 +/- 0.00 100.000% * 99.9625% (1.00 10.00 2.00 15.44) = 100.000% kept HA LEU 63 - HA1 GLY 101 18.14 +/- 1.04 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 1212 (4.14, 3.52, 45.70 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 15.4: * O T HA1 GLY 101 - HA2 GLY 101 1.75 +/- 0.00 99.992% * 99.5312% (1.00 10.00 2.00 15.44) = 100.000% kept HA ALA 34 - HA2 GLY 101 9.23 +/- 1.31 0.007% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HA ASN 28 - HA2 GLY 101 12.25 +/- 1.33 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HA THR 26 - HA2 GLY 101 17.84 +/- 1.35 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HA LEU 115 - HA2 GLY 101 20.22 +/- 0.38 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HA2 GLY 101 22.34 +/- 0.51 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HA ALA 124 - HA2 GLY 101 19.85 +/- 1.28 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HA2 GLY 101 28.66 +/- 0.86 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 1213 (3.52, 3.52, 45.70 ppm): 1 diagonal assignment: * HA2 GLY 101 - HA2 GLY 101 (1.00) kept Peak 1214 (4.60, 4.60, 54.68 ppm): 1 diagonal assignment: * HA LYS+ 102 - HA LYS+ 102 (1.00) kept Peak 1215 (1.81, 4.60, 54.68 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 160.3: * O T QB LYS+ 102 - HA LYS+ 102 2.37 +/- 0.08 98.671% * 99.0531% (1.00 10.00 6.31 160.27) = 99.999% kept HG12 ILE 103 - HA LYS+ 102 4.91 +/- 0.16 1.298% * 0.0338% (0.34 1.00 0.02 22.52) = 0.000% T HB VAL 41 - HA LYS+ 102 9.71 +/- 1.05 0.027% * 0.4821% (0.49 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 102 13.70 +/- 0.64 0.003% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 102 18.33 +/- 0.57 0.000% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HA LYS+ 102 21.12 +/- 0.46 0.000% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 102 21.72 +/- 0.20 0.000% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 102 23.42 +/- 1.01 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 102 19.50 +/- 0.67 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 102 26.44 +/- 0.39 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1216 (1.45, 4.60, 54.68 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 160.3: * O T HG2 LYS+ 102 - HA LYS+ 102 3.15 +/- 0.41 99.808% * 99.3298% (1.00 10.00 5.75 160.27) = 100.000% kept HG LEU 40 - HA LYS+ 102 9.86 +/- 0.39 0.135% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 102 13.56 +/- 0.87 0.023% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 102 16.58 +/- 0.63 0.006% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 102 17.92 +/- 1.64 0.004% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA LYS+ 102 19.54 +/- 0.90 0.003% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 102 18.97 +/- 0.46 0.003% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 102 16.26 +/- 0.39 0.007% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 102 19.55 +/- 0.43 0.002% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 102 19.47 +/- 1.34 0.003% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 102 19.29 +/- 0.25 0.002% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 102 19.48 +/- 0.97 0.003% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 102 21.15 +/- 0.62 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.97 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 = 160.2: * O T HG3 LYS+ 102 - HA LYS+ 102 3.28 +/- 0.65 73.682% * 96.7067% (1.00 10.00 5.05 160.27) = 99.986% kept QB LEU 98 - HA LYS+ 102 4.14 +/- 0.15 23.646% * 0.0330% (0.34 1.00 0.02 1.81) = 0.011% T HG3 LYS+ 106 - HA LYS+ 102 9.31 +/- 0.23 0.182% * 0.9148% (0.95 10.00 0.02 0.02) = 0.002% HG LEU 98 - HA LYS+ 102 6.12 +/- 0.28 2.424% * 0.0269% (0.28 1.00 0.02 1.81) = 0.001% T HG3 LYS+ 33 - HA LYS+ 102 15.89 +/- 0.99 0.008% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 102 12.81 +/- 0.48 0.028% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 102 15.05 +/- 1.20 0.012% * 0.0965% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 102 24.05 +/- 0.84 0.001% * 0.9479% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 102 15.60 +/- 0.38 0.008% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 102 16.82 +/- 0.99 0.005% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 102 20.29 +/- 0.50 0.002% * 0.0398% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 102 22.90 +/- 2.66 0.001% * 0.0587% (0.61 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 102 25.39 +/- 0.27 0.000% * 0.0959% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 102 19.98 +/- 0.38 0.002% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.50 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 = 160.3: * T QD LYS+ 102 - HA LYS+ 102 2.54 +/- 0.70 99.472% * 98.2489% (1.00 10.00 5.05 160.27) = 100.000% kept QD LYS+ 38 - HA LYS+ 102 9.76 +/- 0.92 0.092% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 102 8.06 +/- 0.23 0.244% * 0.0219% (0.22 1.00 0.02 1.49) = 0.000% QD LYS+ 106 - HA LYS+ 102 9.20 +/- 0.94 0.170% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 102 14.22 +/- 0.50 0.008% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 102 22.62 +/- 0.93 0.000% * 0.5562% (0.57 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 102 15.02 +/- 0.79 0.007% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 102 16.78 +/- 0.95 0.004% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 102 23.64 +/- 0.58 0.000% * 0.6749% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 102 19.02 +/- 0.70 0.002% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 102 22.86 +/- 0.19 0.000% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 102 21.62 +/- 0.60 0.001% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.02 A, kept. Peak 1219 (3.02, 4.60, 54.68 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 160.3: * T QE LYS+ 102 - HA LYS+ 102 3.14 +/- 0.27 99.767% * 98.4155% (1.00 10.00 5.05 160.27) = 99.998% kept T QE LYS+ 99 - HA LYS+ 102 9.22 +/- 0.34 0.179% * 0.6760% (0.69 10.00 0.02 1.49) = 0.001% T QE LYS+ 38 - HA LYS+ 102 11.42 +/- 0.94 0.054% * 0.9085% (0.92 10.00 0.02 0.02) = 0.000% Distance limit 3.44 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 = 160.3: * O T HA LYS+ 102 - QB LYS+ 102 2.37 +/- 0.08 99.963% * 99.1785% (1.00 10.00 6.31 160.27) = 100.000% kept T HA LYS+ 102 - HB VAL 41 9.71 +/- 1.05 0.027% * 0.4456% (0.45 10.00 0.02 0.02) = 0.000% HA CYS 21 - HB VAL 41 12.93 +/- 0.58 0.004% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB VAL 41 12.99 +/- 0.57 0.004% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB LYS+ 102 20.03 +/- 0.44 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QB LYS+ 102 19.77 +/- 0.40 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 20 - QB LYS+ 102 20.13 +/- 0.60 0.000% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB VAL 41 21.15 +/- 0.63 0.000% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HA CYS 50 - QB LYS+ 102 24.26 +/- 0.26 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 41 21.46 +/- 0.45 0.000% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 49 - QB LYS+ 102 28.62 +/- 0.29 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 41 25.88 +/- 0.52 0.000% * 0.0288% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 3.03 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 = 160.3: * O T HG2 LYS+ 102 - QB LYS+ 102 2.35 +/- 0.13 97.680% * 96.6607% (1.00 10.00 5.31 160.27) = 99.999% kept HG LEU 73 - HB VAL 41 4.90 +/- 0.54 1.559% * 0.0426% (0.44 1.00 0.02 0.94) = 0.001% HG LEU 40 - HB VAL 41 5.80 +/- 0.83 0.612% * 0.0348% (0.36 1.00 0.02 19.68) = 0.000% T HG2 LYS+ 102 - HB VAL 41 10.85 +/- 1.40 0.015% * 0.4343% (0.45 10.00 0.02 0.02) = 0.000% HG LEU 40 - QB LYS+ 102 8.45 +/- 0.96 0.061% * 0.0774% (0.80 1.00 0.02 0.02) = 0.000% T HG LEU 67 - HB VAL 41 11.78 +/- 0.85 0.007% * 0.2983% (0.31 10.00 0.02 0.02) = 0.000% T HG LEU 67 - QB LYS+ 102 15.53 +/- 1.94 0.002% * 0.6640% (0.69 10.00 0.02 0.02) = 0.000% T QG LYS+ 66 - HB VAL 41 14.69 +/- 0.89 0.002% * 0.3767% (0.39 10.00 0.02 0.02) = 0.000% T QG LYS+ 66 - QB LYS+ 102 17.03 +/- 0.85 0.001% * 0.8385% (0.87 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB VAL 41 10.02 +/- 0.77 0.019% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 102 13.20 +/- 0.68 0.004% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB VAL 41 10.02 +/- 1.32 0.024% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QB LYS+ 102 14.41 +/- 0.97 0.002% * 0.0664% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 120 - QB LYS+ 102 13.78 +/- 0.51 0.003% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 61 - HB VAL 41 13.85 +/- 0.57 0.002% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 102 17.22 +/- 0.52 0.001% * 0.0774% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 80 - HB VAL 41 14.61 +/- 1.13 0.002% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 61 - QB LYS+ 102 17.80 +/- 0.48 0.001% * 0.0509% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HB VAL 41 16.89 +/- 0.57 0.001% * 0.0348% (0.36 1.00 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 102 17.89 +/- 0.33 0.001% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 102 19.28 +/- 1.13 0.000% * 0.0330% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 120 - HB VAL 41 15.94 +/- 0.34 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 102 18.28 +/- 0.85 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - QB LYS+ 102 18.99 +/- 0.63 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB VAL 41 17.69 +/- 0.53 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 115 - HB VAL 41 19.19 +/- 0.70 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 1223 (1.38, 1.81, 34.65 ppm): 28 chemical-shift based assignments, quality = 0.991, support = 4.72, residual support = 158.7: * O T HG3 LYS+ 102 - QB LYS+ 102 2.33 +/- 0.18 90.930% * 81.7214% (1.00 10.00 4.75 160.27) = 98.914% kept T QB LEU 98 - HB VAL 41 4.16 +/- 1.02 6.903% * 11.7891% (0.15 10.00 1.88 11.87) = 1.083% kept T HB VAL 42 - HB VAL 41 6.49 +/- 0.27 0.216% * 0.3599% (0.44 10.00 0.02 24.72) = 0.001% QB LEU 98 - QB LYS+ 102 4.95 +/- 0.22 1.091% * 0.0279% (0.34 1.00 0.02 1.81) = 0.000% T HG3 LYS+ 33 - HB VAL 41 8.08 +/- 1.03 0.081% * 0.3474% (0.43 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QB LYS+ 102 8.85 +/- 0.40 0.034% * 0.7731% (0.95 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HB VAL 41 7.06 +/- 0.63 0.155% * 0.0366% (0.45 1.00 0.02 0.94) = 0.000% T HB VAL 42 - QB LYS+ 102 11.88 +/- 0.71 0.006% * 0.8010% (0.98 10.00 0.02 0.02) = 0.000% HG LEU 98 - HB VAL 41 6.33 +/- 1.02 0.399% * 0.0102% (0.12 1.00 0.02 11.87) = 0.000% HG LEU 98 - QB LYS+ 102 6.89 +/- 0.33 0.152% * 0.0227% (0.28 1.00 0.02 1.81) = 0.000% T HG3 LYS+ 102 - HB VAL 41 11.50 +/- 1.27 0.009% * 0.3672% (0.45 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 102 14.89 +/- 1.18 0.002% * 0.7731% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB VAL 41 12.92 +/- 0.96 0.003% * 0.3474% (0.43 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB VAL 41 16.39 +/- 0.91 0.001% * 0.3599% (0.44 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 102 14.70 +/- 0.96 0.002% * 0.0815% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 102 21.54 +/- 0.81 0.000% * 0.8010% (0.98 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB LYS+ 102 22.82 +/- 0.41 0.000% * 0.8100% (0.99 10.00 0.02 0.02) = 0.000% QB ALA 12 - HB VAL 41 15.56 +/- 2.62 0.004% * 0.0223% (0.27 1.00 0.02 0.02) = 0.000% QB ALA 124 - QB LYS+ 102 13.82 +/- 1.05 0.003% * 0.0162% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 102 15.51 +/- 0.42 0.001% * 0.0307% (0.38 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HB VAL 41 23.87 +/- 0.45 0.000% * 0.3639% (0.45 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB VAL 41 12.27 +/- 0.41 0.005% * 0.0057% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB VAL 41 14.13 +/- 0.50 0.002% * 0.0138% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 102 20.68 +/- 2.50 0.000% * 0.0496% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB VAL 41 15.23 +/- 1.38 0.002% * 0.0073% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 102 19.10 +/- 0.48 0.000% * 0.0336% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB VAL 41 17.52 +/- 0.55 0.001% * 0.0151% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 102 19.04 +/- 0.34 0.000% * 0.0126% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1224 (1.68, 1.81, 34.65 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 160.3: * O T QD LYS+ 102 - QB LYS+ 102 2.40 +/- 0.33 98.802% * 94.6216% (1.00 10.00 4.75 160.27) = 99.999% kept T QD LYS+ 38 - QB LYS+ 102 8.26 +/- 1.08 0.096% * 0.7577% (0.80 10.00 0.02 0.02) = 0.001% QD LYS+ 99 - QB LYS+ 102 5.85 +/- 0.75 0.710% * 0.0211% (0.22 1.00 0.02 1.49) = 0.000% T QD LYS+ 38 - HB VAL 41 9.94 +/- 0.45 0.025% * 0.3404% (0.36 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HB VAL 41 10.94 +/- 1.14 0.020% * 0.4252% (0.45 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB VAL 41 7.23 +/- 0.42 0.185% * 0.0175% (0.18 1.00 0.02 0.94) = 0.000% QD LYS+ 106 - QB LYS+ 102 8.84 +/- 0.92 0.066% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB VAL 41 8.57 +/- 0.49 0.067% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 102 11.94 +/- 0.58 0.009% * 0.0498% (0.53 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB VAL 41 15.76 +/- 1.05 0.002% * 0.2407% (0.25 10.00 0.02 0.02) = 0.000% T HB2 LEU 123 - HB VAL 41 17.48 +/- 0.50 0.001% * 0.3925% (0.41 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 102 21.41 +/- 0.30 0.000% * 0.8951% (0.95 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QB LYS+ 102 20.22 +/- 0.95 0.000% * 0.5357% (0.57 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 102 21.37 +/- 0.64 0.000% * 0.6500% (0.69 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HB VAL 41 20.14 +/- 0.47 0.000% * 0.4022% (0.43 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 102 15.93 +/- 0.73 0.002% * 0.0873% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 102 14.73 +/- 0.60 0.002% * 0.0389% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB VAL 41 13.89 +/- 0.92 0.003% * 0.0275% (0.29 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB VAL 41 12.73 +/- 1.05 0.006% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 102 17.01 +/- 0.81 0.001% * 0.0612% (0.65 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB VAL 41 15.09 +/- 0.73 0.002% * 0.0224% (0.24 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB VAL 41 24.23 +/- 0.71 0.000% * 0.2920% (0.31 10.00 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 102 20.49 +/- 0.63 0.000% * 0.0536% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB VAL 41 20.46 +/- 0.61 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.06 A, kept. Peak 1225 (3.02, 1.81, 34.65 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 160.3: * T QE LYS+ 102 - QB LYS+ 102 2.48 +/- 0.41 99.480% * 97.2926% (1.00 10.00 4.75 160.27) = 99.997% kept T QE LYS+ 99 - QB LYS+ 102 7.17 +/- 0.72 0.277% * 0.6683% (0.69 10.00 0.02 1.49) = 0.002% T QE LYS+ 99 - HB VAL 41 7.65 +/- 0.32 0.160% * 0.3003% (0.31 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - QB LYS+ 102 9.85 +/- 1.13 0.044% * 0.8981% (0.92 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HB VAL 41 10.95 +/- 0.40 0.020% * 0.4036% (0.41 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HB VAL 41 11.53 +/- 0.90 0.018% * 0.4372% (0.45 10.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1226 (4.60, 1.45, 25.01 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 160.3: * O T HA LYS+ 102 - HG2 LYS+ 102 3.15 +/- 0.41 99.997% * 99.7392% (1.00 10.00 5.75 160.27) = 100.000% kept HA CYS 21 - HG2 LYS+ 102 22.54 +/- 0.76 0.001% * 0.0833% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG2 LYS+ 102 23.55 +/- 1.13 0.001% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG2 LYS+ 102 22.97 +/- 0.87 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG2 LYS+ 102 28.22 +/- 0.87 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG2 LYS+ 102 33.01 +/- 0.84 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.01 A, kept. Peak 1227 (1.81, 1.45, 25.01 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 160.3: * O T QB LYS+ 102 - HG2 LYS+ 102 2.35 +/- 0.13 99.866% * 98.4503% (1.00 10.00 5.31 160.27) = 100.000% kept T HB VAL 41 - HG2 LYS+ 102 10.85 +/- 1.40 0.015% * 0.4792% (0.49 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 LYS+ 102 7.60 +/- 0.63 0.115% * 0.0336% (0.34 1.00 0.02 22.52) = 0.000% T QB LYS+ 66 - HG2 LYS+ 102 18.96 +/- 1.06 0.000% * 0.6763% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 LYS+ 102 14.40 +/- 1.04 0.002% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG2 LYS+ 102 22.01 +/- 0.91 0.000% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 102 24.10 +/- 0.99 0.000% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 102 20.09 +/- 1.20 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 102 24.46 +/- 1.28 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG2 LYS+ 102 28.83 +/- 1.16 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 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 = 4.41, residual support = 160.3: * O T HG3 LYS+ 102 - HG2 LYS+ 102 1.75 +/- 0.00 99.921% * 96.7067% (1.00 10.00 4.41 160.27) = 100.000% kept QB LEU 98 - HG2 LYS+ 102 6.03 +/- 0.46 0.067% * 0.0330% (0.34 1.00 0.02 1.81) = 0.000% T HG3 LYS+ 106 - HG2 LYS+ 102 11.47 +/- 1.24 0.002% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 102 8.51 +/- 0.61 0.009% * 0.0269% (0.28 1.00 0.02 1.81) = 0.000% T HG3 LYS+ 33 - HG2 LYS+ 102 16.24 +/- 1.62 0.000% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - HG2 LYS+ 102 14.31 +/- 0.91 0.000% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 102 16.80 +/- 1.14 0.000% * 0.0965% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HG2 LYS+ 102 25.13 +/- 1.03 0.000% * 0.9479% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 102 17.80 +/- 0.50 0.000% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 102 16.54 +/- 1.08 0.000% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 102 23.03 +/- 2.99 0.000% * 0.0587% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 102 22.65 +/- 1.04 0.000% * 0.0398% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG2 LYS+ 102 27.21 +/- 1.25 0.000% * 0.0959% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG2 LYS+ 102 21.90 +/- 0.68 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1230 (1.68, 1.45, 25.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.41, residual support = 160.3: * O T QD LYS+ 102 - HG2 LYS+ 102 2.19 +/- 0.01 99.845% * 98.2489% (1.00 10.00 4.41 160.27) = 100.000% kept QD LYS+ 38 - HG2 LYS+ 102 8.32 +/- 1.90 0.064% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG2 LYS+ 102 7.59 +/- 0.82 0.080% * 0.0219% (0.22 1.00 0.02 1.49) = 0.000% QD LYS+ 106 - HG2 LYS+ 102 11.20 +/- 1.37 0.009% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 102 15.10 +/- 1.33 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 102 23.53 +/- 1.35 0.000% * 0.5562% (0.57 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 102 25.60 +/- 1.57 0.000% * 0.6749% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 102 16.83 +/- 0.92 0.001% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 102 19.39 +/- 1.20 0.000% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 102 19.19 +/- 0.81 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 102 25.25 +/- 0.94 0.000% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 102 24.15 +/- 1.16 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.49 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 = 4.41, residual support = 160.3: * O T QE LYS+ 102 - HG2 LYS+ 102 3.26 +/- 0.11 99.517% * 98.4155% (1.00 10.00 4.41 160.27) = 99.996% kept T QE LYS+ 38 - HG2 LYS+ 102 9.99 +/- 1.96 0.210% * 0.9085% (0.92 10.00 0.02 0.02) = 0.002% T QE LYS+ 99 - HG2 LYS+ 102 8.93 +/- 0.70 0.273% * 0.6760% (0.69 10.00 0.02 1.49) = 0.002% Distance limit 4.59 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 = 160.3: * O T HA LYS+ 102 - HG3 LYS+ 102 3.28 +/- 0.65 99.497% * 97.9004% (1.00 10.00 5.05 160.27) = 99.999% kept T HA LYS+ 102 - HG3 LYS+ 106 9.31 +/- 0.23 0.286% * 0.1784% (0.18 10.00 0.02 0.02) = 0.001% T HA LYS+ 102 - HG3 LYS+ 33 15.89 +/- 0.99 0.012% * 0.4863% (0.50 10.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 33 12.33 +/- 1.29 0.060% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% T HA LYS+ 102 - HG3 LYS+ 65 24.05 +/- 0.84 0.001% * 0.7967% (0.81 10.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 65 13.21 +/- 1.18 0.037% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 65 17.04 +/- 1.12 0.008% * 0.0665% (0.68 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 106 12.47 +/- 0.23 0.050% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 33 13.91 +/- 0.92 0.025% * 0.0096% (0.10 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 65 18.10 +/- 1.28 0.006% * 0.0357% (0.36 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 65 21.72 +/- 1.44 0.002% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 102 23.13 +/- 1.06 0.001% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 65 22.25 +/- 1.03 0.002% * 0.0388% (0.40 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 102 23.57 +/- 1.14 0.001% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 106 20.84 +/- 0.38 0.002% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 106 19.45 +/- 0.37 0.004% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 102 23.53 +/- 1.06 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 102 28.50 +/- 0.93 0.000% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 33 25.76 +/- 0.90 0.001% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 106 19.75 +/- 0.56 0.003% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 106 24.51 +/- 0.38 0.001% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 33 27.88 +/- 0.67 0.000% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 33 29.28 +/- 1.15 0.000% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 102 33.31 +/- 0.97 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.06 A, kept. Peak 1233 (1.81, 1.38, 25.01 ppm): 40 chemical-shift based assignments, quality = 0.968, support = 4.88, residual support = 160.2: * O T QB LYS+ 102 - HG3 LYS+ 102 2.33 +/- 0.18 53.820% * 79.3050% (1.00 10.00 4.75 160.27) = 84.244% kept O QB LYS+ 65 - HG3 LYS+ 65 2.40 +/- 0.16 45.138% * 17.6847% (0.80 1.00 5.59 160.02) = 15.755% kept HB3 GLN 17 - HG3 LYS+ 65 7.00 +/- 1.34 0.276% * 0.0314% (0.40 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 33 8.08 +/- 1.03 0.043% * 0.1918% (0.24 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 65 6.56 +/- 0.61 0.168% * 0.0443% (0.56 1.00 0.02 26.25) = 0.000% HB2 LEU 71 - HG3 LYS+ 33 6.40 +/- 1.06 0.191% * 0.0380% (0.48 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 106 8.85 +/- 0.40 0.019% * 0.1445% (0.18 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 102 7.78 +/- 0.82 0.074% * 0.0271% (0.34 1.00 0.02 22.52) = 0.000% T HB VAL 41 - HG3 LYS+ 102 11.50 +/- 1.27 0.005% * 0.3860% (0.49 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 106 5.74 +/- 0.20 0.250% * 0.0049% (0.06 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 33 14.89 +/- 1.18 0.001% * 0.3939% (0.50 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 65 16.39 +/- 0.91 0.000% * 0.3141% (0.40 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 106 12.92 +/- 0.96 0.002% * 0.0703% (0.09 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 65 13.80 +/- 0.92 0.001% * 0.0623% (0.79 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 102 15.07 +/- 1.02 0.001% * 0.0765% (0.97 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 65 21.54 +/- 0.81 0.000% * 0.6454% (0.81 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 33 14.16 +/- 1.68 0.001% * 0.0192% (0.24 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 13.06 +/- 1.10 0.002% * 0.0100% (0.13 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 106 13.79 +/- 0.33 0.001% * 0.0133% (0.17 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 65 18.38 +/- 1.13 0.000% * 0.0596% (0.75 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 33 17.57 +/- 1.02 0.000% * 0.0386% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 102 19.25 +/- 0.90 0.000% * 0.0545% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 33 17.40 +/- 1.09 0.000% * 0.0271% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 33 15.80 +/- 0.81 0.001% * 0.0134% (0.17 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 106 16.35 +/- 0.49 0.000% * 0.0139% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 106 15.81 +/- 0.45 0.001% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 102 22.38 +/- 0.80 0.000% * 0.0777% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 102 24.25 +/- 1.02 0.000% * 0.0732% (0.92 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 106 18.39 +/- 0.41 0.000% * 0.0142% (0.18 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 65 21.04 +/- 0.91 0.000% * 0.0220% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 20.24 +/- 1.11 0.000% * 0.0122% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 15.43 +/- 0.60 0.001% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 102 25.02 +/- 1.24 0.000% * 0.0386% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 33 25.71 +/- 0.68 0.000% * 0.0364% (0.46 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 20.83 +/- 1.34 0.000% * 0.0100% (0.13 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 18.38 +/- 0.53 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 106 22.74 +/- 0.54 0.000% * 0.0070% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 22.99 +/- 1.26 0.000% * 0.0061% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 28.97 +/- 1.06 0.000% * 0.0122% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 29.72 +/- 0.73 0.000% * 0.0061% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.55 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 = 4.41, residual support = 160.3: * O T HG2 LYS+ 102 - HG3 LYS+ 102 1.75 +/- 0.00 98.655% * 96.9231% (1.00 10.00 4.41 160.27) = 99.999% kept QB ALA 61 - HG3 LYS+ 65 4.43 +/- 1.02 1.222% * 0.0415% (0.43 1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HG3 LYS+ 65 6.12 +/- 0.80 0.068% * 0.0684% (0.71 1.00 0.02 26.25) = 0.000% HG LEU 67 - HG3 LYS+ 65 8.94 +/- 1.89 0.015% * 0.0542% (0.56 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 33 8.46 +/- 0.68 0.009% * 0.0472% (0.49 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 106 11.47 +/- 1.24 0.002% * 0.1766% (0.18 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 65 9.33 +/- 0.80 0.005% * 0.0542% (0.56 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 102 10.94 +/- 0.89 0.002% * 0.0776% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 33 8.72 +/- 1.15 0.009% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 33 16.24 +/- 1.62 0.000% * 0.4815% (0.50 10.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 33 12.36 +/- 1.39 0.001% * 0.0386% (0.40 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 65 14.20 +/- 0.94 0.000% * 0.0773% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 65 14.48 +/- 1.10 0.000% * 0.0632% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 106 11.25 +/- 0.32 0.001% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 102 15.69 +/- 1.00 0.000% * 0.0950% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 106 11.39 +/- 0.44 0.001% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 65 12.50 +/- 1.30 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 65 15.01 +/- 1.15 0.000% * 0.0632% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 33 13.91 +/- 1.48 0.000% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 65 25.13 +/- 1.03 0.000% * 0.7888% (0.81 10.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 33 15.58 +/- 1.88 0.000% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 65 13.96 +/- 0.77 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 102 17.54 +/- 1.04 0.000% * 0.0666% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 106 14.54 +/- 0.76 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 65 15.00 +/- 1.11 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 102 18.84 +/- 2.09 0.000% * 0.0666% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 106 11.68 +/- 0.35 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 65 15.70 +/- 1.01 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 106 12.37 +/- 0.14 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 102 20.51 +/- 1.31 0.000% * 0.0841% (0.87 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 33 16.89 +/- 0.84 0.000% * 0.0253% (0.26 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 33 18.50 +/- 1.25 0.000% * 0.0418% (0.43 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 102 16.86 +/- 0.91 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 33 16.18 +/- 1.48 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 102 20.97 +/- 1.05 0.000% * 0.0776% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 106 13.32 +/- 0.59 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 106 16.62 +/- 0.67 0.000% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 106 16.24 +/- 0.43 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 106 16.96 +/- 1.67 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 106 15.85 +/- 0.33 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 102 21.19 +/- 0.79 0.000% * 0.0510% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 102 21.31 +/- 0.83 0.000% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 102 22.19 +/- 1.68 0.000% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 65 21.50 +/- 1.38 0.000% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 102 21.31 +/- 1.32 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 33 23.65 +/- 0.84 0.000% * 0.0386% (0.40 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 102 22.98 +/- 1.15 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 106 18.67 +/- 1.16 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 33 21.52 +/- 1.06 0.000% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 33 22.89 +/- 0.60 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 106 20.45 +/- 0.56 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 33 25.83 +/- 1.06 0.000% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 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 = 0.78, support = 4.12, residual support = 159.9: * O T QD LYS+ 102 - HG3 LYS+ 102 2.48 +/- 0.06 24.499% * 65.1393% (1.00 10.00 4.00 160.27) = 60.089% kept O T QD LYS+ 65 - HG3 LYS+ 65 2.36 +/- 0.15 34.382% * 30.0118% (0.46 10.00 4.28 160.02) = 38.854% kept O QD LYS+ 106 - HG3 LYS+ 106 2.29 +/- 0.16 41.016% * 0.6848% (0.05 1.00 4.63 134.23) = 1.058% kept T QD LYS+ 102 - HG3 LYS+ 106 9.64 +/- 1.01 0.010% * 0.1187% (0.18 10.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 102 8.83 +/- 1.78 0.021% * 0.0522% (0.80 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 33 10.21 +/- 0.68 0.006% * 0.1330% (0.20 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 102 7.83 +/- 0.79 0.031% * 0.0145% (0.22 1.00 0.02 1.49) = 0.000% QD LYS+ 38 - HG3 LYS+ 33 10.40 +/- 1.14 0.006% * 0.0259% (0.40 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 65 14.58 +/- 0.97 0.001% * 0.2179% (0.33 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 33 15.95 +/- 1.14 0.000% * 0.3236% (0.50 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 102 11.08 +/- 1.47 0.006% * 0.0162% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 106 9.04 +/- 0.49 0.011% * 0.0062% (0.10 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 102 17.40 +/- 1.06 0.000% * 0.2678% (0.41 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 106 14.42 +/- 0.57 0.001% * 0.0815% (0.13 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 33 17.69 +/- 1.24 0.000% * 0.1832% (0.28 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 65 14.92 +/- 0.92 0.001% * 0.0489% (0.75 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 106 14.98 +/- 0.82 0.001% * 0.0488% (0.07 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 102 15.09 +/- 1.12 0.001% * 0.0343% (0.53 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 65 23.61 +/- 0.78 0.000% * 0.5301% (0.81 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 65 22.78 +/- 1.21 0.000% * 0.3641% (0.56 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 102 23.93 +/- 1.16 0.000% * 0.3688% (0.57 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 106 10.73 +/- 0.47 0.004% * 0.0026% (0.04 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 102 25.53 +/- 1.40 0.000% * 0.4474% (0.69 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 65 18.10 +/- 1.11 0.000% * 0.0501% (0.77 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 33 13.78 +/- 1.47 0.001% * 0.0072% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 102 19.50 +/- 1.08 0.000% * 0.0601% (0.92 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 33 16.79 +/- 1.28 0.000% * 0.0209% (0.32 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 106 20.15 +/- 0.79 0.000% * 0.0672% (0.10 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 65 17.51 +/- 0.64 0.000% * 0.0279% (0.43 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 106 13.92 +/- 0.83 0.001% * 0.0067% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 102 19.57 +/- 1.67 0.000% * 0.0421% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 106 15.25 +/- 0.32 0.000% * 0.0112% (0.17 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 106 15.39 +/- 0.72 0.000% * 0.0110% (0.17 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 65 16.95 +/- 0.58 0.000% * 0.0118% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 106 16.00 +/- 0.84 0.000% * 0.0077% (0.12 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 106 17.15 +/- 0.80 0.000% * 0.0095% (0.15 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 65 22.45 +/- 0.71 0.000% * 0.0424% (0.65 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 65 21.52 +/- 1.27 0.000% * 0.0300% (0.46 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 65 23.02 +/- 1.18 0.000% * 0.0343% (0.53 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 102 25.44 +/- 1.00 0.000% * 0.0616% (0.95 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 33 31.45 +/- 0.79 0.000% * 0.2223% (0.34 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 65 20.10 +/- 0.65 0.000% * 0.0132% (0.20 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 102 24.27 +/- 1.33 0.000% * 0.0369% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 33 23.48 +/- 1.44 0.000% * 0.0299% (0.46 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 33 19.45 +/- 1.12 0.000% * 0.0081% (0.12 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 33 22.37 +/- 1.23 0.000% * 0.0170% (0.26 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 33 25.87 +/- 0.71 0.000% * 0.0306% (0.47 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 33 26.48 +/- 0.81 0.000% * 0.0183% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1237 (3.02, 1.38, 25.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 160.3: * O T QE LYS+ 102 - HG3 LYS+ 102 2.21 +/- 0.14 99.902% * 94.7812% (1.00 10.00 4.00 160.27) = 100.000% kept T QE LYS+ 99 - HG3 LYS+ 102 9.28 +/- 0.69 0.021% * 0.6511% (0.69 10.00 0.02 1.49) = 0.000% T QE LYS+ 38 - HG3 LYS+ 102 10.52 +/- 1.83 0.015% * 0.8749% (0.92 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 106 9.30 +/- 0.94 0.034% * 0.1727% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 33 10.28 +/- 1.10 0.013% * 0.4346% (0.46 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 33 12.38 +/- 1.61 0.006% * 0.3234% (0.34 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 106 11.71 +/- 0.68 0.005% * 0.1186% (0.13 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 65 15.36 +/- 0.68 0.001% * 0.5298% (0.56 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 33 16.70 +/- 1.10 0.001% * 0.4708% (0.50 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 65 23.18 +/- 0.89 0.000% * 0.7120% (0.75 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 65 23.86 +/- 0.93 0.000% * 0.7713% (0.81 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 106 18.81 +/- 0.85 0.000% * 0.1594% (0.17 10.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 160.3: * T HA LYS+ 102 - QD LYS+ 102 2.54 +/- 0.70 99.468% * 99.0980% (1.00 10.00 5.05 160.27) = 100.000% kept HA1 GLY 109 - HD2 LYS+ 111 7.30 +/- 0.64 0.496% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% T HA LYS+ 102 - QD LYS+ 65 22.62 +/- 0.93 0.000% * 0.2505% (0.25 10.00 0.02 0.02) = 0.000% T HA LYS+ 102 - HD2 LYS+ 111 23.64 +/- 0.58 0.000% * 0.2591% (0.26 10.00 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 65 12.57 +/- 1.26 0.018% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 65 16.01 +/- 1.26 0.004% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 102 20.83 +/- 0.78 0.001% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA CYS 50 - HD2 LYS+ 111 15.98 +/- 0.60 0.004% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 102 20.44 +/- 1.06 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 65 16.72 +/- 0.94 0.003% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 65 19.76 +/- 0.95 0.001% * 0.0162% (0.16 1.00 0.02 0.02) = 0.000% HA TRP 49 - HD2 LYS+ 111 20.21 +/- 0.74 0.001% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 102 21.27 +/- 0.84 0.001% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 102 25.20 +/- 0.97 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 65 20.73 +/- 0.77 0.001% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 102 29.45 +/- 1.01 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA CYS 21 - HD2 LYS+ 111 27.31 +/- 0.39 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HD2 LYS+ 111 24.48 +/- 0.51 0.000% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 4.17 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 = 0.788, support = 4.84, residual support = 160.2: * O T QB LYS+ 102 - QD LYS+ 102 2.40 +/- 0.33 38.565% * 77.3438% (1.00 10.00 4.75 160.27) = 71.846% kept O T QB LYS+ 65 - QD LYS+ 65 2.19 +/- 0.18 61.000% * 19.1619% (0.25 10.00 5.07 160.02) = 28.154% kept HG12 ILE 103 - QD LYS+ 102 6.53 +/- 0.79 0.132% * 0.0264% (0.34 1.00 0.02 22.52) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 9.27 +/- 0.51 0.011% * 0.1867% (0.24 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 102 10.94 +/- 1.14 0.006% * 0.3765% (0.49 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 65 6.60 +/- 1.20 0.163% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 65 6.39 +/- 0.38 0.111% * 0.0134% (0.17 1.00 0.02 26.25) = 0.000% T HG LEU 123 - QD LYS+ 65 12.29 +/- 1.09 0.003% * 0.0302% (0.04 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 20.69 +/- 0.69 0.000% * 0.7581% (0.98 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 14.34 +/- 0.74 0.001% * 0.0746% (0.97 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 21.30 +/- 0.96 0.000% * 0.7140% (0.92 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 17.20 +/- 0.92 0.000% * 0.1805% (0.23 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 15.76 +/- 1.05 0.000% * 0.0952% (0.12 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 13.32 +/- 1.15 0.001% * 0.0189% (0.24 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 19.43 +/- 0.73 0.000% * 0.1982% (0.26 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 20.22 +/- 0.95 0.000% * 0.1955% (0.25 10.00 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 102 18.78 +/- 0.93 0.000% * 0.1193% (0.15 10.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 111 10.56 +/- 0.86 0.006% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 21.37 +/- 0.64 0.000% * 0.2022% (0.26 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 17.97 +/- 0.84 0.000% * 0.0531% (0.69 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HD2 LYS+ 111 17.22 +/- 1.22 0.000% * 0.0312% (0.04 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 24.23 +/- 0.71 0.000% * 0.0984% (0.13 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 18.12 +/- 0.80 0.000% * 0.0139% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 23.14 +/- 0.99 0.000% * 0.0376% (0.49 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 19.59 +/- 0.47 0.000% * 0.0069% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 19.97 +/- 0.86 0.000% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 65 19.18 +/- 0.86 0.000% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 26.09 +/- 0.52 0.000% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 102 25.48 +/- 1.14 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 26.98 +/- 1.18 0.000% * 0.0098% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 1240 (1.45, 1.68, 29.29 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 4.41, residual support = 160.3: * O T HG2 LYS+ 102 - QD LYS+ 102 2.19 +/- 0.01 95.142% * 98.4875% (1.00 10.00 4.41 160.27) = 99.999% kept QB ALA 61 - QD LYS+ 65 4.38 +/- 0.76 4.084% * 0.0131% (0.13 1.00 0.02 0.02) = 0.001% QG LYS+ 66 - QD LYS+ 65 5.79 +/- 1.03 0.449% * 0.0216% (0.22 1.00 0.02 26.25) = 0.000% QB ALA 110 - HD2 LYS+ 111 6.40 +/- 0.33 0.162% * 0.0079% (0.08 1.00 0.02 9.12) = 0.000% HG LEU 67 - QD LYS+ 65 8.76 +/- 1.21 0.038% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 102 10.74 +/- 0.71 0.008% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 LYS+ 111 8.80 +/- 0.52 0.024% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 65 9.22 +/- 0.54 0.019% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 115 - HD2 LYS+ 111 8.18 +/- 0.97 0.049% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 102 14.47 +/- 1.02 0.001% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 65 13.77 +/- 1.17 0.002% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 102 16.67 +/- 0.85 0.001% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 65 13.79 +/- 0.81 0.002% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 102 17.81 +/- 1.84 0.000% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 65 11.96 +/- 1.36 0.005% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 120 - HD2 LYS+ 111 11.89 +/- 0.72 0.004% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 65 14.50 +/- 1.14 0.001% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 102 15.44 +/- 0.85 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 102 18.74 +/- 0.87 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QD LYS+ 102 19.06 +/- 1.01 0.000% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QD LYS+ 65 23.53 +/- 1.35 0.000% * 0.2489% (0.25 10.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 65 13.00 +/- 0.61 0.002% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD LYS+ 102 19.31 +/- 0.67 0.000% * 0.0518% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 111 15.50 +/- 0.60 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HD2 LYS+ 111 25.60 +/- 1.57 0.000% * 0.2575% (0.26 10.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 65 14.11 +/- 1.03 0.001% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 65 14.61 +/- 0.68 0.001% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 102 18.75 +/- 0.82 0.000% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 LYS+ 111 17.93 +/- 0.86 0.000% * 0.0223% (0.23 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 102 19.51 +/- 1.44 0.000% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 102 19.65 +/- 0.82 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 102 20.60 +/- 0.98 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - HD2 LYS+ 111 21.89 +/- 0.58 0.000% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 67 - HD2 LYS+ 111 22.54 +/- 1.76 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 111 23.66 +/- 0.43 0.000% * 0.0252% (0.26 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 65 20.16 +/- 1.41 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 111 22.81 +/- 0.76 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 111 25.22 +/- 1.15 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 111 27.59 +/- 0.63 0.000% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1241 (1.38, 1.68, 29.29 ppm): 42 chemical-shift based assignments, quality = 0.812, support = 4.07, residual support = 160.2: * O T HG3 LYS+ 102 - QD LYS+ 102 2.48 +/- 0.06 42.320% * 76.0877% (1.00 10.00 4.00 160.27) = 74.953% kept O T HG3 LYS+ 65 - QD LYS+ 65 2.36 +/- 0.15 57.080% * 18.8507% (0.25 10.00 4.28 160.02) = 25.046% kept T HG3 LYS+ 106 - QD LYS+ 102 9.64 +/- 1.01 0.019% * 0.7198% (0.95 10.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 102 5.98 +/- 0.57 0.260% * 0.0260% (0.34 1.00 0.02 1.81) = 0.000% HB2 LYS+ 112 - HD2 LYS+ 111 6.11 +/- 0.66 0.233% * 0.0197% (0.26 1.00 0.02 26.94) = 0.000% HG LEU 98 - QD LYS+ 102 7.84 +/- 0.77 0.055% * 0.0212% (0.28 1.00 0.02 1.81) = 0.000% T HB3 LEU 73 - QD LYS+ 102 15.81 +/- 1.23 0.001% * 0.7592% (1.00 10.00 0.02 0.02) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 10.81 +/- 0.46 0.006% * 0.0818% (0.11 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 102 15.95 +/- 1.14 0.001% * 0.7198% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD2 LYS+ 111 14.42 +/- 0.57 0.001% * 0.1882% (0.25 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 102 13.73 +/- 0.71 0.002% * 0.0746% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 65 11.50 +/- 0.90 0.005% * 0.0189% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 65 17.69 +/- 1.24 0.000% * 0.1819% (0.24 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 102 23.61 +/- 0.78 0.000% * 0.7458% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD LYS+ 65 13.91 +/- 1.32 0.002% * 0.0192% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 65 20.15 +/- 0.79 0.000% * 0.1819% (0.24 10.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 15.51 +/- 0.81 0.001% * 0.0286% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 65 14.20 +/- 1.31 0.001% * 0.0117% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD2 LYS+ 111 22.78 +/- 1.21 0.000% * 0.1950% (0.26 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 65 11.78 +/- 1.26 0.005% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - HD2 LYS+ 111 23.37 +/- 1.05 0.000% * 0.1985% (0.26 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 12.66 +/- 1.37 0.003% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 65 23.93 +/- 1.16 0.000% * 0.1923% (0.25 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 15.79 +/- 1.01 0.001% * 0.0151% (0.20 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 65 17.01 +/- 0.93 0.000% * 0.0191% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD2 LYS+ 111 25.53 +/- 1.40 0.000% * 0.1989% (0.26 10.00 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 102 21.90 +/- 2.52 0.000% * 0.0461% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 15.74 +/- 0.82 0.001% * 0.0079% (0.10 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 20.13 +/- 1.02 0.000% * 0.0313% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 42 - HD2 LYS+ 111 19.18 +/- 0.62 0.000% * 0.0195% (0.26 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 102 24.26 +/- 1.02 0.000% * 0.0754% (0.99 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 65 16.54 +/- 1.01 0.001% * 0.0066% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 16.82 +/- 0.57 0.000% * 0.0075% (0.10 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD2 LYS+ 111 31.45 +/- 0.79 0.000% * 0.1882% (0.25 10.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 18.50 +/- 0.77 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 102 20.24 +/- 0.73 0.000% * 0.0117% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.36 +/- 1.01 0.000% * 0.0053% (0.07 1.00 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 111 19.79 +/- 0.46 0.000% * 0.0068% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 20.11 +/- 0.81 0.000% * 0.0055% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 19.58 +/- 1.02 0.000% * 0.0039% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 LYS+ 111 22.16 +/- 0.56 0.000% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 111 31.77 +/- 1.69 0.000% * 0.0121% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1242 (1.68, 1.68, 29.29 ppm): 3 diagonal assignments: * QD LYS+ 102 - QD LYS+ 102 (1.00) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.18) kept QD LYS+ 65 - QD LYS+ 65 (0.14) kept Peak 1243 (3.02, 1.68, 29.29 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 160.3: * O T QE LYS+ 102 - QD LYS+ 102 2.11 +/- 0.02 99.975% * 97.1326% (1.00 10.00 4.00 160.27) = 100.000% kept T QE LYS+ 38 - QD LYS+ 102 10.31 +/- 1.53 0.010% * 0.8966% (0.92 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - QD LYS+ 102 9.41 +/- 0.56 0.014% * 0.6672% (0.69 10.00 0.02 1.49) = 0.000% T QE LYS+ 99 - QD LYS+ 65 14.57 +/- 0.72 0.001% * 0.1686% (0.17 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HD2 LYS+ 111 21.97 +/- 1.12 0.000% * 0.2539% (0.26 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 65 21.51 +/- 1.06 0.000% * 0.2266% (0.23 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 65 22.32 +/- 0.92 0.000% * 0.2455% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HD2 LYS+ 111 21.29 +/- 1.04 0.000% * 0.1744% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HD2 LYS+ 111 30.68 +/- 0.81 0.000% * 0.2344% (0.24 10.00 0.02 0.02) = 0.000% Distance limit 3.02 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 = 160.3: * T HA LYS+ 102 - QE LYS+ 102 3.14 +/- 0.27 99.751% * 98.6090% (1.00 10.00 5.05 160.27) = 99.999% kept T HA LYS+ 102 - QE LYS+ 99 9.22 +/- 0.34 0.179% * 0.6725% (0.68 10.00 0.02 1.49) = 0.001% T HA LYS+ 102 - QE LYS+ 38 11.42 +/- 0.94 0.054% * 0.2257% (0.23 10.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 99 18.48 +/- 0.52 0.003% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 102 21.32 +/- 0.95 0.001% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 102 20.14 +/- 1.05 0.002% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 99 17.56 +/- 0.62 0.004% * 0.0133% (0.13 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 99 20.76 +/- 0.71 0.001% * 0.0327% (0.33 1.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 38 20.23 +/- 0.43 0.002% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 99 23.12 +/- 0.51 0.001% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 102 21.68 +/- 0.93 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 102 25.21 +/- 0.99 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 102 29.48 +/- 1.07 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 99 27.57 +/- 0.49 0.000% * 0.0435% (0.44 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 38 21.35 +/- 0.44 0.001% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 38 28.55 +/- 0.73 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 38 29.90 +/- 0.44 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 38 33.74 +/- 0.52 0.000% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.05 A, kept. Peak 1245 (1.81, 3.02, 42.50 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 160.3: * T QB LYS+ 102 - QE LYS+ 102 2.48 +/- 0.41 98.287% * 97.3354% (1.00 10.00 4.75 160.27) = 99.997% kept T QB LYS+ 102 - QE LYS+ 99 7.17 +/- 0.72 0.274% * 0.6638% (0.68 10.00 0.02 1.49) = 0.002% T HB VAL 41 - QE LYS+ 99 7.65 +/- 0.32 0.156% * 0.3231% (0.33 10.00 0.02 0.02) = 0.001% HG12 ILE 103 - QE LYS+ 102 6.66 +/- 0.68 0.962% * 0.0332% (0.34 1.00 0.02 22.52) = 0.000% T QB LYS+ 102 - QE LYS+ 38 9.85 +/- 1.13 0.044% * 0.2228% (0.23 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QE LYS+ 102 11.53 +/- 0.90 0.018% * 0.4738% (0.49 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 99 8.43 +/- 0.65 0.102% * 0.0641% (0.66 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QE LYS+ 38 10.95 +/- 0.40 0.020% * 0.1085% (0.11 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 99 9.90 +/- 0.68 0.037% * 0.0456% (0.47 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 99 9.66 +/- 0.57 0.043% * 0.0226% (0.23 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 99 13.08 +/- 0.56 0.007% * 0.0651% (0.67 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 102 14.95 +/- 0.69 0.003% * 0.0939% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 38 11.72 +/- 0.48 0.014% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 99 10.98 +/- 1.10 0.023% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 99 15.66 +/- 0.63 0.002% * 0.0323% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 102 18.10 +/- 0.73 0.001% * 0.0669% (0.69 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 102 21.14 +/- 1.01 0.000% * 0.0899% (0.92 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 102 20.89 +/- 0.63 0.000% * 0.0954% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 99 19.90 +/- 0.76 0.001% * 0.0613% (0.63 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 38 14.35 +/- 0.84 0.004% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 38 18.67 +/- 0.60 0.001% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 102 18.74 +/- 0.96 0.001% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 102 23.57 +/- 0.94 0.000% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 38 20.68 +/- 0.60 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 38 20.68 +/- 1.42 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 102 25.30 +/- 1.07 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 99 24.00 +/- 0.73 0.000% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 38 27.86 +/- 0.49 0.000% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 38 21.97 +/- 0.82 0.000% * 0.0034% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 38 31.99 +/- 0.59 0.000% * 0.0034% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.01 A, kept. Peak 1246 (1.45, 3.02, 42.50 ppm): 39 chemical-shift based assignments, quality = 0.98, support = 4.31, residual support = 154.1: * O T HG2 LYS+ 102 - QE LYS+ 102 3.26 +/- 0.11 55.382% * 92.6535% (1.00 10.00 4.41 160.27) = 95.700% kept HG LEU 40 - QE LYS+ 99 3.50 +/- 0.66 42.994% * 5.3586% (0.55 1.00 2.12 15.68) = 4.297% kept T HG2 LYS+ 102 - QE LYS+ 99 8.93 +/- 0.70 0.154% * 0.6319% (0.68 10.00 0.02 1.49) = 0.002% HG LEU 67 - QE LYS+ 99 8.44 +/- 1.75 0.578% * 0.0434% (0.47 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 99 7.39 +/- 0.78 0.537% * 0.0434% (0.47 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QE LYS+ 38 9.99 +/- 1.96 0.087% * 0.2121% (0.23 10.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 102 11.08 +/- 0.68 0.034% * 0.0742% (0.80 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 99 11.11 +/- 1.17 0.045% * 0.0548% (0.59 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 99 11.02 +/- 0.58 0.039% * 0.0619% (0.67 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 99 10.56 +/- 0.60 0.054% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 102 14.97 +/- 0.98 0.007% * 0.0908% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 99 13.84 +/- 0.51 0.010% * 0.0332% (0.36 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 38 12.21 +/- 0.49 0.019% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 99 15.07 +/- 0.82 0.006% * 0.0506% (0.55 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 102 17.01 +/- 0.78 0.003% * 0.0636% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 102 18.08 +/- 1.71 0.002% * 0.0636% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 38 14.54 +/- 0.38 0.007% * 0.0208% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 102 18.58 +/- 0.86 0.002% * 0.0742% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 102 15.25 +/- 0.77 0.005% * 0.0231% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 99 14.51 +/- 0.67 0.007% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 102 19.18 +/- 1.14 0.001% * 0.0804% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 38 15.95 +/- 0.71 0.004% * 0.0146% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 102 19.44 +/- 0.63 0.001% * 0.0487% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 99 16.45 +/- 0.89 0.004% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 99 17.35 +/- 0.74 0.003% * 0.0195% (0.21 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 102 18.58 +/- 0.79 0.002% * 0.0286% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 38 17.37 +/- 1.15 0.003% * 0.0146% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 102 19.86 +/- 1.58 0.001% * 0.0316% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 102 20.22 +/- 1.07 0.001% * 0.0231% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 99 20.09 +/- 1.04 0.001% * 0.0216% (0.23 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 102 20.38 +/- 0.90 0.001% * 0.0231% (0.25 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 38 19.88 +/- 0.93 0.001% * 0.0184% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 38 17.05 +/- 0.75 0.003% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 38 20.64 +/- 0.54 0.001% * 0.0112% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 38 19.74 +/- 0.53 0.001% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 38 21.77 +/- 1.15 0.001% * 0.0072% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 38 24.72 +/- 0.69 0.000% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 38 24.37 +/- 0.51 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 38 26.52 +/- 0.80 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.08 A, kept. Peak 1247 (1.38, 3.02, 42.50 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 160.3: * O T HG3 LYS+ 102 - QE LYS+ 102 2.21 +/- 0.14 99.354% * 93.0940% (1.00 10.00 4.00 160.27) = 99.999% kept T HG3 LYS+ 106 - QE LYS+ 102 9.30 +/- 0.94 0.034% * 0.8806% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 99 9.28 +/- 0.69 0.021% * 0.6349% (0.68 10.00 0.02 1.49) = 0.000% QB LEU 98 - QE LYS+ 102 6.44 +/- 0.39 0.181% * 0.0318% (0.34 1.00 0.02 1.81) = 0.000% T HG3 LYS+ 33 - QE LYS+ 99 12.38 +/- 1.61 0.006% * 0.6006% (0.65 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 38 10.52 +/- 1.83 0.014% * 0.2131% (0.23 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 99 11.71 +/- 0.68 0.005% * 0.6006% (0.65 10.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 99 8.11 +/- 0.51 0.048% * 0.0622% (0.67 1.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 99 6.84 +/- 0.39 0.128% * 0.0217% (0.23 1.00 0.02 15.77) = 0.000% T HG3 LYS+ 33 - QE LYS+ 38 10.28 +/- 1.10 0.013% * 0.2016% (0.22 10.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 102 8.15 +/- 0.67 0.050% * 0.0259% (0.28 1.00 0.02 1.81) = 0.000% QB ALA 124 - QE LYS+ 99 8.31 +/- 1.12 0.086% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 99 15.36 +/- 0.68 0.001% * 0.6223% (0.67 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 102 16.70 +/- 1.10 0.001% * 0.8806% (0.95 10.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 99 8.93 +/- 0.60 0.027% * 0.0177% (0.19 1.00 0.02 15.77) = 0.000% HB3 LEU 73 - QE LYS+ 99 12.93 +/- 0.63 0.003% * 0.0633% (0.68 1.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 102 14.02 +/- 0.63 0.002% * 0.0913% (0.98 1.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 38 10.26 +/- 0.57 0.012% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 102 16.28 +/- 1.32 0.001% * 0.0929% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 102 23.86 +/- 0.93 0.000% * 0.9125% (0.98 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 38 18.81 +/- 0.85 0.000% * 0.2016% (0.22 10.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 99 16.37 +/- 2.23 0.001% * 0.0385% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 102 15.55 +/- 1.06 0.001% * 0.0349% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 38 15.69 +/- 3.34 0.002% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 102 15.78 +/- 1.01 0.001% * 0.0184% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 38 23.18 +/- 0.89 0.000% * 0.2089% (0.22 10.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 38 15.86 +/- 0.48 0.001% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 38 16.35 +/- 0.39 0.001% * 0.0213% (0.23 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 38 13.70 +/- 0.73 0.002% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 99 17.40 +/- 0.43 0.000% * 0.0238% (0.26 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 99 20.78 +/- 0.74 0.000% * 0.0629% (0.68 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 99 18.37 +/- 0.84 0.000% * 0.0261% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 102 20.05 +/- 1.11 0.000% * 0.0383% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 102 22.45 +/- 2.54 0.000% * 0.0565% (0.61 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 102 23.97 +/- 0.94 0.000% * 0.0923% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 99 16.49 +/- 0.49 0.001% * 0.0098% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 38 16.61 +/- 1.31 0.001% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 102 20.59 +/- 0.79 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 38 20.20 +/- 0.57 0.000% * 0.0080% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 38 21.22 +/- 0.24 0.000% * 0.0033% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 38 26.13 +/- 0.52 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 38 30.81 +/- 0.58 0.000% * 0.0211% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 2.70 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 = 0.863, support = 4.05, residual support = 163.7: * O T QD LYS+ 102 - QE LYS+ 102 2.11 +/- 0.02 32.523% * 80.9241% (1.00 10.00 4.00 160.27) = 83.734% kept O T QD LYS+ 99 - QE LYS+ 99 2.09 +/- 0.02 34.076% * 12.2869% (0.15 10.00 4.40 175.37) = 13.321% kept O QD LYS+ 38 - QE LYS+ 38 2.10 +/- 0.03 33.332% * 2.7766% (0.18 1.00 3.74 208.94) = 2.945% kept T QD LYS+ 106 - QE LYS+ 102 8.86 +/- 1.29 0.023% * 0.2018% (0.25 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 99 9.41 +/- 0.56 0.004% * 0.5519% (0.68 10.00 0.02 1.49) = 0.000% T QD LYS+ 99 - QE LYS+ 102 8.32 +/- 0.65 0.010% * 0.1802% (0.22 10.00 0.02 1.49) = 0.000% T QD LYS+ 102 - QE LYS+ 38 10.31 +/- 1.53 0.003% * 0.1852% (0.23 10.00 0.02 0.02) = 0.000% QD LYS+ 38 - QE LYS+ 99 8.49 +/- 0.78 0.009% * 0.0442% (0.55 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QE LYS+ 102 9.60 +/- 1.37 0.005% * 0.0648% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 11.98 +/- 0.70 0.001% * 0.1376% (0.17 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 38 10.01 +/- 0.88 0.003% * 0.0412% (0.05 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 99 9.52 +/- 0.88 0.005% * 0.0290% (0.36 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 99 10.46 +/- 0.86 0.003% * 0.0509% (0.63 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 99 14.57 +/- 0.72 0.000% * 0.3125% (0.39 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 102 13.59 +/- 0.90 0.001% * 0.0426% (0.53 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 102 21.97 +/- 1.12 0.000% * 0.5559% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 13.12 +/- 0.58 0.001% * 0.0227% (0.28 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 99 21.29 +/- 1.04 0.000% * 0.3791% (0.47 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 102 22.32 +/- 0.92 0.000% * 0.4582% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 102 17.22 +/- 1.51 0.000% * 0.0524% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 102 18.08 +/- 0.97 0.000% * 0.0747% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 16.24 +/- 1.08 0.000% * 0.0333% (0.41 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 17.83 +/- 0.94 0.000% * 0.0462% (0.06 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 38 21.51 +/- 1.06 0.000% * 0.1049% (0.13 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 99 19.10 +/- 0.67 0.000% * 0.0357% (0.44 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 102 22.27 +/- 1.01 0.000% * 0.0766% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 99 20.73 +/- 0.70 0.000% * 0.0522% (0.65 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 102 20.91 +/- 1.32 0.000% * 0.0458% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 16.57 +/- 0.41 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 99 21.32 +/- 0.78 0.000% * 0.0312% (0.39 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 38 21.52 +/- 0.72 0.000% * 0.0171% (0.21 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 38 20.75 +/- 0.97 0.000% * 0.0120% (0.15 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 38 30.68 +/- 0.81 0.000% * 0.1272% (0.16 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 38 20.06 +/- 0.75 0.000% * 0.0097% (0.12 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 38 28.51 +/- 0.46 0.000% * 0.0175% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 38 28.35 +/- 0.56 0.000% * 0.0105% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.48 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 = 0.56, support = 5.94, residual support = 139.1: O T HG12 ILE 103 - HA ILE 103 2.13 +/- 0.15 85.207% * 16.3310% (0.20 10.00 6.08 139.08) = 54.826% kept * O T HB ILE 103 - HA ILE 103 2.91 +/- 0.03 13.894% * 82.5223% (1.00 10.00 5.76 139.08) = 45.173% kept QB LYS+ 106 - HA ILE 103 5.96 +/- 0.17 0.197% * 0.0661% (0.80 1.00 0.02 0.02) = 0.001% HB3 ASP- 105 - HA ILE 103 6.73 +/- 0.16 0.093% * 0.0818% (0.99 1.00 0.02 4.74) = 0.000% HB3 LYS+ 38 - HA THR 39 4.94 +/- 0.09 0.581% * 0.0068% (0.08 1.00 0.02 16.20) = 0.000% QB LYS+ 33 - HA THR 39 9.23 +/- 0.56 0.014% * 0.0258% (0.31 1.00 0.02 0.02) = 0.000% T HB ILE 103 - HA THR 39 14.00 +/- 0.44 0.001% * 0.2726% (0.33 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA THR 39 11.89 +/- 1.25 0.004% * 0.0272% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 103 14.78 +/- 0.48 0.001% * 0.0781% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 103 12.14 +/- 0.66 0.003% * 0.0206% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA THR 39 14.22 +/- 0.48 0.001% * 0.0270% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 103 18.54 +/- 1.86 0.000% * 0.0823% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA ILE 103 16.07 +/- 0.65 0.000% * 0.0339% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 103 18.31 +/- 0.31 0.000% * 0.0740% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA THR 39 15.26 +/- 0.36 0.001% * 0.0218% (0.26 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 103 19.07 +/- 0.33 0.000% * 0.0689% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA THR 39 12.55 +/- 0.46 0.002% * 0.0054% (0.07 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA ILE 103 18.15 +/- 0.63 0.000% * 0.0310% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA THR 39 16.79 +/- 0.88 0.000% * 0.0112% (0.14 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ILE 103 24.77 +/- 0.63 0.000% * 0.0823% (1.00 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA ILE 103 22.47 +/- 0.40 0.000% * 0.0339% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA THR 39 24.75 +/- 0.34 0.000% * 0.0228% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA THR 39 26.71 +/- 0.75 0.000% * 0.0245% (0.30 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA THR 39 24.02 +/- 0.58 0.000% * 0.0102% (0.12 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA THR 39 29.17 +/- 0.57 0.000% * 0.0272% (0.33 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA THR 39 29.49 +/- 0.60 0.000% * 0.0112% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1252 (0.98, 4.28, 62.30 ppm): 16 chemical-shift based assignments, quality = 0.934, support = 5.43, residual support = 139.1: * O T QG2 ILE 103 - HA ILE 103 2.82 +/- 0.06 74.294% * 68.5552% (1.00 10.00 5.49 139.08) = 88.048% kept T QD1 ILE 103 - HA ILE 103 3.49 +/- 0.32 22.490% * 30.7355% (0.45 10.00 5.01 139.08) = 11.950% kept QD2 LEU 40 - HA ILE 103 5.23 +/- 0.36 1.915% * 0.0662% (0.97 1.00 0.02 0.02) = 0.002% QD2 LEU 40 - HA THR 39 5.85 +/- 0.24 0.962% * 0.0219% (0.32 1.00 0.02 24.24) = 0.000% QD2 LEU 71 - HA THR 39 7.74 +/- 0.56 0.200% * 0.0128% (0.19 1.00 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 12.35 +/- 0.30 0.010% * 0.2265% (0.33 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA ILE 103 11.35 +/- 1.54 0.023% * 0.0672% (0.98 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA THR 39 9.17 +/- 0.76 0.068% * 0.0222% (0.32 1.00 0.02 0.02) = 0.000% T QD1 ILE 103 - HA THR 39 12.21 +/- 0.61 0.011% * 0.1015% (0.15 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 13.23 +/- 0.35 0.007% * 0.0388% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 12.69 +/- 0.36 0.009% * 0.0191% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA ILE 103 14.61 +/- 0.63 0.004% * 0.0282% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 17.70 +/- 0.43 0.001% * 0.0672% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 14.63 +/- 0.44 0.004% * 0.0063% (0.09 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 19.36 +/- 0.74 0.001% * 0.0222% (0.32 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA THR 39 18.79 +/- 0.71 0.001% * 0.0093% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 0.605, support = 5.24, residual support = 139.1: * T QD1 ILE 103 - HA ILE 103 3.49 +/- 0.32 22.491% * 78.2519% (0.92 10.00 5.01 139.08) = 52.845% kept O T QG2 ILE 103 - HA ILE 103 2.82 +/- 0.06 74.298% * 21.1374% (0.25 10.00 5.49 139.08) = 47.154% kept QD2 LEU 40 - HA ILE 103 5.23 +/- 0.36 1.915% * 0.0131% (0.15 1.00 0.02 0.02) = 0.001% QD2 LEU 71 - HA THR 39 7.74 +/- 0.56 0.200% * 0.0234% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA THR 39 5.85 +/- 0.24 0.962% * 0.0043% (0.05 1.00 0.02 24.24) = 0.000% T QD1 ILE 103 - HA THR 39 12.21 +/- 0.61 0.011% * 0.2585% (0.30 10.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 12.69 +/- 0.36 0.009% * 0.0846% (1.00 1.00 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 12.35 +/- 0.30 0.010% * 0.0698% (0.08 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 13.23 +/- 0.35 0.007% * 0.0708% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA ILE 103 11.35 +/- 1.54 0.023% * 0.0148% (0.18 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA THR 39 9.17 +/- 0.76 0.068% * 0.0049% (0.06 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 14.63 +/- 0.44 0.004% * 0.0279% (0.33 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 17.70 +/- 0.43 0.001% * 0.0289% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 19.36 +/- 0.74 0.001% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 5.76, residual support = 139.1: * O T HA ILE 103 - HB ILE 103 2.91 +/- 0.03 99.950% * 98.6567% (1.00 10.00 5.76 139.08) = 100.000% kept T HA THR 39 - HB ILE 103 14.00 +/- 0.44 0.008% * 0.7164% (0.73 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HB ILE 103 12.74 +/- 0.38 0.015% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HA SER 85 - HB ILE 103 14.78 +/- 0.57 0.006% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB ILE 103 12.30 +/- 0.58 0.019% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB THR 77 - HB ILE 103 19.34 +/- 0.69 0.001% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB ILE 103 22.72 +/- 0.67 0.000% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB ILE 103 20.07 +/- 0.74 0.001% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB ILE 103 26.31 +/- 0.40 0.000% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HA MET 11 - HB ILE 103 30.50 +/- 3.26 0.000% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB ILE 103 26.31 +/- 1.20 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB ILE 103 29.94 +/- 2.47 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.839, support = 4.89, residual support = 139.1: * O T QG2 ILE 103 - HB ILE 103 2.13 +/- 0.01 52.143% * 68.8462% (1.00 10.00 4.96 139.08) = 70.859% kept O T QD1 ILE 103 - HB ILE 103 2.18 +/- 0.24 47.829% * 30.8659% (0.45 10.00 4.70 139.08) = 29.141% kept QD2 LEU 40 - HB ILE 103 7.64 +/- 0.36 0.026% * 0.0664% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 13.65 +/- 1.50 0.001% * 0.0675% (0.98 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 15.28 +/- 0.45 0.000% * 0.0390% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 103 15.31 +/- 0.66 0.000% * 0.0283% (0.41 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 14.48 +/- 0.34 0.001% * 0.0191% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 19.23 +/- 0.43 0.000% * 0.0675% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 1257 (0.96, 1.86, 38.31 ppm): 7 chemical-shift based assignments, quality = 0.77, support = 4.76, residual support = 139.1: * O T QD1 ILE 103 - HB ILE 103 2.18 +/- 0.24 47.829% * 78.5650% (0.92 10.00 4.70 139.08) = 77.251% kept O T QG2 ILE 103 - HB ILE 103 2.13 +/- 0.01 52.143% * 21.2220% (0.25 10.00 4.96 139.08) = 22.749% kept QD2 LEU 40 - HB ILE 103 7.64 +/- 0.36 0.026% * 0.0131% (0.15 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 14.48 +/- 0.34 0.001% * 0.0849% (1.00 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 15.28 +/- 0.45 0.000% * 0.0711% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 13.65 +/- 1.50 0.001% * 0.0149% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 19.23 +/- 0.43 0.000% * 0.0290% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 1258 (4.28, 0.98, 18.17 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.49, residual support = 139.1: * O T HA ILE 103 - QG2 ILE 103 2.82 +/- 0.06 99.878% * 98.6567% (1.00 10.00 5.49 139.08) = 100.000% kept T HA THR 39 - QG2 ILE 103 12.35 +/- 0.30 0.014% * 0.7164% (0.73 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 ILE 103 9.97 +/- 0.35 0.053% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 ILE 103 12.39 +/- 0.49 0.014% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 ILE 103 10.93 +/- 0.48 0.031% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB THR 77 - QG2 ILE 103 15.76 +/- 0.57 0.003% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 ILE 103 15.65 +/- 0.63 0.004% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 ILE 103 19.17 +/- 0.48 0.001% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 ILE 103 20.78 +/- 0.42 0.001% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 ILE 103 26.07 +/- 2.56 0.000% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 ILE 103 22.17 +/- 0.87 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 ILE 103 25.51 +/- 1.87 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1259 (1.86, 0.98, 18.17 ppm): 13 chemical-shift based assignments, quality = 0.985, support = 4.97, residual support = 139.1: * O T HB ILE 103 - QG2 ILE 103 2.13 +/- 0.01 87.041% * 82.9317% (1.00 10.00 4.96 139.08) = 98.114% kept O T HG12 ILE 103 - QG2 ILE 103 3.14 +/- 0.07 8.435% * 16.4121% (0.20 10.00 5.34 139.08) = 1.882% kept QB LYS+ 106 - QG2 ILE 103 3.61 +/- 0.28 4.077% * 0.0664% (0.80 1.00 0.02 0.02) = 0.004% HB3 ASP- 105 - QG2 ILE 103 5.17 +/- 0.24 0.439% * 0.0822% (0.99 1.00 0.02 4.74) = 0.000% HB3 GLN 90 - QG2 ILE 103 14.23 +/- 0.45 0.001% * 0.0744% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 ILE 103 14.63 +/- 0.44 0.001% * 0.0785% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 ILE 103 12.75 +/- 0.54 0.002% * 0.0207% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 ILE 103 13.91 +/- 0.62 0.001% * 0.0341% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 103 15.61 +/- 0.42 0.001% * 0.0693% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 103 17.43 +/- 1.76 0.000% * 0.0827% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG2 ILE 103 14.53 +/- 0.56 0.001% * 0.0311% (0.38 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 ILE 103 20.32 +/- 0.58 0.000% * 0.0827% (1.00 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 ILE 103 17.67 +/- 0.53 0.000% * 0.0341% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.64 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 = 5.01, residual support = 139.1: * T HA ILE 103 - QD1 ILE 103 3.49 +/- 0.32 98.710% * 98.6567% (0.92 10.00 5.01 139.08) = 99.999% kept T HA THR 39 - QD1 ILE 103 12.21 +/- 0.61 0.057% * 0.7164% (0.67 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QD1 ILE 103 9.09 +/- 0.48 0.346% * 0.0933% (0.87 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 ILE 103 8.37 +/- 0.75 0.659% * 0.0274% (0.26 1.00 0.02 0.02) = 0.000% HA SER 85 - QD1 ILE 103 10.31 +/- 0.50 0.171% * 0.0967% (0.90 1.00 0.02 0.02) = 0.000% HB THR 77 - QD1 ILE 103 14.05 +/- 0.53 0.026% * 0.0967% (0.90 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QD1 ILE 103 16.80 +/- 0.65 0.009% * 0.0790% (0.74 1.00 0.02 0.02) = 0.000% HA ALA 57 - QD1 ILE 103 15.53 +/- 0.84 0.015% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QD1 ILE 103 20.36 +/- 0.44 0.003% * 0.0598% (0.56 1.00 0.02 0.02) = 0.000% HA MET 11 - QD1 ILE 103 25.00 +/- 2.75 0.001% * 0.0911% (0.85 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 ILE 103 21.24 +/- 1.23 0.002% * 0.0220% (0.21 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 ILE 103 24.39 +/- 2.08 0.001% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.802, support = 4.69, residual support = 139.1: * O T HB ILE 103 - QD1 ILE 103 2.18 +/- 0.24 48.997% * 82.9317% (0.92 10.00 4.70 139.08) = 83.595% kept O T HG12 ILE 103 - QD1 ILE 103 2.15 +/- 0.01 48.576% * 16.4121% (0.18 10.00 4.62 139.08) = 16.401% kept QB LYS+ 106 - QD1 ILE 103 4.22 +/- 0.54 2.368% * 0.0664% (0.74 1.00 0.02 0.02) = 0.003% HB3 ASP- 105 - QD1 ILE 103 7.63 +/- 0.74 0.054% * 0.0822% (0.91 1.00 0.02 4.74) = 0.000% HB3 GLN 90 - QD1 ILE 103 12.54 +/- 0.47 0.001% * 0.0744% (0.83 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 ILE 103 13.04 +/- 0.60 0.001% * 0.0785% (0.87 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 103 13.49 +/- 0.49 0.001% * 0.0693% (0.77 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 103 12.28 +/- 0.74 0.001% * 0.0207% (0.23 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD1 ILE 103 14.81 +/- 0.89 0.001% * 0.0311% (0.35 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD1 ILE 103 18.18 +/- 1.46 0.000% * 0.0827% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD1 ILE 103 15.87 +/- 0.90 0.000% * 0.0341% (0.38 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 ILE 103 20.16 +/- 0.79 0.000% * 0.0827% (0.92 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 ILE 103 17.66 +/- 0.41 0.000% * 0.0341% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 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 = 219.0: * O T HB2 LEU 104 - HA LEU 104 3.02 +/- 0.01 99.913% * 99.7433% (0.87 10.00 5.98 219.01) = 100.000% kept QG2 VAL 108 - HA LEU 104 10.79 +/- 0.21 0.048% * 0.1110% (0.96 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HA LEU 104 12.16 +/- 0.68 0.025% * 0.0651% (0.56 1.00 0.02 0.02) = 0.000% HG LEU 63 - HA LEU 104 13.75 +/- 0.94 0.013% * 0.0201% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 104 20.96 +/- 0.79 0.001% * 0.0605% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1268 (0.86, 4.32, 55.17 ppm): 6 chemical-shift based assignments, quality = 0.763, support = 5.31, residual support = 219.0: * O T HB3 LEU 104 - HA LEU 104 2.47 +/- 0.06 99.958% * 99.4463% (0.76 10.00 5.31 219.01) = 100.000% kept QG1 VAL 70 - HA LEU 104 10.31 +/- 0.41 0.020% * 0.1256% (0.96 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 104 11.10 +/- 0.72 0.013% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 104 14.30 +/- 0.68 0.003% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA LEU 104 13.32 +/- 0.61 0.004% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 104 16.08 +/- 1.21 0.001% * 0.1167% (0.89 1.00 0.02 0.02) = 0.000% Distance limit 2.86 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 = 5.87, residual support = 219.0: * O T HG LEU 104 - HA LEU 104 3.41 +/- 0.25 97.942% * 99.5259% (1.00 10.00 5.87 219.01) = 99.998% kept HB3 LYS+ 121 - HA LEU 104 7.34 +/- 0.96 1.412% * 0.0995% (1.00 1.00 0.02 0.02) = 0.001% HD2 LYS+ 121 - HA LEU 104 8.35 +/- 0.98 0.619% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LEU 104 16.21 +/- 0.31 0.009% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 104 17.41 +/- 0.95 0.006% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LEU 104 20.03 +/- 0.66 0.003% * 0.0960% (0.96 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HA LEU 104 19.11 +/- 1.62 0.004% * 0.0374% (0.37 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 104 19.17 +/- 0.35 0.003% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 104 21.24 +/- 0.67 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.18 A, kept. Peak 1270 (0.60, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.963, support = 5.31, residual support = 219.0: * T QD1 LEU 104 - HA LEU 104 3.52 +/- 0.38 99.688% * 98.8828% (0.96 10.00 5.31 219.01) = 99.999% kept T QD1 LEU 63 - HA LEU 104 10.26 +/- 0.49 0.192% * 0.4212% (0.41 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - HA LEU 104 13.05 +/- 0.45 0.042% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 104 13.28 +/- 0.55 0.040% * 0.0783% (0.76 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 104 16.78 +/- 0.46 0.009% * 0.0889% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HA LEU 104 14.50 +/- 0.31 0.023% * 0.0255% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 104 18.26 +/- 0.64 0.006% * 0.0820% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.22 A, kept. Peak 1271 (0.73, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 6.08, residual support = 219.0: * T QD2 LEU 104 - HA LEU 104 2.06 +/- 0.33 99.818% * 98.7440% (1.00 10.00 6.08 219.01) = 99.999% kept T QD1 LEU 98 - HA LEU 104 6.58 +/- 0.40 0.152% * 0.3048% (0.31 10.00 0.02 4.47) = 0.000% T QG1 VAL 41 - HA LEU 104 10.05 +/- 0.82 0.013% * 0.1954% (0.20 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA LEU 104 9.97 +/- 0.44 0.015% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HA LEU 104 15.94 +/- 0.61 0.001% * 0.5590% (0.56 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 104 18.18 +/- 0.56 0.000% * 0.0953% (0.96 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA LEU 104 18.63 +/- 0.53 0.000% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.03 A, kept. Peak 1272 (4.32, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 5.98, residual support = 219.0: * O T HA LEU 104 - HB2 LEU 104 3.02 +/- 0.01 99.987% * 99.7454% (0.87 10.00 5.98 219.01) = 100.000% kept HA TRP 87 - HB2 LEU 104 14.11 +/- 0.42 0.010% * 0.0448% (0.39 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 LEU 104 17.98 +/- 0.40 0.002% * 0.0687% (0.60 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB2 LEU 104 23.26 +/- 0.97 0.000% * 0.0764% (0.66 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 LEU 104 27.32 +/- 2.19 0.000% * 0.0647% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 3.43 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 = 5.41, residual support = 219.0: * O T HB3 LEU 104 - HB2 LEU 104 1.75 +/- 0.00 99.979% * 99.4463% (0.66 10.00 5.41 219.01) = 100.000% kept QG1 VAL 70 - HB2 LEU 104 8.01 +/- 0.37 0.012% * 0.1256% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 104 9.02 +/- 0.73 0.006% * 0.1290% (0.86 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 104 10.43 +/- 0.63 0.002% * 0.0535% (0.36 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 104 12.45 +/- 0.75 0.001% * 0.1290% (0.86 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 104 13.90 +/- 1.23 0.000% * 0.1167% (0.78 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 1275 (1.53, 1.04, 43.48 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 6.0, residual support = 219.0: * O T HG LEU 104 - HB2 LEU 104 2.34 +/- 0.17 98.812% * 99.5259% (0.87 10.00 6.00 219.01) = 99.999% kept HB3 LYS+ 121 - HB2 LEU 104 6.05 +/- 1.12 0.593% * 0.0995% (0.87 1.00 0.02 0.02) = 0.001% HD2 LYS+ 121 - HB2 LEU 104 7.15 +/- 1.47 0.589% * 0.0307% (0.27 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LEU 104 15.41 +/- 0.34 0.001% * 0.0976% (0.85 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 LEU 104 14.91 +/- 0.92 0.002% * 0.0684% (0.60 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 LEU 104 17.71 +/- 0.65 0.001% * 0.0960% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB2 LEU 104 17.30 +/- 1.76 0.001% * 0.0374% (0.33 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 104 18.29 +/- 0.69 0.000% * 0.0248% (0.22 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 104 17.69 +/- 0.44 0.001% * 0.0197% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1276 (0.60, 1.04, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.837, support = 5.41, residual support = 219.0: * O T QD1 LEU 104 - HB2 LEU 104 2.61 +/- 0.13 99.822% * 98.8828% (0.84 10.00 5.41 219.01) = 99.999% kept T QD1 LEU 63 - HB2 LEU 104 7.99 +/- 0.53 0.142% * 0.4212% (0.36 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - HB2 LEU 104 11.52 +/- 0.43 0.014% * 0.4212% (0.36 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 104 11.57 +/- 0.62 0.014% * 0.0783% (0.66 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 104 16.22 +/- 0.40 0.002% * 0.0889% (0.75 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 LEU 104 13.75 +/- 0.21 0.005% * 0.0255% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 104 17.22 +/- 0.74 0.001% * 0.0820% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 6.25, residual support = 219.0: * O T QD2 LEU 104 - HB2 LEU 104 3.11 +/- 0.19 97.691% * 99.0156% (0.87 10.00 6.25 219.01) = 99.999% kept T QG1 VAL 41 - HB2 LEU 104 8.55 +/- 0.72 0.279% * 0.1960% (0.17 10.00 0.02 0.02) = 0.001% QD1 LEU 98 - HB2 LEU 104 6.41 +/- 0.63 1.776% * 0.0306% (0.27 1.00 0.02 4.47) = 0.001% T QG2 VAL 18 - HB2 LEU 104 13.63 +/- 0.61 0.015% * 0.5606% (0.49 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB2 LEU 104 8.62 +/- 0.42 0.230% * 0.0338% (0.30 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB2 LEU 104 16.30 +/- 0.63 0.005% * 0.0956% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB2 LEU 104 16.99 +/- 0.52 0.004% * 0.0680% (0.60 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1278 (4.32, 0.86, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.763, support = 5.31, residual support = 219.0: * O T HA LEU 104 - HB3 LEU 104 2.47 +/- 0.06 99.998% * 99.7454% (0.76 10.00 5.31 219.01) = 100.000% kept HA TRP 87 - HB3 LEU 104 15.26 +/- 0.46 0.002% * 0.0448% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 LEU 104 19.18 +/- 0.46 0.000% * 0.0687% (0.52 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 LEU 104 24.57 +/- 1.01 0.000% * 0.0764% (0.58 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 LEU 104 28.53 +/- 2.25 0.000% * 0.0647% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1279 (1.04, 0.86, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.663, support = 5.41, residual support = 219.0: * O T HB2 LEU 104 - HB3 LEU 104 1.75 +/- 0.00 99.995% * 99.7433% (0.66 10.00 5.41 219.01) = 100.000% kept QG2 VAL 108 - HB3 LEU 104 11.26 +/- 0.19 0.001% * 0.1110% (0.74 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LEU 104 10.74 +/- 0.67 0.002% * 0.0651% (0.43 1.00 0.02 0.02) = 0.000% HG LEU 63 - HB3 LEU 104 11.93 +/- 1.01 0.001% * 0.0201% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 104 19.85 +/- 0.75 0.000% * 0.0605% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 1280 (0.86, 0.86, 43.48 ppm): 1 diagonal assignment: * HB3 LEU 104 - HB3 LEU 104 (0.58) kept Peak 1281 (1.53, 0.86, 43.48 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.28, residual support = 219.0: * O T HG LEU 104 - HB3 LEU 104 2.92 +/- 0.17 94.845% * 99.5259% (0.76 10.00 5.28 219.01) = 99.996% kept HB3 LYS+ 121 - HB3 LEU 104 5.47 +/- 0.94 3.559% * 0.0995% (0.76 1.00 0.02 0.02) = 0.004% HD2 LYS+ 121 - HB3 LEU 104 6.76 +/- 1.30 1.582% * 0.0307% (0.24 1.00 0.02 0.02) = 0.001% HB3 LYS+ 111 - HB3 LEU 104 15.87 +/- 0.27 0.004% * 0.0976% (0.75 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 LEU 104 15.36 +/- 0.98 0.005% * 0.0684% (0.52 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 LEU 104 19.29 +/- 0.66 0.001% * 0.0960% (0.74 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB3 LEU 104 18.70 +/- 1.76 0.002% * 0.0374% (0.29 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LEU 104 19.40 +/- 0.76 0.001% * 0.0248% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB3 LEU 104 19.11 +/- 0.43 0.001% * 0.0197% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.92 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 = 219.0: * O T QD1 LEU 104 - HB3 LEU 104 2.24 +/- 0.30 99.956% * 98.8828% (0.74 10.00 5.00 219.01) = 100.000% kept T QD1 LEU 63 - HB3 LEU 104 8.93 +/- 0.52 0.032% * 0.4212% (0.31 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 104 12.92 +/- 0.43 0.004% * 0.4212% (0.31 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 104 12.11 +/- 0.56 0.005% * 0.0783% (0.58 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 104 17.53 +/- 0.42 0.001% * 0.0889% (0.66 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HB3 LEU 104 14.94 +/- 0.24 0.002% * 0.0255% (0.19 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 104 18.62 +/- 0.71 0.000% * 0.0820% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.18 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 = 5.49, residual support = 219.0: * O T QD2 LEU 104 - HB3 LEU 104 2.68 +/- 0.18 99.656% * 99.0156% (0.76 10.00 5.49 219.01) = 100.000% kept T QG1 VAL 41 - HB3 LEU 104 9.76 +/- 0.71 0.053% * 0.1960% (0.15 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - HB3 LEU 104 7.54 +/- 0.54 0.244% * 0.0306% (0.24 1.00 0.02 4.47) = 0.000% T QG2 VAL 18 - HB3 LEU 104 14.86 +/- 0.64 0.004% * 0.5606% (0.43 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 LEU 104 10.06 +/- 0.41 0.041% * 0.0338% (0.26 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB3 LEU 104 17.66 +/- 0.65 0.001% * 0.0956% (0.74 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB3 LEU 104 18.32 +/- 0.53 0.001% * 0.0680% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1284 (4.32, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 5.87, residual support = 219.0: * O T HA LEU 104 - HG LEU 104 3.41 +/- 0.25 99.976% * 99.7454% (1.00 10.00 5.87 219.01) = 100.000% kept HA TRP 87 - HG LEU 104 14.61 +/- 0.46 0.017% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG LEU 104 18.11 +/- 0.41 0.005% * 0.0687% (0.69 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HG LEU 104 22.93 +/- 1.28 0.001% * 0.0764% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 12 - HG LEU 104 26.56 +/- 2.49 0.001% * 0.0647% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1285 (1.04, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 6.0, residual support = 219.0: * O T HB2 LEU 104 - HG LEU 104 2.34 +/- 0.17 99.981% * 99.7433% (0.87 10.00 6.00 219.01) = 100.000% kept QG2 VAL 108 - HG LEU 104 11.89 +/- 0.22 0.006% * 0.1110% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 104 11.68 +/- 0.71 0.007% * 0.0651% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 63 - HG LEU 104 12.43 +/- 0.99 0.005% * 0.0201% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HG LEU 104 21.44 +/- 0.84 0.000% * 0.0605% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1286 (0.86, 1.53, 26.82 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 5.28, residual support = 219.0: * O T HB3 LEU 104 - HG LEU 104 2.92 +/- 0.17 99.562% * 99.4463% (0.76 10.00 5.28 219.01) = 99.999% kept QG1 VAL 70 - HG LEU 104 7.85 +/- 0.50 0.306% * 0.1256% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HG LEU 104 10.20 +/- 0.88 0.064% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 104 11.76 +/- 0.84 0.029% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 104 11.64 +/- 0.74 0.029% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 104 14.41 +/- 1.30 0.009% * 0.1167% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1287 (1.53, 1.53, 26.82 ppm): 1 diagonal assignment: * HG LEU 104 - HG LEU 104 (1.00) kept Peak 1288 (0.60, 1.53, 26.82 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.28, residual support = 219.0: * O T QD1 LEU 104 - HG LEU 104 2.12 +/- 0.02 99.976% * 98.8828% (0.97 10.00 5.28 219.01) = 100.000% kept T QD1 LEU 63 - HG LEU 104 9.32 +/- 0.63 0.015% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 104 11.19 +/- 0.54 0.005% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HG LEU 104 13.30 +/- 0.67 0.002% * 0.0783% (0.76 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 104 16.14 +/- 0.66 0.001% * 0.0889% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 104 17.30 +/- 1.00 0.000% * 0.0820% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HG LEU 104 14.67 +/- 0.43 0.001% * 0.0255% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 1289 (0.73, 1.53, 26.82 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.04, residual support = 219.0: * O T QD2 LEU 104 - HG LEU 104 2.13 +/- 0.01 99.683% * 99.0156% (1.00 10.00 6.04 219.01) = 100.000% kept T QG1 VAL 41 - HG LEU 104 7.67 +/- 0.81 0.061% * 0.1960% (0.20 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 104 6.07 +/- 0.61 0.231% * 0.0306% (0.31 1.00 0.02 4.47) = 0.000% QG1 VAL 43 - HG LEU 104 8.66 +/- 0.42 0.023% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HG LEU 104 14.26 +/- 0.70 0.001% * 0.5606% (0.57 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HG LEU 104 16.07 +/- 0.77 0.001% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 104 17.88 +/- 0.57 0.000% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.08 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 = 219.0: * T HA LEU 104 - QD1 LEU 104 3.52 +/- 0.38 99.363% * 99.2875% (0.96 10.00 5.31 219.01) = 100.000% kept T HA LEU 104 - QD1 LEU 63 10.26 +/- 0.49 0.192% * 0.1829% (0.18 10.00 0.02 0.02) = 0.000% T HA LEU 104 - QD1 LEU 73 13.05 +/- 0.45 0.042% * 0.1829% (0.18 10.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 104 13.76 +/- 0.88 0.032% * 0.0446% (0.43 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 73 12.06 +/- 1.16 0.090% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 73 11.34 +/- 0.50 0.100% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 73 12.23 +/- 0.54 0.064% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 104 16.72 +/- 0.98 0.010% * 0.0684% (0.66 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 73 15.23 +/- 2.14 0.041% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 104 19.25 +/- 1.00 0.004% * 0.0760% (0.74 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 63 13.67 +/- 0.30 0.032% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 63 15.60 +/- 0.86 0.016% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 104 22.23 +/- 1.96 0.002% * 0.0644% (0.62 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 63 16.80 +/- 0.31 0.009% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 63 20.32 +/- 1.04 0.003% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.90 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 = 0.623, support = 4.78, residual support = 181.7: * O T HB2 LEU 104 - QD1 LEU 104 2.61 +/- 0.13 14.465% * 85.8530% (0.84 10.00 5.41 219.01) = 71.884% kept T QD1 ILE 119 - QD1 LEU 63 2.42 +/- 0.61 33.389% * 9.5676% (0.10 10.00 1.85 4.53) = 18.491% kept O T HG LEU 63 - QD1 LEU 63 2.09 +/- 0.01 52.084% * 3.1925% (0.03 10.00 5.66 242.98) = 9.625% kept T HB2 LEU 104 - QD1 LEU 63 7.99 +/- 0.53 0.021% * 0.1581% (0.15 10.00 0.02 0.02) = 0.000% T QD1 ILE 119 - QD1 LEU 104 9.63 +/- 0.46 0.005% * 0.5603% (0.55 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 10.26 +/- 1.02 0.005% * 0.1733% (0.17 10.00 0.02 0.02) = 0.000% T HB2 LEU 104 - QD1 LEU 73 11.52 +/- 0.43 0.002% * 0.1581% (0.15 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 104 10.82 +/- 0.42 0.003% * 0.0955% (0.93 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 63 8.24 +/- 0.44 0.015% * 0.0176% (0.17 1.00 0.02 0.02) = 0.000% T QD1 ILE 119 - QD1 LEU 73 11.58 +/- 0.63 0.002% * 0.1032% (0.10 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 73 11.77 +/- 0.90 0.002% * 0.0319% (0.03 10.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 10.00 +/- 0.55 0.005% * 0.0096% (0.09 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 73 11.24 +/- 0.78 0.002% * 0.0176% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 18.00 +/- 0.73 0.000% * 0.0521% (0.51 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 19.36 +/- 0.62 0.000% * 0.0096% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.56 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 = 220.0: * O T HB3 LEU 104 - QD1 LEU 104 2.24 +/- 0.30 66.502% * 89.6045% (0.74 10.00 5.00 219.01) = 95.666% kept O T HB3 LEU 63 - QD1 LEU 63 2.56 +/- 0.18 30.397% * 8.8779% (0.07 10.00 5.94 242.98) = 4.332% kept QD1 LEU 71 - QD1 LEU 73 4.40 +/- 0.86 1.770% * 0.0214% (0.18 1.00 0.02 0.02) = 0.001% QG1 VAL 70 - QD1 LEU 104 6.16 +/- 0.70 0.160% * 0.1132% (0.93 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 63 4.98 +/- 0.30 0.593% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 9.61 +/- 0.80 0.011% * 0.4820% (0.40 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 7.82 +/- 0.89 0.044% * 0.1162% (0.96 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 73 6.11 +/- 0.67 0.187% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 63 6.16 +/- 0.56 0.167% * 0.0208% (0.17 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 63 8.93 +/- 0.52 0.016% * 0.1650% (0.14 10.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 63 6.74 +/- 0.62 0.096% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 10.19 +/- 0.80 0.009% * 0.1162% (0.96 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 10.65 +/- 1.10 0.007% * 0.0888% (0.07 10.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 8.43 +/- 0.53 0.025% * 0.0208% (0.17 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 73 12.92 +/- 0.43 0.002% * 0.1650% (0.14 10.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 12.52 +/- 1.11 0.002% * 0.1052% (0.87 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 9.77 +/- 0.87 0.010% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 12.67 +/- 0.84 0.002% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1293 (1.53, 0.60, 26.08 ppm): 27 chemical-shift based assignments, quality = 0.965, support = 5.28, residual support = 219.0: * O T HG LEU 104 - QD1 LEU 104 2.12 +/- 0.02 98.170% * 98.9901% (0.97 10.00 5.28 219.01) = 99.999% kept HB3 LYS+ 121 - QD1 LEU 104 5.88 +/- 1.05 0.327% * 0.0990% (0.97 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 104 7.13 +/- 1.33 0.187% * 0.0306% (0.30 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QD1 LEU 63 9.32 +/- 0.63 0.015% * 0.1823% (0.18 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 73 5.04 +/- 0.48 0.678% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 73 5.76 +/- 0.64 0.299% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 63 7.56 +/- 0.64 0.054% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QD1 LEU 73 11.19 +/- 0.54 0.005% * 0.1823% (0.18 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 63 7.45 +/- 1.12 0.123% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 63 7.76 +/- 0.46 0.046% * 0.0125% (0.12 1.00 0.02 6.18) = 0.000% HD3 LYS+ 74 - QD1 LEU 63 8.55 +/- 0.64 0.026% * 0.0176% (0.17 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 73 9.19 +/- 0.43 0.016% * 0.0176% (0.17 1.00 0.02 39.69) = 0.000% QD LYS+ 66 - QD1 LEU 104 12.49 +/- 1.19 0.003% * 0.0680% (0.66 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 63 9.84 +/- 0.49 0.010% * 0.0179% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 63 8.22 +/- 0.38 0.030% * 0.0045% (0.04 1.00 0.02 1.27) = 0.000% HB3 LYS+ 111 - QD1 LEU 104 15.09 +/- 0.37 0.001% * 0.0970% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 104 14.17 +/- 1.49 0.001% * 0.0372% (0.36 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 104 16.39 +/- 0.76 0.000% * 0.0955% (0.93 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 73 15.24 +/- 1.14 0.001% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 104 15.89 +/- 0.82 0.001% * 0.0247% (0.24 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 104 15.48 +/- 0.52 0.001% * 0.0196% (0.19 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 73 14.47 +/- 0.69 0.001% * 0.0125% (0.12 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 73 13.11 +/- 1.39 0.002% * 0.0045% (0.04 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 63 12.80 +/- 0.41 0.002% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 63 14.50 +/- 1.16 0.001% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 73 17.74 +/- 0.54 0.000% * 0.0179% (0.17 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 73 15.68 +/- 1.17 0.001% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.72 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 = 5.52, residual support = 219.0: * O T QD2 LEU 104 - QD1 LEU 104 2.10 +/- 0.03 66.114% * 98.3006% (0.97 10.00 5.52 219.01) = 99.995% kept QG1 VAL 43 - QD1 LEU 73 2.77 +/- 0.77 28.632% * 0.0062% (0.06 1.00 0.02 8.33) = 0.003% T QG1 VAL 41 - QD1 LEU 73 3.84 +/- 0.51 2.347% * 0.0358% (0.04 10.00 0.02 0.94) = 0.001% QD1 ILE 19 - QD1 LEU 73 4.55 +/- 0.65 2.302% * 0.0175% (0.17 1.00 0.02 4.28) = 0.001% T QG2 VAL 18 - QD1 LEU 63 5.89 +/- 0.54 0.182% * 0.1025% (0.10 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 104 7.10 +/- 0.70 0.057% * 0.1945% (0.19 10.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 73 7.29 +/- 0.46 0.041% * 0.1025% (0.10 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 104 6.44 +/- 0.66 0.103% * 0.0303% (0.30 1.00 0.02 4.47) = 0.000% T QD2 LEU 104 - QD1 LEU 63 9.11 +/- 0.51 0.011% * 0.1810% (0.18 10.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 104 12.22 +/- 0.73 0.002% * 0.5565% (0.55 10.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 73 10.46 +/- 0.53 0.005% * 0.1810% (0.18 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 8.32 +/- 0.62 0.020% * 0.0335% (0.33 1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 8.53 +/- 0.50 0.015% * 0.0358% (0.04 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 73 6.41 +/- 0.63 0.088% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 7.22 +/- 0.33 0.043% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 73 9.11 +/- 0.37 0.010% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 63 9.52 +/- 0.48 0.008% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 63 8.76 +/- 0.69 0.016% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 104 14.02 +/- 0.70 0.001% * 0.0949% (0.93 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 63 11.04 +/- 0.43 0.003% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 104 15.73 +/- 0.61 0.000% * 0.0675% (0.66 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1296 (4.32, 0.73, 22.45 ppm): 15 chemical-shift based assignments, quality = 0.998, support = 6.08, residual support = 219.0: * T HA LEU 104 - QD2 LEU 104 2.06 +/- 0.33 99.951% * 99.4871% (1.00 10.00 6.08 219.01) = 100.000% kept T HA LEU 104 - QG1 VAL 41 10.05 +/- 0.82 0.013% * 0.0534% (0.05 10.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 VAL 18 9.98 +/- 1.05 0.017% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD2 LEU 104 12.41 +/- 0.53 0.004% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% T HA LEU 104 - QG2 VAL 18 15.94 +/- 0.61 0.001% * 0.1529% (0.15 10.00 0.02 0.02) = 0.000% HA ASP- 86 - QD2 LEU 104 15.31 +/- 0.50 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG1 VAL 41 12.98 +/- 1.54 0.003% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD2 LEU 104 20.72 +/- 0.85 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 VAL 18 15.27 +/- 1.13 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG1 VAL 41 12.47 +/- 1.20 0.004% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG1 VAL 41 15.68 +/- 2.32 0.002% * 0.0035% (0.03 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD2 LEU 104 23.55 +/- 2.00 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG1 VAL 41 14.01 +/- 1.09 0.002% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG2 VAL 18 16.06 +/- 0.67 0.001% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 VAL 18 18.01 +/- 0.67 0.000% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.02 A, kept. Peak 1297 (1.04, 0.73, 22.45 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 6.25, residual support = 219.0: * O T HB2 LEU 104 - QD2 LEU 104 3.11 +/- 0.19 97.520% * 99.4846% (0.87 10.00 6.25 219.01) = 100.000% kept T HB2 LEU 104 - QG1 VAL 41 8.55 +/- 0.72 0.279% * 0.0534% (0.05 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD2 LEU 104 10.39 +/- 0.20 0.073% * 0.1107% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 18 7.46 +/- 0.51 0.595% * 0.0100% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 63 - QG2 VAL 18 7.17 +/- 0.96 1.222% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QD2 LEU 104 10.90 +/- 0.70 0.058% * 0.0649% (0.57 1.00 0.02 0.02) = 0.000% T HB2 LEU 104 - QG2 VAL 18 13.63 +/- 0.61 0.015% * 0.1529% (0.13 10.00 0.02 0.02) = 0.000% HG LEU 63 - QD2 LEU 104 11.97 +/- 0.79 0.034% * 0.0201% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 VAL 18 11.79 +/- 0.81 0.038% * 0.0170% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG1 VAL 41 11.84 +/- 0.69 0.036% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 41 11.24 +/- 0.59 0.048% * 0.0035% (0.03 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG2 VAL 18 13.88 +/- 0.85 0.014% * 0.0093% (0.08 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD2 LEU 104 18.94 +/- 0.64 0.002% * 0.0603% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 63 - QG1 VAL 41 11.06 +/- 1.03 0.064% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 41 20.00 +/- 0.70 0.001% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.93 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 = 0.461, support = 4.77, residual support = 150.9: * O T HB3 LEU 104 - QD2 LEU 104 2.68 +/- 0.18 15.475% * 83.3286% (0.76 10.00 5.49 219.01) = 51.584% kept O T QG1 VAL 18 - QG2 VAL 18 2.01 +/- 0.06 80.545% * 15.0261% (0.14 10.00 4.00 78.25) = 48.414% kept QD1 LEU 71 - QG1 VAL 41 3.92 +/- 0.97 3.422% * 0.0058% (0.05 1.00 0.02 2.75) = 0.001% QG1 VAL 70 - QD2 LEU 104 7.86 +/- 0.53 0.027% * 0.1052% (0.97 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG1 VAL 41 5.84 +/- 0.80 0.300% * 0.0057% (0.05 1.00 0.02 2.71) = 0.000% T QG1 VAL 18 - QG1 VAL 41 8.29 +/- 1.03 0.025% * 0.0525% (0.05 10.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 13.44 +/- 1.26 0.001% * 0.9779% (0.90 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 9.53 +/- 0.78 0.008% * 0.1081% (0.99 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QG2 VAL 18 7.74 +/- 1.06 0.049% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 18 6.56 +/- 0.80 0.091% * 0.0069% (0.06 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG2 VAL 18 7.98 +/- 0.55 0.024% * 0.0162% (0.15 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 104 11.00 +/- 0.77 0.004% * 0.1081% (0.99 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG1 VAL 41 9.76 +/- 0.71 0.007% * 0.0448% (0.04 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 9.50 +/- 0.56 0.008% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 11.38 +/- 0.68 0.003% * 0.0448% (0.41 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 14.86 +/- 0.64 0.001% * 0.1280% (0.12 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 10.96 +/- 0.77 0.003% * 0.0058% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 9.80 +/- 0.86 0.007% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1299 (1.53, 0.73, 22.45 ppm): 27 chemical-shift based assignments, quality = 1.0, support = 6.04, residual support = 219.0: * O T HG LEU 104 - QD2 LEU 104 2.13 +/- 0.01 94.079% * 99.1827% (1.00 10.00 6.04 219.01) = 99.998% kept HG2 LYS+ 65 - QG2 VAL 18 4.92 +/- 1.57 3.104% * 0.0450% (0.04 1.00 0.24 0.02) = 0.001% HD3 LYS+ 74 - QG2 VAL 18 4.67 +/- 1.00 1.869% * 0.0147% (0.15 1.00 0.02 0.99) = 0.000% HB3 LYS+ 121 - QD2 LEU 104 7.12 +/- 0.70 0.079% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QG1 VAL 41 7.67 +/- 0.81 0.058% * 0.0533% (0.05 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 104 8.14 +/- 1.18 0.052% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG1 VAL 41 5.94 +/- 1.50 0.682% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QG2 VAL 18 9.00 +/- 0.77 0.019% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QG2 VAL 18 14.26 +/- 0.70 0.001% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 104 14.48 +/- 0.85 0.001% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 104 15.32 +/- 0.25 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QG2 VAL 18 9.01 +/- 0.46 0.017% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD2 LEU 104 14.71 +/- 1.43 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD2 LEU 104 17.19 +/- 0.70 0.000% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QG1 VAL 41 8.84 +/- 0.46 0.019% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG2 VAL 18 11.83 +/- 0.86 0.003% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG2 VAL 18 14.55 +/- 0.95 0.001% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG1 VAL 41 12.27 +/- 0.67 0.003% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG1 VAL 41 12.66 +/- 1.15 0.002% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 104 15.67 +/- 0.50 0.001% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG2 VAL 18 15.18 +/- 0.48 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 104 17.75 +/- 0.71 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QG1 VAL 41 13.32 +/- 0.75 0.002% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG2 VAL 18 14.62 +/- 1.08 0.001% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG1 VAL 41 13.40 +/- 1.29 0.002% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QG1 VAL 41 13.62 +/- 1.34 0.002% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG1 VAL 41 18.02 +/- 0.71 0.000% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1300 (0.60, 0.73, 22.45 ppm): 21 chemical-shift based assignments, quality = 0.965, support = 5.52, residual support = 219.0: * O T QD1 LEU 104 - QD2 LEU 104 2.10 +/- 0.03 95.702% * 98.4528% (0.97 10.00 5.52 219.01) = 99.999% kept T QD1 LEU 73 - QG1 VAL 41 3.84 +/- 0.51 3.802% * 0.0225% (0.02 10.00 0.02 0.94) = 0.001% T QD1 LEU 63 - QG2 VAL 18 5.89 +/- 0.54 0.243% * 0.0644% (0.06 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 9.11 +/- 0.51 0.015% * 0.4194% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QG1 VAL 41 7.10 +/- 0.70 0.080% * 0.0529% (0.05 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QG2 VAL 18 7.29 +/- 0.46 0.060% * 0.0644% (0.06 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 10.46 +/- 0.53 0.007% * 0.4194% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QG1 VAL 41 8.53 +/- 0.50 0.022% * 0.0225% (0.02 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QG2 VAL 18 12.22 +/- 0.73 0.003% * 0.1513% (0.15 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 18 8.82 +/- 0.58 0.018% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 104 12.10 +/- 0.45 0.003% * 0.0780% (0.76 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 104 14.11 +/- 0.58 0.001% * 0.0885% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QG2 VAL 18 10.42 +/- 0.56 0.007% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 104 15.34 +/- 0.60 0.001% * 0.0817% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QG1 VAL 41 9.93 +/- 0.88 0.010% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QD2 LEU 104 12.98 +/- 0.40 0.002% * 0.0254% (0.25 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QG2 VAL 18 12.25 +/- 0.62 0.003% * 0.0136% (0.13 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QG1 VAL 41 10.20 +/- 0.64 0.008% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QG2 VAL 18 10.33 +/- 0.76 0.007% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG1 VAL 41 12.92 +/- 0.58 0.002% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QG1 VAL 41 11.32 +/- 0.78 0.004% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1301 (0.73, 0.73, 22.45 ppm): 3 diagonal assignments: * QD2 LEU 104 - QD2 LEU 104 (1.00) kept QG2 VAL 18 - QG2 VAL 18 (0.09) kept QG1 VAL 41 - QG1 VAL 41 (0.01) kept Peak 1302 (4.80, 4.80, 54.18 ppm): 1 diagonal assignment: * HA ASP- 105 - HA ASP- 105 (1.00) kept Peak 1303 (2.23, 4.80, 54.18 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 3.11, residual support = 40.8: * O T HB2 ASP- 105 - HA ASP- 105 2.64 +/- 0.15 99.889% * 99.5527% (0.95 10.00 3.11 40.76) = 100.000% kept HB2 MET 96 - HA ASP- 105 9.06 +/- 0.37 0.064% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 105 10.06 +/- 0.76 0.036% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 105 14.26 +/- 0.34 0.004% * 0.1032% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA ASP- 105 14.05 +/- 0.55 0.005% * 0.0234% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 105 18.74 +/- 0.57 0.001% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ASP- 105 22.29 +/- 0.40 0.000% * 0.1050% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 105 23.74 +/- 0.54 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA ASP- 105 20.32 +/- 0.50 0.001% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.58 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 = 3.11, residual support = 40.8: * O T HA ASP- 105 - HB2 ASP- 105 2.64 +/- 0.15 99.999% * 99.7814% (0.95 10.00 3.11 40.76) = 100.000% kept HA LEU 80 - HB2 ASP- 105 22.46 +/- 0.53 0.000% * 0.0763% (0.72 1.00 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 105 26.01 +/- 0.54 0.000% * 0.0895% (0.85 1.00 0.02 0.02) = 0.000% HA THR 23 - HB2 ASP- 105 24.44 +/- 0.51 0.000% * 0.0374% (0.36 1.00 0.02 0.02) = 0.000% HA ASP- 78 - HB2 ASP- 105 23.80 +/- 0.47 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.40 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 = 6.3, residual support = 134.2: * O T QB LYS+ 106 - HA LYS+ 106 2.14 +/- 0.00 98.831% * 99.1664% (1.00 10.00 6.30 134.23) = 99.999% kept HB3 ASP- 105 - HA LYS+ 106 4.64 +/- 0.34 1.115% * 0.0860% (0.87 1.00 0.02 19.74) = 0.001% HB ILE 103 - HA LYS+ 106 7.76 +/- 0.27 0.045% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 106 11.68 +/- 0.61 0.004% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 106 15.00 +/- 0.50 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 106 13.10 +/- 0.53 0.002% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 106 17.35 +/- 0.40 0.000% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 106 17.89 +/- 0.48 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 106 16.21 +/- 0.49 0.001% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 106 18.74 +/- 0.79 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 106 19.07 +/- 1.74 0.000% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 106 18.16 +/- 0.67 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 106 16.16 +/- 0.62 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1309 (1.56, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.02, residual support = 134.2: * O T HG2 LYS+ 106 - HA LYS+ 106 3.91 +/- 0.19 99.441% * 98.2431% (1.00 10.00 5.02 134.23) = 100.000% kept T QG LYS+ 81 - HA LYS+ 106 17.47 +/- 0.48 0.013% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 106 9.58 +/- 0.30 0.480% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 106 19.30 +/- 1.45 0.008% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 106 13.81 +/- 0.80 0.058% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.13 A, kept. Peak 1310 (1.70, 5.63, 56.31 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.8, residual support = 134.2: * T QD LYS+ 106 - HA LYS+ 106 4.07 +/- 0.26 97.166% * 98.5750% (1.00 10.00 4.80 134.23) = 99.996% kept T QD LYS+ 99 - HA LYS+ 106 10.91 +/- 0.41 0.286% * 0.9836% (1.00 10.00 0.02 0.02) = 0.003% QG1 ILE 56 - HA LYS+ 106 8.37 +/- 0.41 1.430% * 0.0480% (0.49 1.00 0.02 0.02) = 0.001% HB3 MET 92 - HA LYS+ 106 11.96 +/- 0.69 0.169% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA LYS+ 106 10.54 +/- 0.49 0.354% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 106 12.94 +/- 0.70 0.106% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 106 13.01 +/- 0.52 0.100% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 106 12.55 +/- 0.27 0.122% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LYS+ 106 11.70 +/- 0.90 0.197% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 106 13.95 +/- 0.61 0.069% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.04 A, kept. Peak 1311 (2.98, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 0.94, support = 4.63, residual support = 107.5: * T QE LYS+ 106 - HA LYS+ 106 4.47 +/- 0.36 31.822% * 88.3552% (1.00 10.00 4.92 134.23) = 78.269% kept HB2 PHE 97 - HA LYS+ 106 3.88 +/- 0.32 67.950% * 11.4885% (0.73 1.00 3.58 11.01) = 21.731% kept HB3 PHE 60 - HA LYS+ 106 10.36 +/- 0.81 0.207% * 0.0836% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA LYS+ 106 16.06 +/- 0.41 0.014% * 0.0607% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 106 17.93 +/- 0.55 0.007% * 0.0120% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 5.47 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 = 6.3, residual support = 134.2: * O T HA LYS+ 106 - QB LYS+ 106 2.14 +/- 0.00 100.000% *100.0000% (1.00 10.00 6.30 134.23) = 100.000% kept Distance limit 3.30 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 = 5.29, residual support = 134.2: * O T HG2 LYS+ 106 - QB LYS+ 106 2.31 +/- 0.11 99.962% * 98.2431% (1.00 10.00 5.29 134.23) = 100.000% kept T QG LYS+ 81 - QB LYS+ 106 14.80 +/- 0.53 0.002% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 106 8.88 +/- 0.31 0.033% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 106 17.72 +/- 1.31 0.001% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 106 13.16 +/- 0.76 0.003% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 1316 (1.70, 1.87, 37.27 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 134.2: * O T QD LYS+ 106 - QB LYS+ 106 2.35 +/- 0.23 99.835% * 97.1433% (1.00 10.00 5.05 134.23) = 99.999% kept T QG1 ILE 56 - QB LYS+ 106 8.36 +/- 0.42 0.059% * 0.4728% (0.49 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QB LYS+ 106 10.65 +/- 0.34 0.014% * 0.9693% (1.00 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 106 11.84 +/- 0.44 0.007% * 0.7054% (0.73 10.00 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 106 10.15 +/- 0.71 0.018% * 0.0811% (0.84 1.00 0.02 0.02) = 0.000% T HB2 LEU 123 - QB LYS+ 106 14.39 +/- 0.57 0.002% * 0.4355% (0.45 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - QB LYS+ 106 9.93 +/- 0.85 0.029% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 106 11.98 +/- 0.77 0.008% * 0.0919% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QB LYS+ 106 10.19 +/- 0.38 0.018% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QB LYS+ 106 11.44 +/- 0.30 0.009% * 0.0399% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.01 A, kept. Peak 1317 (2.98, 1.87, 37.27 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 5.11, residual support = 132.1: * T QE LYS+ 106 - QB LYS+ 106 2.47 +/- 0.55 96.588% * 66.4398% (1.00 10.00 5.18 134.23) = 98.270% kept T HB2 PHE 97 - QB LYS+ 106 4.72 +/- 0.24 3.378% * 33.4427% (0.73 10.00 1.39 11.01) = 1.730% kept HB3 PHE 60 - QB LYS+ 106 10.67 +/- 0.74 0.027% * 0.0628% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QB LYS+ 106 14.10 +/- 0.45 0.005% * 0.0456% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 106 15.91 +/- 0.58 0.003% * 0.0090% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.92 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 = 5.02, residual support = 134.2: * O T HA LYS+ 106 - HG2 LYS+ 106 3.91 +/- 0.19 99.979% * 99.1803% (1.00 10.00 5.02 134.23) = 100.000% kept T HA LYS+ 106 - HG2 LYS+ 33 19.30 +/- 1.45 0.008% * 0.6015% (0.61 10.00 0.02 0.02) = 0.000% T HA LYS+ 106 - QG LYS+ 81 17.47 +/- 0.48 0.013% * 0.2182% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.716, support = 5.27, residual support = 135.6: * O T QB LYS+ 106 - HG2 LYS+ 106 2.31 +/- 0.11 25.552% * 54.3218% (1.00 10.00 5.29 134.23) = 48.744% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.25 +/- 0.06 29.917% * 31.1646% (0.57 10.00 5.67 157.62) = 32.742% kept O T QB LYS+ 81 - QG LYS+ 81 2.10 +/- 0.01 44.208% * 11.9258% (0.22 10.00 4.54 100.26) = 18.514% kept HB ILE 103 - HG2 LYS+ 106 6.25 +/- 0.81 0.086% * 0.0435% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 106 6.34 +/- 0.49 0.069% * 0.0471% (0.87 1.00 0.02 19.74) = 0.000% HB3 GLN 30 - HG2 LYS+ 33 5.94 +/- 0.42 0.096% * 0.0135% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG LYS+ 81 6.84 +/- 1.45 0.064% * 0.0117% (0.22 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 17.68 +/- 0.83 0.000% * 0.5420% (1.00 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 17.72 +/- 1.31 0.000% * 0.3294% (0.61 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - QG LYS+ 81 14.80 +/- 0.53 0.000% * 0.1195% (0.22 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 11.49 +/- 1.22 0.002% * 0.0200% (0.37 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 19.62 +/- 0.82 0.000% * 0.5139% (0.95 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 14.99 +/- 1.03 0.000% * 0.0532% (0.98 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 14.42 +/- 0.79 0.000% * 0.0415% (0.76 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 20.55 +/- 0.62 0.000% * 0.3287% (0.61 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 17.98 +/- 0.69 0.000% * 0.1131% (0.21 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 13.85 +/- 0.73 0.001% * 0.0151% (0.28 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 16.26 +/- 1.53 0.000% * 0.0252% (0.46 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 12.19 +/- 1.11 0.002% * 0.0033% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 17.97 +/- 1.39 0.000% * 0.0264% (0.49 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 18.96 +/- 1.06 0.000% * 0.0329% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 18.24 +/- 0.96 0.000% * 0.0223% (0.41 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 19.64 +/- 1.73 0.000% * 0.0286% (0.53 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 14.79 +/- 0.48 0.000% * 0.0049% (0.09 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 21.51 +/- 0.87 0.000% * 0.0454% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 16.54 +/- 0.75 0.000% * 0.0091% (0.17 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 22.16 +/- 1.90 0.000% * 0.0415% (0.76 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 17.34 +/- 0.96 0.000% * 0.0100% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 19.11 +/- 0.53 0.000% * 0.0096% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 24.34 +/- 1.52 0.000% * 0.0323% (0.59 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 19.68 +/- 0.80 0.000% * 0.0084% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 24.32 +/- 1.07 0.000% * 0.0252% (0.46 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 21.33 +/- 0.53 0.000% * 0.0104% (0.19 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 27.65 +/- 1.30 0.000% * 0.0275% (0.51 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 24.01 +/- 1.34 0.000% * 0.0051% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 25.56 +/- 0.45 0.000% * 0.0072% (0.13 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 26.78 +/- 0.90 0.000% * 0.0092% (0.17 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 27.90 +/- 0.44 0.000% * 0.0091% (0.17 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 21.81 +/- 0.91 0.000% * 0.0018% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 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 = 4.1, residual support = 134.2: * O T QD LYS+ 106 - HG2 LYS+ 106 2.38 +/- 0.12 99.879% * 96.6493% (1.00 10.00 4.10 134.23) = 100.000% kept T QD LYS+ 99 - HG2 LYS+ 106 11.99 +/- 0.47 0.007% * 0.9643% (1.00 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 33 14.01 +/- 1.62 0.003% * 0.5849% (0.61 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 33 9.34 +/- 0.84 0.033% * 0.0554% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 106 10.44 +/- 1.27 0.024% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 106 10.95 +/- 0.60 0.012% * 0.0470% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 106 13.07 +/- 0.90 0.004% * 0.0807% (0.84 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 106 11.66 +/- 0.53 0.008% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 33 19.29 +/- 1.59 0.000% * 0.5862% (0.61 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QG LYS+ 81 16.09 +/- 1.05 0.001% * 0.2127% (0.22 10.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 106 13.76 +/- 1.02 0.003% * 0.0702% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 106 15.51 +/- 0.98 0.001% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QG LYS+ 81 12.64 +/- 1.23 0.007% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 106 14.70 +/- 0.53 0.002% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QG LYS+ 81 13.30 +/- 0.34 0.003% * 0.0201% (0.21 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 33 14.48 +/- 1.98 0.003% * 0.0220% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 106 16.36 +/- 1.14 0.001% * 0.0433% (0.45 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QG LYS+ 81 22.47 +/- 0.32 0.000% * 0.2122% (0.22 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG LYS+ 81 14.10 +/- 0.77 0.003% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QG LYS+ 81 14.98 +/- 0.62 0.002% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 33 16.33 +/- 1.43 0.001% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 33 20.41 +/- 1.05 0.000% * 0.0285% (0.30 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 33 23.26 +/- 1.68 0.000% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 33 25.78 +/- 0.99 0.000% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QG LYS+ 81 22.05 +/- 0.92 0.000% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 33 25.07 +/- 1.13 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG LYS+ 81 20.54 +/- 0.86 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG LYS+ 81 23.02 +/- 0.52 0.000% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 33 30.90 +/- 1.22 0.000% * 0.0426% (0.44 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG LYS+ 81 28.10 +/- 0.61 0.000% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.54 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 = 4.22, residual support = 134.2: * O T QE LYS+ 106 - HG2 LYS+ 106 2.55 +/- 0.34 99.093% * 98.7341% (1.00 10.00 4.22 134.23) = 100.000% kept HB2 PHE 97 - HG2 LYS+ 106 6.22 +/- 0.19 0.616% * 0.0717% (0.73 1.00 0.02 11.01) = 0.000% HB2 ASN 35 - HG2 LYS+ 33 7.39 +/- 0.49 0.216% * 0.0081% (0.08 1.00 0.02 0.79) = 0.000% HB3 TRP 27 - HG2 LYS+ 33 11.49 +/- 0.32 0.017% * 0.0411% (0.42 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QG LYS+ 81 9.74 +/- 0.51 0.042% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 106 14.05 +/- 0.80 0.005% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 106 - QG LYS+ 81 15.85 +/- 1.22 0.002% * 0.2172% (0.22 10.00 0.02 0.02) = 0.000% T QE LYS+ 106 - HG2 LYS+ 33 20.01 +/- 1.20 0.001% * 0.5988% (0.61 10.00 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 33 16.78 +/- 1.33 0.002% * 0.0566% (0.57 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 106 17.77 +/- 0.94 0.001% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 33 16.99 +/- 1.68 0.002% * 0.0435% (0.44 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QG LYS+ 81 16.37 +/- 0.68 0.002% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 18.77 +/- 1.16 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - QG LYS+ 81 19.35 +/- 0.41 0.001% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 19.86 +/- 0.52 0.001% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1330 (5.63, 1.70, 30.09 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.8, residual support = 134.2: * T HA LYS+ 106 - QD LYS+ 106 4.07 +/- 0.26 99.705% * 99.1942% (0.99 10.00 4.80 134.23) = 99.998% kept T HA LYS+ 106 - QD LYS+ 99 10.91 +/- 0.41 0.295% * 0.8058% (0.81 10.00 0.02 0.02) = 0.002% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1331 (1.87, 1.70, 30.09 ppm): 26 chemical-shift based assignments, quality = 0.991, support = 5.05, residual support = 134.2: * O T QB LYS+ 106 - QD LYS+ 106 2.35 +/- 0.23 98.165% * 96.5416% (0.99 10.00 5.05 134.23) = 99.998% kept HB ILE 103 - QD LYS+ 106 5.56 +/- 1.04 1.015% * 0.0773% (0.79 1.00 0.02 0.02) = 0.001% HB3 ASP- 105 - QD LYS+ 106 6.32 +/- 0.61 0.507% * 0.0837% (0.86 1.00 0.02 19.74) = 0.000% T QB LYS+ 106 - QD LYS+ 99 10.65 +/- 0.34 0.014% * 0.7842% (0.81 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 99 7.80 +/- 0.88 0.140% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 99 7.92 +/- 0.59 0.088% * 0.0680% (0.70 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 106 13.14 +/- 0.87 0.004% * 0.7378% (0.76 10.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 99 9.46 +/- 0.20 0.028% * 0.0628% (0.64 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 99 11.62 +/- 2.10 0.018% * 0.0599% (0.62 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 106 13.12 +/- 1.15 0.004% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 99 12.97 +/- 0.63 0.005% * 0.0742% (0.76 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 99 19.33 +/- 0.60 0.000% * 0.5993% (0.62 10.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 106 12.29 +/- 0.89 0.005% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 106 15.59 +/- 1.13 0.001% * 0.0963% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 99 14.83 +/- 0.51 0.002% * 0.0322% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 106 17.69 +/- 0.98 0.001% * 0.0913% (0.94 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 106 17.14 +/- 0.88 0.001% * 0.0586% (0.60 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 106 16.42 +/- 1.12 0.001% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 106 19.40 +/- 1.08 0.000% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 106 20.27 +/- 1.80 0.000% * 0.0738% (0.76 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 99 22.48 +/- 0.26 0.000% * 0.0782% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 99 22.83 +/- 0.38 0.000% * 0.0769% (0.79 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 106 17.98 +/- 0.83 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 99 24.93 +/- 0.63 0.000% * 0.0655% (0.67 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 99 19.43 +/- 0.71 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 99 22.40 +/- 0.47 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.02 A, kept. Peak 1333 (1.56, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 4.1, residual support = 134.2: * O T HG2 LYS+ 106 - QD LYS+ 106 2.38 +/- 0.12 99.959% * 96.1045% (0.99 10.00 4.10 134.23) = 100.000% kept T HG2 LYS+ 106 - QD LYS+ 99 11.99 +/- 0.47 0.007% * 0.7807% (0.81 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 99 14.01 +/- 1.62 0.003% * 0.5966% (0.62 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 106 16.09 +/- 1.05 0.001% * 0.9525% (0.98 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 106 9.78 +/- 1.11 0.027% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 106 19.29 +/- 1.59 0.000% * 0.7345% (0.76 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 99 22.47 +/- 0.32 0.000% * 0.7738% (0.80 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 106 15.48 +/- 0.82 0.001% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 99 18.09 +/- 0.54 0.001% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 99 18.20 +/- 0.55 0.001% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.04 A, kept. Peak 1334 (1.70, 1.70, 30.09 ppm): 2 diagonal assignments: * QD LYS+ 106 - QD LYS+ 106 (1.00) kept QD LYS+ 99 - QD LYS+ 99 (0.80) kept Peak 1335 (2.98, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.11, residual support = 134.2: * O T QE LYS+ 106 - QD LYS+ 106 2.09 +/- 0.02 99.776% * 98.7514% (0.99 10.00 3.11 134.23) = 100.000% kept HB2 PHE 97 - QD LYS+ 106 6.18 +/- 0.37 0.161% * 0.0717% (0.72 1.00 0.02 11.01) = 0.000% HB2 PHE 97 - QD LYS+ 99 7.45 +/- 0.46 0.054% * 0.0583% (0.58 1.00 0.02 0.02) = 0.000% T QE LYS+ 106 - QD LYS+ 99 11.91 +/- 0.88 0.003% * 0.8022% (0.81 10.00 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 106 12.94 +/- 0.74 0.002% * 0.0934% (0.94 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 99 14.55 +/- 0.85 0.001% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 15.87 +/- 1.08 0.001% * 0.0678% (0.68 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 99 12.54 +/- 0.68 0.002% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 18.00 +/- 0.47 0.000% * 0.0551% (0.55 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 106 16.83 +/- 1.13 0.000% * 0.0134% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.77 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 = 4.92, residual support = 134.2: * T HA LYS+ 106 - QE LYS+ 106 4.47 +/- 0.36 100.000% *100.0000% (1.00 10.00 4.92 134.23) = 100.000% kept Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1337 (1.87, 2.98, 42.19 ppm): 13 chemical-shift based assignments, quality = 0.998, support = 5.14, residual support = 132.1: * T QB LYS+ 106 - QE LYS+ 106 2.47 +/- 0.55 94.926% * 53.3343% (1.00 10.00 5.18 134.23) = 98.133% kept T HB3 ASP- 105 - QE LYS+ 106 6.87 +/- 1.01 2.080% * 46.2637% (0.87 10.00 3.46 19.74) = 1.865% kept HB ILE 103 - QE LYS+ 106 6.52 +/- 1.03 2.956% * 0.0427% (0.80 1.00 0.02 0.02) = 0.002% HB3 GLN 90 - QE LYS+ 106 12.59 +/- 1.63 0.008% * 0.0523% (0.98 1.00 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 106 12.71 +/- 0.98 0.009% * 0.0408% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 106 11.50 +/- 1.15 0.012% * 0.0148% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 106 15.31 +/- 1.23 0.003% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QE LYS+ 106 18.34 +/- 0.85 0.001% * 0.0505% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 106 18.11 +/- 1.12 0.002% * 0.0323% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 106 16.98 +/- 0.88 0.002% * 0.0219% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 106 18.97 +/- 1.09 0.001% * 0.0445% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 106 20.93 +/- 1.74 0.001% * 0.0408% (0.76 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QE LYS+ 106 17.87 +/- 0.86 0.001% * 0.0082% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.02 A, kept. Peak 1339 (1.56, 2.98, 42.19 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.22, residual support = 134.2: * O T HG2 LYS+ 106 - QE LYS+ 106 2.55 +/- 0.34 99.913% * 98.2431% (1.00 10.00 4.22 134.23) = 100.000% kept T QG LYS+ 81 - QE LYS+ 106 15.85 +/- 1.22 0.002% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 106 9.10 +/- 1.14 0.082% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QE LYS+ 106 20.01 +/- 1.20 0.001% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 106 15.51 +/- 0.85 0.003% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.01 A, kept. Peak 1340 (1.70, 2.98, 42.19 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.11, residual support = 134.2: * O T QD LYS+ 106 - QE LYS+ 106 2.09 +/- 0.02 99.957% * 98.5861% (0.99 10.00 3.11 134.23) = 100.000% kept T QD LYS+ 99 - QE LYS+ 106 11.91 +/- 0.88 0.003% * 0.9925% (1.00 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 106 9.74 +/- 0.82 0.011% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 106 10.92 +/- 1.12 0.006% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QE LYS+ 106 11.72 +/- 1.21 0.004% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QE LYS+ 106 10.11 +/- 1.12 0.011% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 106 11.73 +/- 0.91 0.004% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 106 14.47 +/- 1.13 0.001% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 106 12.72 +/- 0.99 0.002% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 106 15.56 +/- 0.83 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1341 (2.98, 2.98, 42.19 ppm): 1 diagonal assignment: * QE LYS+ 106 - QE LYS+ 106 (1.00) kept Peak 1342 (4.48, 4.48, 62.32 ppm): 1 diagonal assignment: * HA VAL 107 - HA VAL 107 (1.00) kept Peak 1343 (2.40, 4.48, 62.32 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 3.31, residual support = 55.0: * O T HB VAL 107 - HA VAL 107 3.00 +/- 0.01 99.766% * 99.6302% (0.73 10.00 3.31 55.02) = 100.000% kept QE LYS+ 112 - HA VAL 107 9.67 +/- 0.80 0.111% * 0.0423% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA VAL 107 9.53 +/- 0.14 0.097% * 0.0186% (0.14 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA VAL 107 12.22 +/- 0.37 0.022% * 0.0423% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA VAL 107 20.22 +/- 0.64 0.001% * 0.1049% (0.76 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA VAL 107 22.81 +/- 0.89 0.001% * 0.1345% (0.98 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA VAL 107 19.09 +/- 0.54 0.002% * 0.0272% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1344 (4.48, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.31, residual support = 55.0: * O T HA VAL 107 - HB VAL 107 3.00 +/- 0.01 98.974% * 99.7511% (0.73 10.00 3.31 55.02) = 100.000% kept HA ALA 110 - HB VAL 107 6.53 +/- 0.35 0.993% * 0.0308% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB VAL 107 14.13 +/- 0.68 0.010% * 0.0963% (0.70 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB VAL 107 13.10 +/- 0.42 0.015% * 0.0197% (0.14 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB VAL 107 17.97 +/- 0.29 0.002% * 0.0799% (0.58 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 107 14.74 +/- 0.42 0.007% * 0.0222% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1345 (2.40, 2.40, 36.05 ppm): 1 diagonal assignment: * HB VAL 107 - HB VAL 107 (0.53) kept Peak 1346 (4.56, 4.56, 62.51 ppm): 1 diagonal assignment: * HA VAL 108 - HA VAL 108 (1.00) kept Peak 1347 (2.05, 4.56, 62.51 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.3: * O T HB VAL 108 - HA VAL 108 2.67 +/- 0.36 99.285% * 99.4465% (1.00 10.00 3.30 60.30) = 99.999% kept HB2 PRO 93 - HA VAL 108 6.39 +/- 0.75 0.689% * 0.0796% (0.80 1.00 0.02 0.02) = 0.001% HB ILE 119 - HA VAL 108 11.48 +/- 0.34 0.019% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA VAL 108 14.27 +/- 0.63 0.005% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA VAL 108 19.55 +/- 0.51 0.001% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA VAL 108 20.79 +/- 0.69 0.001% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA VAL 108 22.52 +/- 0.16 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA VAL 108 23.33 +/- 0.34 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA VAL 108 34.45 +/- 2.73 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1348 (0.89, 4.56, 62.51 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 60.3: * O T QG1 VAL 108 - HA VAL 108 2.61 +/- 0.03 99.980% * 99.8607% (1.00 10.00 3.97 60.30) = 100.000% kept HB3 LEU 63 - HA VAL 108 13.40 +/- 0.33 0.006% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 40 - HA VAL 108 13.54 +/- 0.37 0.005% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA VAL 108 12.81 +/- 0.75 0.008% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HA VAL 108 16.11 +/- 0.84 0.002% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1349 (1.03, 4.56, 62.51 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.3: * O T QG2 VAL 108 - HA VAL 108 2.60 +/- 0.50 99.890% * 99.7938% (1.00 10.00 3.30 60.30) = 100.000% kept QD1 ILE 119 - HA VAL 108 9.33 +/- 0.48 0.077% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA VAL 108 11.32 +/- 0.69 0.025% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 108 13.64 +/- 0.15 0.008% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.14 A, kept. Peak 1350 (4.56, 2.05, 32.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.3: * O T HA VAL 108 - HB VAL 108 2.67 +/- 0.36 98.622% * 99.8175% (1.00 10.00 3.30 60.30) = 100.000% kept HA1 GLY 109 - HB VAL 108 5.68 +/- 0.07 1.366% * 0.0308% (0.31 1.00 0.02 7.68) = 0.000% HA ALA 47 - HB VAL 108 13.83 +/- 1.09 0.005% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 108 13.73 +/- 1.01 0.006% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 108 18.48 +/- 0.95 0.001% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1351 (2.05, 2.05, 32.95 ppm): 1 diagonal assignment: * HB VAL 108 - HB VAL 108 (1.00) kept Peak 1352 (0.89, 2.05, 32.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.3: * O T QG1 VAL 108 - HB VAL 108 2.13 +/- 0.01 99.996% * 99.8607% (1.00 10.00 3.44 60.30) = 100.000% kept HB3 LEU 63 - HB VAL 108 14.68 +/- 0.44 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 40 - HB VAL 108 13.77 +/- 0.44 0.001% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB VAL 108 14.02 +/- 1.22 0.001% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HB VAL 108 16.90 +/- 0.91 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1353 (1.03, 2.05, 32.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 60.3: * O T QG2 VAL 108 - HB VAL 108 2.13 +/- 0.01 99.990% * 99.1471% (1.00 10.00 3.00 60.30) = 100.000% kept T QD1 ILE 119 - HB VAL 108 10.75 +/- 0.58 0.006% * 0.7200% (0.73 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB VAL 108 13.09 +/- 0.15 0.002% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 108 13.54 +/- 0.70 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1354 (4.56, 0.89, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.992, support = 3.96, residual support = 59.7: * O T HA VAL 108 - QG1 VAL 108 2.61 +/- 0.03 79.706% * 95.2164% (1.00 10.00 3.97 60.30) = 98.777% kept HA1 GLY 109 - QG1 VAL 108 3.28 +/- 0.08 20.255% * 4.6389% (0.31 1.00 3.16 7.68) = 1.223% kept HA ALA 47 - QG1 VAL 108 10.71 +/- 0.45 0.017% * 0.0933% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 108 10.64 +/- 0.52 0.018% * 0.0325% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 108 14.37 +/- 0.54 0.003% * 0.0188% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1355 (2.05, 0.89, 21.81 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.3: * O T HB VAL 108 - QG1 VAL 108 2.13 +/- 0.01 99.863% * 99.4465% (1.00 10.00 3.44 60.30) = 100.000% kept HB2 PRO 93 - QG1 VAL 108 6.74 +/- 0.64 0.132% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 119 - QG1 VAL 108 12.03 +/- 0.27 0.003% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG1 VAL 108 13.42 +/- 0.70 0.002% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG1 VAL 108 17.60 +/- 0.53 0.000% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG1 VAL 108 18.58 +/- 0.66 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG1 VAL 108 19.81 +/- 0.22 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG1 VAL 108 21.90 +/- 0.29 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 108 30.65 +/- 2.38 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 1356 (0.89, 0.89, 21.81 ppm): 1 diagonal assignment: * QG1 VAL 108 - QG1 VAL 108 (1.00) kept Peak 1357 (1.03, 0.89, 21.81 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.3: * O T QG2 VAL 108 - QG1 VAL 108 2.07 +/- 0.05 99.986% * 99.7938% (1.00 10.00 3.44 60.30) = 100.000% kept QD1 ILE 119 - QG1 VAL 108 9.97 +/- 0.42 0.008% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 108 12.80 +/- 0.12 0.002% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 108 11.32 +/- 0.60 0.004% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.25 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 = 60.3: * O T HA VAL 108 - QG2 VAL 108 2.60 +/- 0.50 97.327% * 99.8175% (1.00 10.00 3.30 60.30) = 99.999% kept HA1 GLY 109 - QG2 VAL 108 5.24 +/- 0.18 2.641% * 0.0308% (0.31 1.00 0.02 7.68) = 0.001% HA ALA 47 - QG2 VAL 108 11.52 +/- 1.00 0.015% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG2 VAL 108 11.60 +/- 0.85 0.015% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG2 VAL 108 15.58 +/- 0.90 0.003% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.06 A, kept. Peak 1359 (2.05, 1.03, 20.80 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 60.3: * O T HB VAL 108 - QG2 VAL 108 2.13 +/- 0.01 99.918% * 98.6316% (1.00 10.00 3.00 60.30) = 100.000% kept HB2 PRO 93 - QG2 VAL 108 7.33 +/- 0.78 0.073% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% T HB ILE 119 - QG2 VAL 108 10.71 +/- 0.26 0.006% * 0.9105% (0.92 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 VAL 108 14.23 +/- 0.79 0.001% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 108 16.10 +/- 0.98 0.001% * 0.0910% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 108 17.57 +/- 0.31 0.000% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 108 17.25 +/- 0.90 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 108 20.17 +/- 0.63 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG2 VAL 108 29.21 +/- 2.20 0.000% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 1360 (0.89, 1.03, 20.80 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.3: * O T QG1 VAL 108 - QG2 VAL 108 2.07 +/- 0.05 99.988% * 99.8607% (1.00 10.00 3.44 60.30) = 100.000% kept HB3 LEU 63 - QG2 VAL 108 12.05 +/- 0.59 0.003% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 40 - QG2 VAL 108 11.18 +/- 0.41 0.004% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QG2 VAL 108 11.52 +/- 0.93 0.004% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - QG2 VAL 108 13.94 +/- 0.86 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 1361 (1.03, 1.03, 20.80 ppm): 1 diagonal assignment: * QG2 VAL 108 - QG2 VAL 108 (1.00) kept Peak 1362 (4.58, 4.58, 43.34 ppm): 1 diagonal assignment: * HA1 GLY 109 - HA1 GLY 109 (1.00) kept Peak 1363 (3.67, 4.58, 43.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 9.38: * O T HA2 GLY 109 - HA1 GLY 109 1.75 +/- 0.00 99.998% * 98.9563% (1.00 10.00 2.00 9.38) = 100.000% kept T HB2 TRP 49 - HA1 GLY 109 14.22 +/- 0.86 0.000% * 0.7924% (0.80 10.00 0.02 0.02) = 0.000% HA ALA 84 - HA1 GLY 109 13.23 +/- 0.61 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HA THR 118 - HA1 GLY 109 14.01 +/- 0.31 0.000% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA1 GLY 109 15.05 +/- 0.36 0.000% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1364 (4.58, 3.67, 43.34 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 9.38: * O T HA1 GLY 109 - HA2 GLY 109 1.75 +/- 0.00 99.621% * 97.8789% (1.00 10.00 2.00 9.38) = 100.000% kept HA VAL 108 - HA2 GLY 109 4.44 +/- 0.01 0.378% * 0.0302% (0.31 1.00 0.02 7.68) = 0.000% T HA CYS 50 - HA2 GLY 109 12.55 +/- 0.88 0.001% * 0.9766% (1.00 10.00 0.02 0.02) = 0.000% T HA TRP 49 - HA2 GLY 109 16.92 +/- 0.94 0.000% * 0.9446% (0.97 10.00 0.02 0.02) = 0.000% HA ALA 47 - HA2 GLY 109 14.13 +/- 0.64 0.000% * 0.0402% (0.41 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HA2 GLY 109 20.67 +/- 0.21 0.000% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HA CYS 21 - HA2 GLY 109 23.02 +/- 0.43 0.000% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1365 (3.67, 3.67, 43.34 ppm): 1 diagonal assignment: * HA2 GLY 109 - HA2 GLY 109 (1.00) kept Peak 1366 (4.46, 4.46, 51.13 ppm): 1 diagonal assignment: * HA ALA 110 - HA ALA 110 (1.00) kept Peak 1367 (1.42, 4.46, 51.13 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 1.31, residual support = 9.58: * O T QB ALA 110 - HA ALA 110 2.12 +/- 0.01 99.990% * 97.7122% (1.00 10.00 1.31 9.58) = 100.000% kept T QB ALA 61 - HA ALA 110 10.69 +/- 0.52 0.006% * 1.3807% (0.92 10.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA ALA 110 15.00 +/- 0.72 0.001% * 0.0907% (0.61 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 110 14.78 +/- 0.40 0.001% * 0.0787% (0.53 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 110 15.23 +/- 0.53 0.001% * 0.0728% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 110 18.83 +/- 1.21 0.000% * 0.1492% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 110 18.63 +/- 0.60 0.000% * 0.1198% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 110 18.54 +/- 0.96 0.000% * 0.1027% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 110 17.81 +/- 0.49 0.000% * 0.0615% (0.41 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 110 16.43 +/- 0.29 0.000% * 0.0373% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 110 21.20 +/- 0.60 0.000% * 0.1482% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 110 23.37 +/- 1.09 0.000% * 0.0462% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1368 (4.46, 1.42, 18.06 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 1.31, residual support = 9.58: * O T HA ALA 110 - QB ALA 110 2.12 +/- 0.01 99.562% * 98.1992% (1.00 10.00 1.31 9.58) = 99.999% kept HA PHE 55 - QB ALA 110 6.06 +/- 0.83 0.290% * 0.1304% (0.87 1.00 0.02 0.50) = 0.000% T HA ALA 110 - QB ALA 61 10.69 +/- 0.52 0.006% * 1.1123% (0.74 10.00 0.02 0.02) = 0.000% HA PHE 55 - QB ALA 61 7.91 +/- 0.80 0.042% * 0.0965% (0.64 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 110 7.67 +/- 0.16 0.044% * 0.0464% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 110 8.19 +/- 0.75 0.040% * 0.0297% (0.20 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 110 10.51 +/- 0.56 0.007% * 0.1473% (0.98 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 61 11.13 +/- 0.33 0.005% * 0.0309% (0.21 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 61 13.08 +/- 0.44 0.002% * 0.0343% (0.23 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 110 13.58 +/- 0.45 0.001% * 0.0418% (0.28 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 61 16.15 +/- 1.11 0.001% * 0.1090% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 61 16.28 +/- 0.48 0.000% * 0.0220% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 1369 (1.42, 1.42, 18.06 ppm): 2 diagonal assignments: * QB ALA 110 - QB ALA 110 (1.00) kept QB ALA 61 - QB ALA 61 (0.68) kept Peak 1370 (4.53, 4.53, 54.74 ppm): 1 diagonal assignment: * HA LYS+ 111 - HA LYS+ 111 (1.00) kept Peak 1371 (2.02, 4.53, 54.74 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.98, residual support = 314.9: * O T HB2 LYS+ 111 - HA LYS+ 111 2.60 +/- 0.09 96.685% * 98.9314% (1.00 10.00 7.98 314.89) = 99.998% kept QB GLU- 114 - HA LYS+ 111 4.81 +/- 0.67 3.292% * 0.0560% (0.57 1.00 0.02 4.94) = 0.002% HB ILE 119 - HA LYS+ 111 10.57 +/- 0.31 0.022% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HA LYS+ 111 26.71 +/- 0.77 0.000% * 0.4816% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 111 23.22 +/- 0.97 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 111 25.20 +/- 0.65 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 111 24.94 +/- 0.56 0.000% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 111 23.03 +/- 0.42 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LYS+ 111 24.38 +/- 1.04 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 111 31.36 +/- 0.49 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 111 25.51 +/- 0.49 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LYS+ 111 27.91 +/- 0.21 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.41 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 = 314.9: * O T HG2 LYS+ 111 - HA LYS+ 111 3.58 +/- 0.09 99.132% * 99.2615% (1.00 10.00 7.31 314.89) = 100.000% kept HB3 PRO 93 - HA LYS+ 111 8.22 +/- 0.28 0.699% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 111 13.77 +/- 1.01 0.035% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 111 14.40 +/- 0.59 0.025% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 111 13.80 +/- 0.58 0.032% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 111 12.86 +/- 0.36 0.048% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 111 15.50 +/- 0.51 0.016% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 111 18.91 +/- 0.65 0.005% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 111 18.99 +/- 0.70 0.005% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 111 22.02 +/- 1.30 0.002% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LYS+ 111 24.03 +/- 0.43 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA LYS+ 111 27.10 +/- 0.56 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LYS+ 111 31.11 +/- 0.63 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.14 A, kept. Peak 1373 (1.22, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 314.9: * O T HG3 LYS+ 111 - HA LYS+ 111 2.33 +/- 0.15 99.116% * 99.3524% (1.00 10.00 7.31 314.89) = 100.000% kept HD2 LYS+ 112 - HA LYS+ 111 6.72 +/- 1.33 0.882% * 0.0373% (0.38 1.00 0.02 26.94) = 0.000% T HG2 LYS+ 74 - HA LYS+ 111 17.18 +/- 0.65 0.001% * 0.3729% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 111 16.00 +/- 0.65 0.001% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 111 24.60 +/- 0.59 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 111 23.78 +/- 0.43 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 111 25.31 +/- 0.78 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 111 25.13 +/- 0.43 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.23 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 = 314.9: * T HD2 LYS+ 111 - HA LYS+ 111 3.15 +/- 0.36 99.246% * 98.3525% (1.00 10.00 6.21 314.89) = 99.999% kept HG3 PRO 93 - HA LYS+ 111 8.00 +/- 0.38 0.457% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 111 9.14 +/- 0.84 0.247% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HA LYS+ 111 12.33 +/- 1.04 0.037% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 111 22.17 +/- 1.08 0.001% * 0.6756% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 18.72 +/- 0.73 0.003% * 0.1518% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 111 17.18 +/- 0.63 0.005% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 111 20.85 +/- 0.50 0.001% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 111 20.18 +/- 0.47 0.002% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 111 28.19 +/- 0.59 0.000% * 0.3036% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 22.04 +/- 0.56 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.03 A, kept. Peak 1375 (1.64, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 314.9: * T HD3 LYS+ 111 - HA LYS+ 111 4.15 +/- 0.05 99.489% * 98.5544% (1.00 10.00 6.21 314.89) = 100.000% kept QB ALA 57 - HA LYS+ 111 10.57 +/- 0.40 0.381% * 0.0983% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 18.72 +/- 0.73 0.012% * 0.2457% (0.25 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 111 16.58 +/- 0.77 0.026% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 111 13.92 +/- 0.35 0.071% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 111 17.98 +/- 0.71 0.016% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HA LYS+ 111 27.22 +/- 1.08 0.001% * 0.8839% (0.90 10.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 22.04 +/- 0.56 0.005% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.19 A, kept. Peak 1376 (3.06, 4.53, 54.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 314.9: * T QE LYS+ 111 - HA LYS+ 111 2.67 +/- 0.45 99.992% * 99.8490% (1.00 10.00 5.62 314.89) = 100.000% kept HB2 PHE 45 - HA LYS+ 111 13.65 +/- 0.33 0.008% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HA LYS+ 111 22.62 +/- 0.66 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1377 (4.53, 2.02, 33.52 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 7.98, residual support = 314.9: * O T HA LYS+ 111 - HB2 LYS+ 111 2.60 +/- 0.09 99.984% * 99.7221% (1.00 10.00 7.98 314.89) = 100.000% kept HA PRO 52 - HB2 LYS+ 111 11.28 +/- 0.64 0.016% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - HG3 GLN 30 26.71 +/- 0.77 0.000% * 0.2004% (0.20 10.00 0.02 0.02) = 0.000% HA PRO 52 - HG3 GLN 30 25.07 +/- 0.89 0.000% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1378 (2.02, 2.02, 33.52 ppm): 2 diagonal assignments: * HB2 LYS+ 111 - HB2 LYS+ 111 (1.00) kept HG3 GLN 30 - HG3 GLN 30 (0.10) kept Peak 1379 (1.33, 2.02, 33.52 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 314.9: * O T HG2 LYS+ 111 - HB2 LYS+ 111 2.76 +/- 0.03 99.503% * 98.9173% (1.00 10.00 7.31 314.89) = 100.000% kept HB2 LEU 31 - HG3 GLN 30 7.29 +/- 0.54 0.343% * 0.0197% (0.20 1.00 0.02 51.00) = 0.000% HB3 PRO 93 - HB2 LYS+ 111 9.50 +/- 0.45 0.063% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 111 14.53 +/- 0.62 0.005% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 111 14.44 +/- 1.10 0.005% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 111 13.40 +/- 0.72 0.008% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 GLN 30 11.96 +/- 0.62 0.016% * 0.0184% (0.19 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 GLN 30 13.19 +/- 0.76 0.009% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 111 13.71 +/- 0.61 0.007% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 111 15.90 +/- 0.67 0.003% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 111 18.03 +/- 0.91 0.001% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 GLN 30 13.69 +/- 1.00 0.008% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 GLN 30 14.80 +/- 0.49 0.004% * 0.0159% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 111 18.10 +/- 0.78 0.001% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 GLN 30 16.16 +/- 1.36 0.003% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 GLN 30 13.71 +/- 0.52 0.007% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 GLN 30 16.93 +/- 0.81 0.002% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 111 22.61 +/- 1.44 0.000% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 LYS+ 111 22.81 +/- 0.57 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 GLN 30 27.08 +/- 0.72 0.000% * 0.1988% (0.20 10.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLN 30 13.88 +/- 0.61 0.006% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLN 30 17.91 +/- 0.45 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 111 26.83 +/- 0.65 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 GLN 30 21.06 +/- 1.70 0.001% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 GLN 30 19.60 +/- 0.80 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 LYS+ 111 30.18 +/- 0.73 0.000% * 0.0792% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1380 (1.22, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 7.29, residual support = 314.9: * O T HG3 LYS+ 111 - HB2 LYS+ 111 2.98 +/- 0.02 94.438% * 98.4912% (1.00 10.00 7.29 314.89) = 99.999% kept HD2 LYS+ 112 - HB2 LYS+ 111 8.10 +/- 1.31 0.636% * 0.0370% (0.38 1.00 0.02 26.94) = 0.000% HG13 ILE 19 - HG3 GLN 30 5.61 +/- 0.96 3.612% * 0.0039% (0.04 1.00 0.02 13.85) = 0.000% HG LEU 71 - HG3 GLN 30 7.11 +/- 1.32 0.927% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 GLN 30 8.13 +/- 1.11 0.336% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG3 GLN 30 11.15 +/- 0.66 0.037% * 0.0743% (0.08 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HB2 LYS+ 111 18.13 +/- 0.66 0.002% * 0.3696% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 111 15.91 +/- 0.87 0.004% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% T HG LEU 71 - HB2 LYS+ 111 25.27 +/- 0.76 0.000% * 0.4049% (0.41 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 GLN 30 16.84 +/- 0.66 0.003% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T HG13 ILE 19 - HB2 LYS+ 111 25.64 +/- 0.42 0.000% * 0.1949% (0.20 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 GLN 30 27.09 +/- 0.70 0.000% * 0.1980% (0.20 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 GLN 30 16.77 +/- 1.25 0.003% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 111 22.58 +/- 0.56 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 111 24.42 +/- 0.60 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG3 GLN 30 27.26 +/- 0.94 0.000% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1381 (1.69, 2.02, 33.52 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 314.9: * O T HD2 LYS+ 111 - HB2 LYS+ 111 2.45 +/- 0.63 98.438% * 97.6852% (1.00 10.00 6.61 314.89) = 100.000% kept HB2 LEU 73 - HG3 GLN 30 5.98 +/- 0.66 1.349% * 0.0176% (0.18 1.00 0.02 4.75) = 0.000% HB3 MET 92 - HB2 LYS+ 111 10.22 +/- 1.15 0.075% * 0.0958% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB2 LYS+ 111 9.81 +/- 0.54 0.063% * 0.0847% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB2 LYS+ 111 10.96 +/- 1.20 0.034% * 0.0709% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HB2 LYS+ 111 20.77 +/- 1.18 0.001% * 0.6710% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 GLN 30 15.22 +/- 0.42 0.005% * 0.0606% (0.06 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 GLN 30 17.98 +/- 0.86 0.002% * 0.1349% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 111 16.14 +/- 1.00 0.003% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 19.47 +/- 0.81 0.001% * 0.1507% (0.15 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 16.20 +/- 1.40 0.003% * 0.0303% (0.03 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HG3 GLN 30 21.67 +/- 0.84 0.001% * 0.1703% (0.17 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 12.27 +/- 0.59 0.019% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB2 LYS+ 111 19.00 +/- 0.62 0.001% * 0.0671% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 111 21.12 +/- 0.63 0.001% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 GLN 30 16.47 +/- 0.69 0.003% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 111 27.20 +/- 0.67 0.000% * 0.3015% (0.31 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 GLN 30 18.60 +/- 1.12 0.001% * 0.0143% (0.15 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 GLN 30 28.96 +/- 0.77 0.000% * 0.1963% (0.20 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 GLN 30 22.38 +/- 0.95 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 22.32 +/- 0.64 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 GLN 30 24.42 +/- 0.87 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.10 A, kept. Peak 1382 (1.64, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 314.9: * O T HD3 LYS+ 111 - HB2 LYS+ 111 2.97 +/- 0.12 97.693% * 98.0752% (1.00 10.00 6.61 314.89) = 99.996% kept T QD LYS+ 33 - HG3 GLN 30 5.96 +/- 0.76 2.195% * 0.1768% (0.18 10.00 0.02 0.02) = 0.004% QB ALA 57 - HB2 LYS+ 111 12.08 +/- 0.39 0.023% * 0.0979% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB2 LYS+ 111 12.31 +/- 0.60 0.021% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 GLN 30 11.65 +/- 0.88 0.031% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 19.47 +/- 0.81 0.001% * 0.2446% (0.25 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 111 17.01 +/- 0.80 0.003% * 0.0880% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 16.20 +/- 1.40 0.005% * 0.0492% (0.05 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 LYS+ 111 17.53 +/- 0.84 0.002% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LYS+ 111 27.16 +/- 1.08 0.000% * 0.8796% (0.90 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 GLN 30 16.17 +/- 0.96 0.004% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 12.27 +/- 0.59 0.021% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 GLN 30 29.16 +/- 0.75 0.000% * 0.1971% (0.20 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 22.32 +/- 0.64 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 GLN 30 24.61 +/- 1.05 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 GLN 30 22.80 +/- 0.84 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.09 A, kept. Peak 1383 (3.06, 2.02, 33.52 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 314.9: * T QE LYS+ 111 - HB2 LYS+ 111 3.21 +/- 0.78 96.901% * 99.6189% (1.00 10.00 6.05 314.89) = 100.000% kept HB2 CYS 21 - HG3 GLN 30 7.08 +/- 0.99 3.061% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HB2 LYS+ 111 14.28 +/- 0.54 0.022% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HG3 GLN 30 15.20 +/- 0.60 0.014% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - HG3 GLN 30 25.97 +/- 0.72 0.001% * 0.2002% (0.20 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - HB2 LYS+ 111 23.33 +/- 0.71 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.79 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 = 314.9: * O T HA LYS+ 111 - HG2 LYS+ 111 3.58 +/- 0.09 99.888% * 99.9354% (1.00 10.00 7.31 314.89) = 100.000% kept HA PRO 52 - HG2 LYS+ 111 11.20 +/- 0.64 0.112% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.20 A, kept. Peak 1385 (2.02, 1.33, 24.92 ppm): 12 chemical-shift based assignments, quality = 0.994, support = 7.27, residual support = 313.1: * O T HB2 LYS+ 111 - HG2 LYS+ 111 2.76 +/- 0.03 78.613% * 96.9494% (1.00 10.00 7.31 314.89) = 99.426% kept QB GLU- 114 - HG2 LYS+ 111 3.70 +/- 0.76 21.372% * 2.0583% (0.57 1.00 0.75 4.94) = 0.574% HB ILE 119 - HG2 LYS+ 111 11.73 +/- 0.72 0.014% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 LYS+ 111 27.08 +/- 0.72 0.000% * 0.4719% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 LYS+ 111 25.00 +/- 0.85 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 111 26.28 +/- 0.76 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 LYS+ 111 23.92 +/- 0.36 0.000% * 0.0472% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 111 26.35 +/- 0.80 0.000% * 0.0841% (0.87 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 111 25.71 +/- 1.39 0.000% * 0.0399% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 111 31.28 +/- 0.59 0.000% * 0.0869% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 111 25.75 +/- 0.57 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 111 26.98 +/- 0.50 0.000% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 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 = 314.9: * O T HG3 LYS+ 111 - HG2 LYS+ 111 1.75 +/- 0.00 99.993% * 98.1828% (1.00 10.00 6.98 314.89) = 100.000% kept T HG12 ILE 89 - HG2 LYS+ 111 14.71 +/- 0.83 0.000% * 0.9731% (0.99 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG2 LYS+ 111 9.83 +/- 1.43 0.007% * 0.0368% (0.38 1.00 0.02 26.94) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 111 18.27 +/- 0.65 0.000% * 0.3685% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG2 LYS+ 111 23.18 +/- 0.60 0.000% * 0.3349% (0.34 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 111 25.04 +/- 0.71 0.000% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 111 25.86 +/- 0.79 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 111 26.15 +/- 0.31 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1388 (1.69, 1.33, 24.92 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 314.9: * O T HD2 LYS+ 111 - HG2 LYS+ 111 2.85 +/- 0.12 99.712% * 97.1375% (1.00 10.00 6.21 314.89) = 99.999% kept T QD LYS+ 106 - HG2 LYS+ 111 10.42 +/- 1.07 0.055% * 0.7054% (0.73 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 111 8.92 +/- 1.22 0.141% * 0.0952% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 111 9.43 +/- 0.70 0.086% * 0.0843% (0.87 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 111 19.66 +/- 0.77 0.001% * 0.6672% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 111 20.55 +/- 1.22 0.001% * 0.6672% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 111 17.95 +/- 0.90 0.002% * 0.0871% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 20.80 +/- 0.74 0.001% * 0.1499% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 111 21.19 +/- 0.62 0.001% * 0.0871% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 111 27.46 +/- 0.79 0.000% * 0.2998% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 21.41 +/- 0.81 0.001% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.07 A, kept. Peak 1389 (1.64, 1.33, 24.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 314.9: * O T HD3 LYS+ 111 - HG2 LYS+ 111 2.29 +/- 0.03 99.993% * 97.8296% (1.00 10.00 6.21 314.89) = 100.000% kept T HD2 LYS+ 74 - HG2 LYS+ 111 17.82 +/- 0.85 0.000% * 0.8171% (0.84 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 111 12.75 +/- 0.45 0.003% * 0.0976% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 111 13.55 +/- 0.89 0.003% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 20.80 +/- 0.74 0.000% * 0.2439% (0.25 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 111 18.85 +/- 1.14 0.000% * 0.0877% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 111 27.50 +/- 1.07 0.000% * 0.8774% (0.90 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 21.41 +/- 0.81 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 1390 (3.06, 1.33, 24.92 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 314.9: * O T QE LYS+ 111 - HG2 LYS+ 111 3.07 +/- 0.13 99.986% * 99.8490% (1.00 10.00 5.62 314.89) = 100.000% kept HB2 PHE 45 - HG2 LYS+ 111 13.64 +/- 0.51 0.013% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HG2 LYS+ 111 23.10 +/- 0.75 0.001% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 314.9: * O T HA LYS+ 111 - HG3 LYS+ 111 2.33 +/- 0.15 99.976% * 99.8218% (1.00 10.00 7.31 314.89) = 100.000% kept HA PRO 52 - HG3 LYS+ 111 9.68 +/- 0.72 0.021% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - HG2 LYS+ 74 17.18 +/- 0.65 0.001% * 0.1067% (0.11 10.00 0.02 0.02) = 0.000% HA PRO 52 - HG2 LYS+ 74 14.16 +/- 0.63 0.002% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.40 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 = 314.9: * O T HB2 LYS+ 111 - HG3 LYS+ 111 2.98 +/- 0.02 90.372% * 98.2440% (1.00 10.00 7.29 314.89) = 99.994% kept QB GLU- 114 - HG3 LYS+ 111 4.64 +/- 0.76 9.158% * 0.0556% (0.57 1.00 0.02 4.94) = 0.006% T HB ILE 19 - HG2 LYS+ 74 7.94 +/- 0.57 0.289% * 0.0511% (0.05 10.00 0.02 8.58) = 0.000% T HG3 GLN 30 - HG2 LYS+ 74 11.15 +/- 0.66 0.035% * 0.0511% (0.05 10.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 LYS+ 111 11.78 +/- 0.84 0.027% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 LYS+ 74 10.43 +/- 0.61 0.053% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 LYS+ 74 18.13 +/- 0.66 0.002% * 0.1050% (0.11 10.00 0.02 0.02) = 0.000% T HB ILE 19 - HG3 LYS+ 111 23.74 +/- 0.38 0.000% * 0.4782% (0.49 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 74 14.26 +/- 0.77 0.008% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 74 11.04 +/- 0.38 0.036% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 LYS+ 111 27.09 +/- 0.70 0.000% * 0.4782% (0.49 10.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 74 15.94 +/- 0.65 0.004% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 LYS+ 111 24.46 +/- 0.93 0.000% * 0.0974% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 LYS+ 74 15.86 +/- 0.82 0.004% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 74 17.89 +/- 2.20 0.003% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG3 LYS+ 111 26.14 +/- 0.71 0.000% * 0.0974% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 LYS+ 111 26.22 +/- 0.80 0.000% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 LYS+ 74 15.62 +/- 1.18 0.005% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 LYS+ 111 25.65 +/- 1.29 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 74 18.48 +/- 1.24 0.002% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 LYS+ 111 31.30 +/- 0.63 0.000% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 LYS+ 111 25.87 +/- 0.51 0.000% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 LYS+ 111 27.88 +/- 0.46 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 74 21.72 +/- 0.66 0.001% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1393 (1.33, 1.22, 24.92 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 314.9: * O T HG2 LYS+ 111 - HG3 LYS+ 111 1.75 +/- 0.00 94.668% * 98.9181% (1.00 10.00 6.98 314.89) = 100.000% kept HB3 ASP- 44 - HG2 LYS+ 74 4.32 +/- 1.36 5.276% * 0.0077% (0.08 1.00 0.02 5.98) = 0.000% HB3 PRO 93 - HG3 LYS+ 111 8.60 +/- 0.59 0.007% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG2 LYS+ 74 6.94 +/- 0.66 0.030% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG2 LYS+ 74 9.68 +/- 1.14 0.004% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 111 12.66 +/- 0.78 0.001% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG2 LYS+ 74 10.47 +/- 1.43 0.003% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 111 14.36 +/- 1.02 0.000% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 111 15.60 +/- 0.66 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 74 9.47 +/- 0.75 0.004% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 74 9.56 +/- 0.58 0.004% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 111 12.63 +/- 0.52 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 111 14.92 +/- 0.76 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG2 LYS+ 74 18.27 +/- 0.65 0.000% * 0.1057% (0.11 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HG2 LYS+ 74 19.39 +/- 0.77 0.000% * 0.0948% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 LYS+ 74 14.59 +/- 0.29 0.000% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 111 18.75 +/- 0.65 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 111 19.79 +/- 0.87 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 111 21.74 +/- 1.23 0.000% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 74 13.51 +/- 0.69 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG2 LYS+ 74 22.00 +/- 0.86 0.000% * 0.0847% (0.09 10.00 0.02 0.02) = 0.000% QB ALA 88 - HG2 LYS+ 74 13.91 +/- 0.51 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 LYS+ 111 24.21 +/- 0.66 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 111 27.00 +/- 0.58 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 74 19.62 +/- 1.81 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 LYS+ 111 31.18 +/- 0.71 0.000% * 0.0792% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 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 = 314.9: * O T HD2 LYS+ 111 - HG3 LYS+ 111 2.72 +/- 0.22 99.001% * 96.7411% (1.00 10.00 5.40 314.89) = 99.999% kept HB3 MET 92 - HG3 LYS+ 111 8.46 +/- 1.23 0.163% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 111 11.57 +/- 1.00 0.022% * 0.7025% (0.73 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 111 8.38 +/- 0.80 0.146% * 0.0839% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 74 6.58 +/- 0.44 0.579% * 0.0093% (0.10 1.00 0.02 39.69) = 0.000% T QD LYS+ 99 - HG3 LYS+ 111 20.40 +/- 0.74 0.001% * 0.6645% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 111 21.66 +/- 1.17 0.000% * 0.6645% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 74 14.85 +/- 0.71 0.004% * 0.0751% (0.08 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 12.39 +/- 1.45 0.015% * 0.0160% (0.02 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 74 11.17 +/- 0.63 0.024% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 74 12.95 +/- 0.91 0.011% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 74 17.51 +/- 0.78 0.002% * 0.0710% (0.07 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 111 18.26 +/- 0.94 0.001% * 0.0868% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.18 +/- 0.75 0.001% * 0.1493% (0.15 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 74 19.84 +/- 0.67 0.001% * 0.1034% (0.11 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 11.04 +/- 0.69 0.026% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 74 19.75 +/- 0.79 0.001% * 0.0710% (0.07 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 111 21.19 +/- 0.55 0.000% * 0.0868% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 28.20 +/- 0.74 0.000% * 0.2986% (0.31 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 21.13 +/- 0.77 0.000% * 0.0319% (0.03 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.59 +/- 0.85 0.000% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 74 20.49 +/- 1.32 0.001% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1396 (1.64, 1.22, 24.92 ppm): 16 chemical-shift based assignments, quality = 0.899, support = 5.3, residual support = 299.8: * O T HD3 LYS+ 111 - HG3 LYS+ 111 2.95 +/- 0.04 41.742% * 89.7666% (1.00 10.00 5.40 314.89) = 88.960% kept O T HD2 LYS+ 74 - HG2 LYS+ 74 2.78 +/- 0.20 58.028% * 8.0133% (0.09 10.00 4.54 178.18) = 11.040% kept QB ALA 57 - HG2 LYS+ 74 7.58 +/- 0.79 0.184% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 111 11.77 +/- 0.44 0.011% * 0.0896% (1.00 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 17.33 +/- 0.79 0.001% * 0.7498% (0.84 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 14.71 +/- 0.91 0.003% * 0.0860% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 12.39 +/- 1.45 0.009% * 0.0239% (0.03 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.18 +/- 0.75 0.000% * 0.2238% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 14.36 +/- 0.92 0.003% * 0.0250% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 27.65 +/- 1.06 0.000% * 0.8051% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 19.12 +/- 1.24 0.001% * 0.0805% (0.90 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 20.28 +/- 0.61 0.000% * 0.0959% (0.11 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 11.04 +/- 0.69 0.017% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.59 +/- 0.85 0.000% * 0.0178% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 20.87 +/- 1.49 0.000% * 0.0086% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 18.48 +/- 1.10 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.98 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 = 314.9: * O T QE LYS+ 111 - HG3 LYS+ 111 2.15 +/- 0.30 99.665% * 99.7265% (1.00 10.00 5.44 314.89) = 100.000% kept HB2 CYS 21 - HG2 LYS+ 74 6.46 +/- 0.86 0.223% * 0.0060% (0.06 1.00 0.02 9.63) = 0.000% HB2 PHE 45 - HG2 LYS+ 74 7.03 +/- 0.52 0.109% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HG3 LYS+ 111 13.50 +/- 0.57 0.002% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - HG2 LYS+ 74 17.52 +/- 0.62 0.001% * 0.1066% (0.11 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - HG3 LYS+ 111 22.88 +/- 0.75 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 314.9: * T HA LYS+ 111 - HD2 LYS+ 111 3.15 +/- 0.36 99.930% * 99.4172% (1.00 10.00 6.21 314.89) = 100.000% kept HA PRO 52 - HD2 LYS+ 111 11.42 +/- 0.65 0.061% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 18.72 +/- 0.73 0.003% * 0.1523% (0.15 10.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 102 22.17 +/- 1.08 0.001% * 0.2599% (0.26 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 17.75 +/- 0.80 0.004% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 38 28.19 +/- 0.59 0.000% * 0.0748% (0.08 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 102 26.20 +/- 1.02 0.000% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 38 30.85 +/- 0.52 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1399 (2.02, 1.69, 29.56 ppm): 48 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 314.9: * O T HB2 LYS+ 111 - HD2 LYS+ 111 2.45 +/- 0.63 83.641% * 97.9440% (1.00 10.00 6.61 314.89) = 99.997% kept QB GLU- 114 - HD2 LYS+ 111 4.54 +/- 0.83 2.844% * 0.0555% (0.57 1.00 0.02 4.94) = 0.002% HB3 GLU- 100 - QD LYS+ 38 3.80 +/- 0.68 11.091% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 65 6.29 +/- 1.33 1.078% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 65 7.98 +/- 2.13 0.625% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 102 7.23 +/- 1.18 0.348% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 65 8.77 +/- 2.17 0.246% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 9.48 +/- 1.04 0.052% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 LYS+ 111 11.95 +/- 0.72 0.009% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 16.20 +/- 1.40 0.002% * 0.0730% (0.07 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 102 17.98 +/- 0.86 0.001% * 0.1246% (0.13 10.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 11.52 +/- 1.23 0.018% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 38 15.22 +/- 0.42 0.003% * 0.0359% (0.04 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 102 20.77 +/- 1.18 0.000% * 0.2561% (0.26 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 19.47 +/- 0.81 0.001% * 0.1500% (0.15 10.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 38 14.52 +/- 1.83 0.006% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 102 15.89 +/- 1.05 0.002% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 LYS+ 111 28.96 +/- 0.77 0.000% * 0.4767% (0.49 10.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 102 19.02 +/- 1.68 0.001% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 12.78 +/- 0.69 0.007% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 102 15.99 +/- 0.92 0.002% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 102 18.44 +/- 0.65 0.001% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 17.11 +/- 0.73 0.001% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 38 13.40 +/- 0.40 0.006% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HD2 LYS+ 111 25.93 +/- 1.08 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 102 21.63 +/- 1.05 0.000% * 0.0230% (0.23 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 15.72 +/- 1.22 0.003% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 102 21.13 +/- 0.96 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 38 17.80 +/- 1.01 0.001% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HD2 LYS+ 111 27.27 +/- 0.69 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 LYS+ 111 26.96 +/- 0.94 0.000% * 0.0850% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 38 16.49 +/- 0.30 0.002% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 38 17.57 +/- 1.97 0.002% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 102 23.05 +/- 0.75 0.000% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 38 27.20 +/- 0.67 0.000% * 0.0737% (0.08 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 102 20.51 +/- 1.97 0.001% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HB ILE 19 - HD2 LYS+ 111 25.48 +/- 0.48 0.000% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 102 18.03 +/- 0.87 0.001% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HD2 LYS+ 111 26.26 +/- 1.42 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 38 20.11 +/- 0.58 0.001% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 38 20.77 +/- 0.74 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 23.54 +/- 1.44 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HD2 LYS+ 111 33.48 +/- 0.54 0.000% * 0.0878% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 LYS+ 111 27.65 +/- 0.62 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 LYS+ 111 28.78 +/- 0.59 0.000% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 21.81 +/- 1.07 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 38 21.83 +/- 0.75 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 38 21.68 +/- 0.50 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.14 A, kept. Peak 1400 (1.33, 1.69, 29.56 ppm): 52 chemical-shift based assignments, quality = 0.863, support = 6.14, residual support = 299.4: * O T HG2 LYS+ 111 - HD2 LYS+ 111 2.85 +/- 0.12 25.942% * 90.8110% (1.00 10.00 6.21 314.89) = 85.377% kept O T HG2 LYS+ 38 - QD LYS+ 38 2.38 +/- 0.16 73.725% * 5.4729% (0.06 10.00 5.75 208.94) = 14.623% kept T HG2 LYS+ 99 - QD LYS+ 102 8.24 +/- 0.76 0.050% * 0.2129% (0.23 10.00 0.02 1.49) = 0.000% T HG2 LYS+ 99 - QD LYS+ 38 7.65 +/- 0.83 0.092% * 0.0613% (0.07 10.00 0.02 0.02) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 10.81 +/- 0.46 0.009% * 0.2803% (0.31 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 102 10.81 +/- 1.45 0.011% * 0.1901% (0.21 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 102 7.84 +/- 0.77 0.082% * 0.0106% (0.12 1.00 0.02 1.81) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.36 +/- 0.64 0.046% * 0.0116% (0.13 1.00 0.02 1.27) = 0.000% HB2 LEU 31 - QD LYS+ 102 13.10 +/- 1.00 0.003% * 0.0235% (0.26 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 14.16 +/- 0.57 0.002% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 16.28 +/- 1.02 0.001% * 0.0659% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 16.63 +/- 0.71 0.001% * 0.0759% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 24.95 +/- 0.81 0.000% * 0.8144% (0.90 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 102 20.55 +/- 1.22 0.000% * 0.2374% (0.26 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.20 +/- 0.93 0.005% * 0.0101% (0.11 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.51 +/- 1.09 0.000% * 0.1248% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 38 11.61 +/- 0.49 0.006% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 102 12.76 +/- 0.94 0.004% * 0.0106% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 12.66 +/- 1.37 0.004% * 0.0079% (0.09 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 20.80 +/- 0.74 0.000% * 0.1391% (0.15 10.00 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 14.61 +/- 0.46 0.001% * 0.0140% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 16.82 +/- 0.57 0.001% * 0.0310% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 15.79 +/- 1.01 0.001% * 0.0134% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 19.58 +/- 1.02 0.000% * 0.0514% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 12.22 +/- 0.70 0.004% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 22.20 +/- 1.02 0.000% * 0.1114% (0.12 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 102 17.74 +/- 0.86 0.000% * 0.0198% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 20.11 +/- 0.81 0.000% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 32.32 +/- 0.76 0.000% * 0.7272% (0.80 10.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 15.51 +/- 0.81 0.001% * 0.0081% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 102 17.65 +/- 0.98 0.000% * 0.0172% (0.19 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 102 19.05 +/- 0.96 0.000% * 0.0219% (0.24 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 24.02 +/- 1.23 0.000% * 0.0838% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 15.66 +/- 1.20 0.001% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 15.74 +/- 0.82 0.001% * 0.0043% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.62 +/- 1.17 0.000% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 20.67 +/- 1.56 0.000% * 0.0128% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.36 +/- 1.01 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 27.46 +/- 0.79 0.000% * 0.0683% (0.08 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 28.79 +/- 0.68 0.000% * 0.0900% (0.99 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 102 17.05 +/- 0.86 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 15.85 +/- 0.83 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 19.10 +/- 0.65 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 18.50 +/- 0.77 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 20.13 +/- 1.02 0.000% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 20.86 +/- 0.60 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 20.21 +/- 0.33 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 18.96 +/- 0.84 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 21.42 +/- 0.57 0.000% * 0.0063% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 38 19.33 +/- 0.53 0.000% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 20.50 +/- 0.59 0.000% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 38 24.83 +/- 0.54 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 1401 (1.22, 1.69, 29.56 ppm): 32 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 314.9: * O T HG3 LYS+ 111 - HD2 LYS+ 111 2.72 +/- 0.22 98.697% * 98.1177% (1.00 10.00 5.40 314.89) = 99.999% kept HD2 LYS+ 112 - HD2 LYS+ 111 8.68 +/- 1.72 0.857% * 0.0368% (0.38 1.00 0.02 26.94) = 0.000% T HG3 LYS+ 99 - QD LYS+ 102 8.58 +/- 0.76 0.139% * 0.0875% (0.09 10.00 0.02 1.49) = 0.000% T HG3 LYS+ 99 - QD LYS+ 38 7.99 +/- 0.70 0.190% * 0.0252% (0.03 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 12.39 +/- 1.45 0.015% * 0.0564% (0.06 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 19.84 +/- 0.67 0.001% * 0.3682% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 111 17.24 +/- 0.82 0.002% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 102 21.66 +/- 1.17 0.000% * 0.2565% (0.26 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 102 14.96 +/- 0.99 0.004% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 20.18 +/- 0.75 0.001% * 0.1503% (0.15 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 102 19.75 +/- 0.79 0.001% * 0.0963% (0.10 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 12.88 +/- 1.47 0.011% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 12.99 +/- 1.19 0.010% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 24.73 +/- 0.79 0.000% * 0.3347% (0.34 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 18.17 +/- 1.10 0.001% * 0.0513% (0.05 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.67 +/- 1.34 0.022% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 38 11.51 +/- 0.47 0.019% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 102 15.03 +/- 0.58 0.004% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 12.36 +/- 0.86 0.014% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 102 16.19 +/- 0.81 0.003% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 15.30 +/- 1.53 0.004% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 21.13 +/- 0.77 0.000% * 0.0277% (0.03 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 21.28 +/- 0.90 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 28.20 +/- 0.74 0.000% * 0.0738% (0.08 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - HD2 LYS+ 111 26.61 +/- 0.82 0.000% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 27.42 +/- 0.72 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 20.71 +/- 0.74 0.001% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 102 20.07 +/- 0.95 0.001% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 17.19 +/- 0.90 0.002% * 0.0015% (0.01 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 27.63 +/- 0.55 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 102 24.82 +/- 1.13 0.000% * 0.0096% (0.10 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 38 29.20 +/- 0.91 0.000% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.17 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 = 314.9: * O T QE LYS+ 111 - HD2 LYS+ 111 2.28 +/- 0.14 99.996% * 99.2899% (1.00 10.00 4.97 314.89) = 100.000% kept HB2 PHE 45 - HD2 LYS+ 111 15.75 +/- 0.43 0.001% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 18.82 +/- 0.77 0.000% * 0.1521% (0.15 10.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 102 20.76 +/- 1.02 0.000% * 0.2596% (0.26 10.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 102 17.61 +/- 0.97 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 17.03 +/- 0.97 0.001% * 0.0144% (0.14 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 16.26 +/- 1.22 0.001% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 102 19.51 +/- 0.84 0.000% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HD2 LYS+ 111 25.02 +/- 0.67 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 38 26.65 +/- 0.72 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 38 19.68 +/- 0.77 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 38 21.84 +/- 0.52 0.000% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1405 (4.53, 1.64, 29.56 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 314.9: * T HA LYS+ 111 - HD3 LYS+ 111 4.15 +/- 0.05 99.812% * 98.7339% (1.00 10.00 6.21 314.89) = 100.000% kept HA PRO 52 - HD3 LYS+ 111 12.26 +/- 0.53 0.156% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 18.72 +/- 0.73 0.012% * 0.2444% (0.25 10.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 33 27.22 +/- 1.08 0.001% * 0.8848% (0.90 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 17.75 +/- 0.80 0.017% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 33 26.80 +/- 1.09 0.001% * 0.0572% (0.58 1.00 0.02 0.02) = 0.000% Distance limit 4.27 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 = 314.8: * O T HB2 LYS+ 111 - HD3 LYS+ 111 2.97 +/- 0.12 80.564% * 96.6565% (1.00 10.00 6.61 314.89) = 99.980% kept T HG3 GLN 30 - QD LYS+ 33 5.96 +/- 0.76 1.794% * 0.4216% (0.44 10.00 0.02 0.02) = 0.010% QB GLU- 114 - HD3 LYS+ 111 4.40 +/- 0.65 10.197% * 0.0547% (0.57 1.00 0.02 4.94) = 0.007% QB GLU- 15 - QD LYS+ 33 7.57 +/- 1.95 1.085% * 0.0858% (0.89 1.00 0.02 0.02) = 0.001% HB2 GLN 17 - QD LYS+ 65 6.29 +/- 1.33 2.458% * 0.0237% (0.25 1.00 0.02 0.02) = 0.001% HB2 GLN 30 - QD LYS+ 33 5.57 +/- 0.60 2.374% * 0.0193% (0.20 1.00 0.02 0.02) = 0.001% HB3 PRO 68 - QD LYS+ 65 7.98 +/- 2.13 0.694% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 33 8.08 +/- 1.18 0.276% * 0.0422% (0.44 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 65 8.77 +/- 2.17 0.305% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 9.48 +/- 1.04 0.110% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 33 12.43 +/- 1.76 0.022% * 0.0858% (0.89 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 33 12.32 +/- 1.41 0.022% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 33 14.36 +/- 2.06 0.009% * 0.0751% (0.78 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 16.20 +/- 1.40 0.004% * 0.1165% (0.12 10.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 11.52 +/- 1.23 0.029% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 33 12.95 +/- 0.79 0.013% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 LYS+ 111 12.59 +/- 0.43 0.014% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 19.47 +/- 0.81 0.001% * 0.2393% (0.25 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 33 15.19 +/- 1.77 0.006% * 0.0356% (0.37 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 33 27.16 +/- 1.08 0.000% * 0.8662% (0.90 10.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 12.78 +/- 0.69 0.014% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 LYS+ 111 29.16 +/- 0.75 0.000% * 0.4705% (0.49 10.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 17.11 +/- 0.73 0.002% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 15.72 +/- 1.22 0.004% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 33 22.66 +/- 0.93 0.000% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 LYS+ 111 26.68 +/- 0.87 0.000% * 0.0958% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HD3 LYS+ 111 27.77 +/- 0.74 0.000% * 0.0958% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 33 21.48 +/- 1.35 0.001% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 LYS+ 111 27.63 +/- 0.76 0.000% * 0.0838% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - HD3 LYS+ 111 25.89 +/- 0.36 0.000% * 0.0470% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 23.54 +/- 1.44 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HD3 LYS+ 111 26.90 +/- 1.33 0.000% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 21.81 +/- 1.07 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 LYS+ 111 33.45 +/- 0.51 0.000% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 LYS+ 111 28.52 +/- 0.50 0.000% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 LYS+ 111 27.80 +/- 0.57 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.44 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 = 314.9: * O T HG2 LYS+ 111 - HD3 LYS+ 111 2.29 +/- 0.03 99.840% * 96.9774% (1.00 10.00 6.21 314.89) = 100.000% kept HB2 LEU 31 - QD LYS+ 33 8.32 +/- 0.73 0.053% * 0.0861% (0.89 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 33 9.81 +/- 0.42 0.017% * 0.0696% (0.72 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.36 +/- 0.64 0.050% * 0.0201% (0.21 1.00 0.02 1.27) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 11.23 +/- 0.35 0.007% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD LYS+ 33 13.57 +/- 1.27 0.003% * 0.0779% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD3 LYS+ 111 13.48 +/- 0.64 0.003% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 13.90 +/- 1.15 0.002% * 0.0390% (0.40 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.20 +/- 0.93 0.005% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.51 +/- 1.09 0.000% * 0.2153% (0.22 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 33 16.05 +/- 0.74 0.001% * 0.0802% (0.83 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 33 16.22 +/- 1.59 0.001% * 0.0726% (0.75 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 12.66 +/- 1.37 0.005% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 33 15.76 +/- 1.14 0.001% * 0.0631% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD3 LYS+ 111 16.68 +/- 1.08 0.001% * 0.0704% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD3 LYS+ 111 17.28 +/- 0.56 0.001% * 0.0810% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 20.80 +/- 0.74 0.000% * 0.2401% (0.25 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 33 17.74 +/- 2.20 0.001% * 0.0492% (0.51 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 33 27.50 +/- 1.07 0.000% * 0.8690% (0.90 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 22.20 +/- 1.02 0.000% * 0.1922% (0.20 10.00 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 16.59 +/- 0.58 0.001% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HD3 LYS+ 111 14.65 +/- 0.33 0.001% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 16.46 +/- 0.54 0.001% * 0.0296% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD3 LYS+ 111 19.97 +/- 0.83 0.000% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 33 19.22 +/- 0.53 0.000% * 0.0390% (0.40 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 19.82 +/- 0.72 0.000% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 33 16.75 +/- 0.63 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 15.74 +/- 0.82 0.001% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD3 LYS+ 111 23.94 +/- 1.27 0.000% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HD3 LYS+ 111 24.83 +/- 0.61 0.000% * 0.0870% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.62 +/- 1.17 0.000% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 20.67 +/- 1.56 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.36 +/- 1.01 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 21.69 +/- 1.07 0.000% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 15.85 +/- 0.83 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 18.50 +/- 0.77 0.000% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD3 LYS+ 111 28.63 +/- 0.64 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 20.86 +/- 0.60 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HD3 LYS+ 111 32.16 +/- 0.83 0.000% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 1408 (1.22, 1.64, 29.56 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 314.9: * O T HG3 LYS+ 111 - HD3 LYS+ 111 2.95 +/- 0.04 85.653% * 97.4498% (1.00 10.00 5.40 314.89) = 99.994% kept HG LEU 71 - QD LYS+ 33 5.36 +/- 1.73 11.392% * 0.0359% (0.37 1.00 0.02 0.02) = 0.005% HB3 LEU 71 - QD LYS+ 33 6.24 +/- 1.61 2.113% * 0.0392% (0.40 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - QD LYS+ 33 7.57 +/- 1.45 0.539% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HD3 LYS+ 111 9.95 +/- 1.55 0.188% * 0.0366% (0.38 1.00 0.02 26.94) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 12.39 +/- 1.45 0.021% * 0.0905% (0.09 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 33 14.71 +/- 0.91 0.006% * 0.3277% (0.34 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QD LYS+ 33 13.49 +/- 1.56 0.012% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD3 LYS+ 111 20.28 +/- 0.61 0.001% * 0.3657% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 111 16.79 +/- 0.75 0.003% * 0.0966% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 20.18 +/- 0.75 0.001% * 0.2412% (0.25 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 12.88 +/- 1.47 0.017% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 12.99 +/- 1.19 0.015% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.67 +/- 1.34 0.031% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 18.17 +/- 1.10 0.002% * 0.0823% (0.08 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 33 27.65 +/- 1.06 0.000% * 0.8733% (0.90 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 33 19.31 +/- 0.70 0.001% * 0.0866% (0.89 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 15.30 +/- 1.53 0.005% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 21.28 +/- 0.90 0.001% * 0.0239% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HD3 LYS+ 111 24.62 +/- 0.54 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 111 26.87 +/- 0.61 0.000% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD3 LYS+ 111 27.72 +/- 0.80 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 33 27.21 +/- 1.57 0.000% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD3 LYS+ 111 28.09 +/- 0.34 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.11 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 = 314.9: * O T QE LYS+ 111 - HD3 LYS+ 111 2.49 +/- 0.13 99.985% * 98.5534% (1.00 10.00 4.97 314.89) = 100.000% kept HB2 CYS 21 - QD LYS+ 33 12.04 +/- 0.84 0.010% * 0.0500% (0.51 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HD3 LYS+ 111 15.79 +/- 0.38 0.002% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 18.82 +/- 0.77 0.001% * 0.2440% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 33 26.22 +/- 1.05 0.000% * 0.8831% (0.90 10.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 33 18.26 +/- 0.74 0.001% * 0.0835% (0.85 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 17.03 +/- 0.97 0.001% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 16.26 +/- 1.22 0.002% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HD3 LYS+ 111 25.24 +/- 0.71 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1412 (4.53, 3.06, 42.92 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 314.9: * T HA LYS+ 111 - QE LYS+ 111 2.67 +/- 0.45 99.907% * 99.9354% (1.00 10.00 5.62 314.89) = 100.000% kept HA PRO 52 - QE LYS+ 111 9.17 +/- 0.59 0.093% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.28 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 = 6.05, residual support = 314.9: * T HB2 LYS+ 111 - QE LYS+ 111 3.21 +/- 0.78 92.181% * 98.9314% (1.00 10.00 6.05 314.89) = 99.995% kept QB GLU- 114 - QE LYS+ 111 5.07 +/- 0.88 7.748% * 0.0560% (0.57 1.00 0.02 4.94) = 0.005% HB ILE 119 - QE LYS+ 111 11.39 +/- 0.97 0.064% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QE LYS+ 111 25.97 +/- 0.72 0.001% * 0.4816% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - QE LYS+ 111 23.16 +/- 0.89 0.001% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QE LYS+ 111 24.59 +/- 0.84 0.001% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QE LYS+ 111 24.50 +/- 0.91 0.001% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - QE LYS+ 111 22.86 +/- 0.48 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QE LYS+ 111 23.95 +/- 1.22 0.001% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QE LYS+ 111 29.78 +/- 0.52 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QE LYS+ 111 24.89 +/- 0.50 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QE LYS+ 111 26.50 +/- 0.62 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.15 A, kept. Peak 1414 (1.33, 3.06, 42.92 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 314.9: * O T HG2 LYS+ 111 - QE LYS+ 111 3.07 +/- 0.13 99.792% * 99.2615% (1.00 10.00 5.62 314.89) = 100.000% kept HB3 PRO 93 - QE LYS+ 111 9.30 +/- 0.35 0.133% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 88 - QE LYS+ 111 12.69 +/- 0.79 0.021% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QE LYS+ 111 14.53 +/- 0.96 0.010% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QE LYS+ 111 15.22 +/- 0.85 0.008% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QE LYS+ 111 12.65 +/- 0.47 0.021% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 111 14.79 +/- 0.71 0.008% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 111 18.25 +/- 0.98 0.003% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 111 18.57 +/- 0.66 0.002% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QE LYS+ 111 21.22 +/- 1.24 0.001% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QE LYS+ 111 23.13 +/- 0.69 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QE LYS+ 111 25.99 +/- 0.52 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QE LYS+ 111 29.53 +/- 0.87 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.06 A, kept. Peak 1415 (1.22, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 314.9: * O T HG3 LYS+ 111 - QE LYS+ 111 2.15 +/- 0.30 99.647% * 99.3524% (1.00 10.00 5.44 314.89) = 100.000% kept HD2 LYS+ 112 - QE LYS+ 111 7.41 +/- 1.52 0.351% * 0.0373% (0.38 1.00 0.02 26.94) = 0.000% T HG2 LYS+ 74 - QE LYS+ 111 17.52 +/- 0.62 0.001% * 0.3729% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QE LYS+ 111 15.41 +/- 0.64 0.001% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 111 22.93 +/- 0.65 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QE LYS+ 111 24.15 +/- 0.62 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 111 24.84 +/- 0.93 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 111 24.76 +/- 0.44 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 314.9: * O T HD2 LYS+ 111 - QE LYS+ 111 2.28 +/- 0.14 99.924% * 98.3525% (1.00 10.00 4.97 314.89) = 100.000% kept HB3 MET 92 - QE LYS+ 111 9.03 +/- 1.11 0.033% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 111 8.78 +/- 0.54 0.033% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QE LYS+ 111 11.81 +/- 0.97 0.007% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 111 20.76 +/- 1.02 0.000% * 0.6756% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 111 16.93 +/- 0.81 0.001% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 18.82 +/- 0.77 0.000% * 0.1518% (0.15 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - QE LYS+ 111 19.47 +/- 0.75 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 111 20.73 +/- 0.53 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 111 26.65 +/- 0.72 0.000% * 0.3036% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 21.13 +/- 0.67 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.59 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 = 314.9: * O T HD3 LYS+ 111 - QE LYS+ 111 2.49 +/- 0.13 99.982% * 98.5544% (1.00 10.00 4.97 314.89) = 100.000% kept QB ALA 57 - QE LYS+ 111 11.31 +/- 0.38 0.012% * 0.0983% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 18.82 +/- 0.77 0.001% * 0.2457% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 111 13.82 +/- 1.08 0.004% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 111 17.08 +/- 0.70 0.001% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 111 17.67 +/- 1.55 0.001% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 111 26.22 +/- 1.05 0.000% * 0.8839% (0.90 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 21.13 +/- 0.67 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.72 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 = 238.4: * O T HB2 LYS+ 112 - HA LYS+ 112 2.92 +/- 0.08 99.810% * 98.3538% (1.00 10.00 6.00 238.41) = 100.000% kept HB3 PRO 93 - HA LYS+ 112 8.77 +/- 0.40 0.145% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HA LYS+ 112 15.09 +/- 0.48 0.005% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LYS+ 112 14.50 +/- 0.31 0.007% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LYS+ 112 16.50 +/- 1.20 0.003% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 112 12.56 +/- 1.10 0.018% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 112 16.74 +/- 0.44 0.003% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 112 19.83 +/- 0.93 0.001% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 112 16.04 +/- 0.59 0.004% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 112 18.43 +/- 0.83 0.002% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 112 18.04 +/- 0.35 0.002% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LYS+ 112 24.65 +/- 1.06 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LYS+ 112 27.68 +/- 0.81 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 112 27.45 +/- 1.40 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1421 (0.36, 3.46, 61.33 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 238.4: * O T HG2 LYS+ 112 - HA LYS+ 112 2.64 +/- 0.75 99.935% * 99.8441% (1.00 10.00 6.08 238.41) = 100.000% kept QG1 VAL 42 - HA LYS+ 112 10.99 +/- 0.36 0.049% * 0.0834% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 47 - HA LYS+ 112 13.28 +/- 0.40 0.016% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 1 structures by 0.09 A, kept. Peak 1422 (1.05, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 238.4: * O T HG3 LYS+ 112 - HA LYS+ 112 3.12 +/- 0.52 99.712% * 99.8009% (1.00 10.00 5.76 238.41) = 100.000% kept HG LEU 63 - HA LYS+ 112 10.54 +/- 1.17 0.129% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA LYS+ 112 9.86 +/- 0.29 0.151% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA LYS+ 112 16.55 +/- 0.35 0.007% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA LYS+ 112 22.78 +/- 0.44 0.001% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 1 structures by 0.07 A, kept. Peak 1423 (1.20, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.803, support = 6.3, residual support = 238.4: O T HB3 LYS+ 112 - HA LYS+ 112 2.68 +/- 0.21 86.376% * 43.2573% (0.76 10.00 6.46 238.41) = 83.682% kept * T HD2 LYS+ 112 - HA LYS+ 112 4.02 +/- 0.60 12.872% * 56.6026% (1.00 10.00 5.47 238.41) = 16.318% kept HG3 LYS+ 111 - HA LYS+ 112 6.34 +/- 0.66 0.730% * 0.0212% (0.38 1.00 0.02 26.94) = 0.000% QG2 THR 94 - HA LYS+ 112 10.92 +/- 0.33 0.020% * 0.0453% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 112 17.44 +/- 0.63 0.001% * 0.0175% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 112 22.32 +/- 0.61 0.000% * 0.0561% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1424 (3.46, 1.37, 32.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 238.4: * O T HA LYS+ 112 - HB2 LYS+ 112 2.92 +/- 0.08 99.539% * 98.8850% (1.00 10.00 6.00 238.41) = 100.000% kept HB2 HIS 122 - HB VAL 42 7.48 +/- 0.65 0.431% * 0.0748% (0.76 1.00 0.02 0.02) = 0.000% T HA LYS+ 112 - HB VAL 42 15.09 +/- 0.48 0.005% * 0.8336% (0.84 10.00 0.02 0.02) = 0.000% HB THR 46 - HB VAL 42 12.42 +/- 0.53 0.018% * 0.0539% (0.55 1.00 0.02 0.02) = 0.000% HB THR 46 - HB2 LYS+ 112 15.65 +/- 0.58 0.004% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HB2 LYS+ 112 17.42 +/- 0.78 0.002% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.78, support = 4.86, residual support = 125.7: O T QG1 VAL 42 - HB VAL 42 2.12 +/- 0.02 80.436% * 40.6012% (0.70 10.00 4.21 86.76) = 74.329% kept * O T HG2 LYS+ 112 - HB2 LYS+ 112 2.71 +/- 0.18 19.561% * 57.6594% (1.00 10.00 6.74 238.41) = 25.671% kept T QG1 VAL 42 - HB2 LYS+ 112 13.35 +/- 0.34 0.001% * 0.4816% (0.84 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 14.04 +/- 0.57 0.001% * 0.4187% (0.73 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 14.98 +/- 0.39 0.001% * 0.3530% (0.61 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 16.51 +/- 1.20 0.000% * 0.4861% (0.84 10.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1427 (1.05, 1.37, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 238.4: * O T HG3 LYS+ 112 - HB2 LYS+ 112 2.47 +/- 0.30 99.145% * 98.8037% (1.00 10.00 5.76 238.41) = 99.999% kept HG LEU 63 - HB VAL 42 6.52 +/- 1.06 0.742% * 0.0637% (0.64 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB VAL 42 8.72 +/- 0.65 0.071% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB VAL 42 17.12 +/- 0.74 0.001% * 0.8329% (0.84 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB VAL 42 10.92 +/- 0.61 0.017% * 0.0313% (0.32 1.00 0.02 0.02) = 0.000% HG LEU 63 - HB2 LYS+ 112 13.20 +/- 1.27 0.006% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB2 LYS+ 112 11.43 +/- 0.36 0.012% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB VAL 42 14.60 +/- 0.50 0.003% * 0.0505% (0.51 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB2 LYS+ 112 19.23 +/- 0.39 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LYS+ 112 24.67 +/- 0.41 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.02 A, kept. Peak 1428 (1.20, 1.37, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.773, support = 7.11, residual support = 238.4: O T HB3 LYS+ 112 - HB2 LYS+ 112 1.75 +/- 0.00 97.038% * 42.8460% (0.76 10.00 7.15 238.41) = 96.269% kept * O T HD2 LYS+ 112 - HB2 LYS+ 112 3.54 +/- 0.49 2.874% * 56.0644% (1.00 10.00 6.16 238.41) = 3.731% kept HG3 LYS+ 111 - HB2 LYS+ 112 6.41 +/- 0.71 0.063% * 0.0210% (0.38 1.00 0.02 26.94) = 0.000% HB3 LEU 71 - HB VAL 42 7.54 +/- 0.66 0.019% * 0.0468% (0.84 1.00 0.02 2.44) = 0.000% QG2 THR 94 - HB VAL 42 9.40 +/- 0.30 0.004% * 0.0378% (0.68 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 112 - HB VAL 42 17.43 +/- 0.67 0.000% * 0.4726% (0.84 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 112 - HB VAL 42 17.41 +/- 0.77 0.000% * 0.3612% (0.64 10.00 0.02 0.02) = 0.000% QG2 THR 94 - HB2 LYS+ 112 12.71 +/- 0.40 0.001% * 0.0449% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB VAL 42 13.75 +/- 0.38 0.000% * 0.0146% (0.26 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 42 17.84 +/- 0.44 0.000% * 0.0177% (0.32 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 112 19.42 +/- 0.66 0.000% * 0.0173% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 112 25.10 +/- 0.61 0.000% * 0.0556% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1429 (3.46, 0.36, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 238.4: * O T HA LYS+ 112 - HG2 LYS+ 112 2.64 +/- 0.75 99.990% * 99.8459% (1.00 10.00 6.08 238.41) = 100.000% kept HB THR 46 - HG2 LYS+ 112 14.08 +/- 1.32 0.007% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HG2 LYS+ 112 16.46 +/- 1.07 0.003% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 1 structures by 0.04 A, kept. Peak 1430 (1.37, 0.36, 25.56 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.74, residual support = 238.4: * O T HB2 LYS+ 112 - HG2 LYS+ 112 2.71 +/- 0.18 99.883% * 98.3538% (1.00 10.00 6.74 238.41) = 100.000% kept HB3 PRO 93 - HG2 LYS+ 112 9.41 +/- 1.20 0.093% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HG2 LYS+ 112 16.51 +/- 1.20 0.003% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG2 LYS+ 112 16.51 +/- 1.55 0.003% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG2 LYS+ 112 16.72 +/- 0.88 0.002% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG2 LYS+ 112 13.43 +/- 1.74 0.010% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 112 17.53 +/- 0.98 0.002% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 112 20.88 +/- 1.58 0.001% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 112 17.17 +/- 0.91 0.002% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 112 20.33 +/- 1.35 0.001% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG2 LYS+ 112 19.73 +/- 1.09 0.001% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG2 LYS+ 112 26.81 +/- 1.45 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG2 LYS+ 112 28.95 +/- 1.41 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 112 27.94 +/- 1.80 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.53 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 = 238.4: * O T HG3 LYS+ 112 - HG2 LYS+ 112 1.75 +/- 0.00 99.997% * 99.8009% (1.00 10.00 6.98 238.41) = 100.000% kept HG LEU 63 - HG2 LYS+ 112 11.75 +/- 1.46 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HG2 LYS+ 112 11.33 +/- 0.72 0.001% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HG2 LYS+ 112 18.68 +/- 0.93 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HG2 LYS+ 112 23.70 +/- 1.12 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.47 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 = 0.888, support = 6.76, residual support = 238.4: * O T HD2 LYS+ 112 - HG2 LYS+ 112 2.87 +/- 0.23 45.704% * 56.6026% (1.00 10.00 6.59 238.41) = 52.517% kept O T HB3 LYS+ 112 - HG2 LYS+ 112 2.78 +/- 0.24 54.071% * 43.2573% (0.76 10.00 6.94 238.41) = 47.482% kept HG3 LYS+ 111 - HG2 LYS+ 112 7.46 +/- 0.81 0.215% * 0.0212% (0.38 1.00 0.02 26.94) = 0.000% QG2 THR 94 - HG2 LYS+ 112 12.25 +/- 0.93 0.010% * 0.0453% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG2 LYS+ 112 18.84 +/- 1.09 0.001% * 0.0175% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 112 23.55 +/- 1.33 0.000% * 0.0561% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 238.4: * O T HA LYS+ 112 - HG3 LYS+ 112 3.12 +/- 0.52 99.982% * 99.8459% (1.00 10.00 5.76 238.41) = 100.000% kept HB THR 46 - HG3 LYS+ 112 14.33 +/- 1.10 0.014% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HG3 LYS+ 112 17.10 +/- 0.96 0.004% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Peak 1435 (1.37, 1.05, 25.56 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 238.4: * O T HB2 LYS+ 112 - HG3 LYS+ 112 2.47 +/- 0.30 99.931% * 98.3538% (1.00 10.00 5.76 238.41) = 100.000% kept HB3 PRO 93 - HG3 LYS+ 112 9.65 +/- 0.99 0.056% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HG3 LYS+ 112 17.12 +/- 0.74 0.001% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 112 17.19 +/- 0.69 0.001% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 112 17.00 +/- 1.32 0.001% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 112 13.89 +/- 1.28 0.005% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 112 17.73 +/- 0.88 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG3 LYS+ 112 21.41 +/- 0.99 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 112 17.62 +/- 0.81 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 112 20.88 +/- 0.88 0.000% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 112 20.24 +/- 0.55 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 112 27.38 +/- 1.18 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 112 29.52 +/- 0.94 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 112 28.36 +/- 1.83 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.01 A, kept. Peak 1436 (0.36, 1.05, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 238.4: * O T HG2 LYS+ 112 - HG3 LYS+ 112 1.75 +/- 0.00 99.999% * 99.8441% (1.00 10.00 6.98 238.41) = 100.000% kept QG1 VAL 42 - HG3 LYS+ 112 12.77 +/- 0.60 0.001% * 0.0834% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 47 - HG3 LYS+ 112 13.21 +/- 0.87 0.001% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.63 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 = 0.975, support = 5.72, residual support = 238.4: * O T HD2 LYS+ 112 - HG3 LYS+ 112 2.44 +/- 0.19 68.731% * 78.8409% (1.00 10.00 5.57 238.41) = 89.254% kept O HB3 LYS+ 112 - HG3 LYS+ 112 2.81 +/- 0.15 31.121% * 20.9639% (0.76 1.00 6.96 238.41) = 10.746% kept HG3 LYS+ 111 - HG3 LYS+ 112 7.41 +/- 0.78 0.143% * 0.0296% (0.38 1.00 0.02 26.94) = 0.000% QG2 THR 94 - HG3 LYS+ 112 12.55 +/- 0.63 0.004% * 0.0631% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 112 19.15 +/- 0.97 0.000% * 0.0243% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 LYS+ 112 24.15 +/- 0.83 0.000% * 0.0781% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.01 A, kept. Peak 1439 (3.46, 1.20, 29.98 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.47, residual support = 238.4: * T HA LYS+ 112 - HD2 LYS+ 112 4.02 +/- 0.60 99.934% * 99.8459% (1.00 10.00 5.47 238.41) = 100.000% kept HB THR 46 - HD2 LYS+ 112 15.35 +/- 1.02 0.044% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HD2 LYS+ 112 16.91 +/- 1.05 0.022% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 4.81 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 = 6.16, residual support = 238.4: * O T HB2 LYS+ 112 - HD2 LYS+ 112 3.54 +/- 0.49 99.725% * 98.3538% (1.00 10.00 6.16 238.41) = 100.000% kept HB3 PRO 93 - HD2 LYS+ 112 10.98 +/- 1.17 0.191% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HD2 LYS+ 112 17.43 +/- 0.67 0.009% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HD2 LYS+ 112 16.69 +/- 1.64 0.014% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HD2 LYS+ 112 17.88 +/- 1.03 0.008% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 112 14.72 +/- 1.13 0.026% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 112 17.02 +/- 1.54 0.012% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 112 18.79 +/- 1.10 0.006% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HD2 LYS+ 112 22.03 +/- 0.99 0.002% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 112 20.67 +/- 0.61 0.003% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 112 21.46 +/- 1.04 0.002% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HD2 LYS+ 112 27.75 +/- 1.18 0.001% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HD2 LYS+ 112 29.85 +/- 1.03 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 112 28.35 +/- 1.78 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 4.61 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 = 6.59, residual support = 238.4: * O T HG2 LYS+ 112 - HD2 LYS+ 112 2.87 +/- 0.23 99.980% * 99.8441% (1.00 10.00 6.59 238.41) = 100.000% kept QG1 VAL 42 - HD2 LYS+ 112 13.13 +/- 0.54 0.013% * 0.0834% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 47 - HD2 LYS+ 112 14.32 +/- 1.28 0.007% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.47 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 = 5.57, residual support = 238.4: * O T HG3 LYS+ 112 - HD2 LYS+ 112 2.44 +/- 0.19 99.981% * 99.8009% (1.00 10.00 5.57 238.41) = 100.000% kept HG LEU 63 - HD2 LYS+ 112 12.28 +/- 1.53 0.010% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HD2 LYS+ 112 12.52 +/- 0.97 0.008% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HD2 LYS+ 112 19.52 +/- 1.13 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HD2 LYS+ 112 24.84 +/- 0.88 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.09 A, kept. Peak 1443 (1.20, 1.20, 29.98 ppm): 1 diagonal assignment: * HD2 LYS+ 112 - HD2 LYS+ 112 (1.00) kept Peak 1444 (4.37, 4.37, 57.38 ppm): 1 diagonal assignment: * HA ASP- 113 - HA ASP- 113 (1.00) kept Peak 1445 (2.68, 4.37, 57.38 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 2.0, residual support = 13.9: * O T QB ASP- 113 - HA ASP- 113 2.43 +/- 0.11 100.000% *100.0000% (1.00 10.00 2.00 13.85) = 100.000% kept Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 1446 (4.37, 2.68, 39.79 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 13.9: * O T HA ASP- 113 - QB ASP- 113 2.43 +/- 0.11 99.959% * 99.1713% (1.00 10.00 2.00 13.85) = 100.000% kept T HA PHE 59 - QB ASP- 113 10.84 +/- 0.49 0.014% * 0.5615% (0.57 10.00 0.02 0.02) = 0.000% HA ILE 56 - QB ASP- 113 9.74 +/- 0.33 0.025% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB ASP- 113 15.25 +/- 0.36 0.002% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB ASP- 113 20.52 +/- 0.34 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA ASN 35 - QB ASP- 113 26.66 +/- 0.44 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.99 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 = 0.939, support = 3.1, residual support = 43.7: * O T QB GLU- 114 - HA GLU- 114 2.23 +/- 0.11 72.676% * 90.1022% (0.97 10.00 3.00 37.89) = 96.967% kept O T HB2 LEU 115 - HA LEU 115 2.69 +/- 0.05 23.987% * 8.5031% (0.09 10.00 6.27 229.83) = 3.020% kept T QB GLU- 114 - HA LEU 115 4.37 +/- 0.34 1.647% * 0.4147% (0.44 10.00 0.02 16.89) = 0.010% HB2 LYS+ 111 - HA GLU- 114 4.64 +/- 0.72 1.242% * 0.0678% (0.73 1.00 0.02 4.94) = 0.001% T HB2 LEU 115 - HA GLU- 114 5.64 +/- 0.18 0.289% * 0.1848% (0.20 10.00 0.02 16.89) = 0.001% HB2 LYS+ 111 - HA LEU 115 6.36 +/- 0.45 0.149% * 0.0312% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA LEU 115 10.55 +/- 0.68 0.007% * 0.0096% (0.10 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 13.91 +/- 0.70 0.001% * 0.0208% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 18.13 +/- 1.33 0.000% * 0.0373% (0.40 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 18.13 +/- 0.40 0.000% * 0.0397% (0.42 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 21.50 +/- 1.66 0.000% * 0.0810% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LEU 115 18.71 +/- 0.80 0.000% * 0.0344% (0.37 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 22.72 +/- 0.40 0.000% * 0.0862% (0.92 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LEU 115 19.98 +/- 0.82 0.000% * 0.0344% (0.37 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 114 23.41 +/- 0.81 0.000% * 0.0748% (0.80 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 114 23.81 +/- 0.85 0.000% * 0.0748% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 18.83 +/- 0.74 0.000% * 0.0177% (0.19 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 114 22.44 +/- 1.13 0.000% * 0.0384% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 115 27.96 +/- 0.39 0.000% * 0.0406% (0.44 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 114 31.93 +/- 0.44 0.000% * 0.0883% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 21.92 +/- 0.81 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 114 26.24 +/- 0.81 0.000% * 0.0126% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 1450 (2.31, 4.14, 59.59 ppm): 14 chemical-shift based assignments, quality = 0.838, support = 3.75, residual support = 31.7: * O T QG GLU- 114 - HA GLU- 114 3.10 +/- 0.33 52.269% * 68.1764% (1.00 10.00 3.51 37.89) = 70.424% kept T QG GLU- 114 - HA LEU 115 3.61 +/- 1.13 47.699% * 31.3756% (0.46 10.00 4.31 16.89) = 29.576% kept HG2 MET 92 - HA LEU 115 12.66 +/- 0.97 0.012% * 0.0314% (0.46 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 114 14.45 +/- 1.24 0.005% * 0.0682% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA LEU 115 13.12 +/- 0.97 0.009% * 0.0216% (0.32 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 114 15.51 +/- 0.82 0.003% * 0.0469% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA LEU 115 21.92 +/- 0.59 0.000% * 0.0308% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 114 25.80 +/- 0.65 0.000% * 0.0670% (0.98 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 114 31.24 +/- 0.75 0.000% * 0.0682% (1.00 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA LEU 115 27.80 +/- 0.77 0.000% * 0.0314% (0.46 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 114 33.52 +/- 0.50 0.000% * 0.0333% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA LEU 115 29.67 +/- 0.44 0.000% * 0.0153% (0.22 1.00 0.02 0.02) = 0.000% QB MET 11 - HA LEU 115 28.78 +/- 2.29 0.000% * 0.0107% (0.16 1.00 0.02 0.02) = 0.000% QB MET 11 - HA GLU- 114 32.56 +/- 2.32 0.000% * 0.0233% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1451 (4.14, 2.00, 29.90 ppm): 8 chemical-shift based assignments, quality = 0.96, support = 3.03, residual support = 37.6: * O T HA GLU- 114 - QB GLU- 114 2.23 +/- 0.11 97.640% * 59.0968% (0.97 10.00 3.00 37.89) = 98.374% kept T HA LEU 115 - QB GLU- 114 4.37 +/- 0.34 2.350% * 40.5940% (0.66 10.00 4.86 16.89) = 1.626% kept T HA ARG+ 54 - QB GLU- 114 14.36 +/- 0.52 0.002% * 0.1035% (0.17 10.00 0.02 0.02) = 0.000% HA CYS 53 - QB GLU- 114 11.15 +/- 0.59 0.008% * 0.0117% (0.19 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB GLU- 114 18.57 +/- 0.63 0.000% * 0.0570% (0.93 1.00 0.02 0.02) = 0.000% HA ALA 34 - QB GLU- 114 21.74 +/- 0.59 0.000% * 0.0494% (0.81 1.00 0.02 0.02) = 0.000% HA ASN 28 - QB GLU- 114 22.17 +/- 0.75 0.000% * 0.0382% (0.62 1.00 0.02 0.02) = 0.000% HA THR 26 - QB GLU- 114 25.33 +/- 0.57 0.000% * 0.0494% (0.81 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 1452 (2.00, 2.00, 29.90 ppm): 1 diagonal assignment: * QB GLU- 114 - QB GLU- 114 (0.93) kept Peak 1453 (2.31, 2.00, 29.90 ppm): 7 chemical-shift based assignments, quality = 0.963, support = 3.57, residual support = 37.9: * O T QG GLU- 114 - QB GLU- 114 2.12 +/- 0.03 99.991% * 99.1187% (0.96 10.00 3.57 37.89) = 100.000% kept HG2 MET 92 - QB GLU- 114 11.12 +/- 1.12 0.006% * 0.0991% (0.96 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - QB GLU- 114 12.29 +/- 0.86 0.003% * 0.0682% (0.66 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - QB GLU- 114 21.56 +/- 0.77 0.000% * 0.0974% (0.95 1.00 0.02 0.02) = 0.000% T HG3 GLU- 25 - QB GLU- 114 28.70 +/- 0.68 0.000% * 0.4835% (0.47 10.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB GLU- 114 27.64 +/- 0.80 0.000% * 0.0991% (0.96 1.00 0.02 0.02) = 0.000% QB MET 11 - QB GLU- 114 29.21 +/- 2.00 0.000% * 0.0339% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 1454 (4.14, 2.31, 37.32 ppm): 8 chemical-shift based assignments, quality = 0.877, support = 3.82, residual support = 29.8: * O T HA GLU- 114 - QG GLU- 114 3.10 +/- 0.33 52.254% * 59.1519% (1.00 10.00 3.51 37.89) = 61.472% kept T HA LEU 115 - QG GLU- 114 3.61 +/- 1.13 47.677% * 40.6319% (0.69 10.00 4.31 16.89) = 38.528% kept HA CYS 53 - QG GLU- 114 9.98 +/- 1.12 0.056% * 0.0117% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QG GLU- 114 13.19 +/- 1.13 0.010% * 0.0104% (0.17 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG GLU- 114 18.48 +/- 0.84 0.001% * 0.0571% (0.96 1.00 0.02 0.02) = 0.000% HA ALA 34 - QG GLU- 114 21.32 +/- 0.98 0.000% * 0.0494% (0.83 1.00 0.02 0.02) = 0.000% HA ASN 28 - QG GLU- 114 21.61 +/- 1.04 0.000% * 0.0383% (0.65 1.00 0.02 0.02) = 0.000% HA THR 26 - QG GLU- 114 24.57 +/- 1.06 0.000% * 0.0494% (0.83 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.03 A, kept. Peak 1455 (2.00, 2.31, 37.32 ppm): 11 chemical-shift based assignments, quality = 0.954, support = 3.52, residual support = 37.1: * O T QB GLU- 114 - QG GLU- 114 2.12 +/- 0.03 70.309% * 89.2994% (0.96 10.00 3.57 37.89) = 97.755% kept HB2 LYS+ 111 - QG GLU- 114 2.79 +/- 0.61 23.351% * 4.9610% (0.72 1.00 1.48 4.94) = 1.804% kept HB2 LEU 115 - QG GLU- 114 3.69 +/- 1.12 6.336% * 4.4793% (0.20 1.00 4.89 16.89) = 0.442% HG3 PRO 58 - QG GLU- 114 11.43 +/- 1.02 0.004% * 0.0206% (0.22 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLU- 114 26.58 +/- 1.06 0.000% * 0.8753% (0.94 10.00 0.02 0.02) = 0.000% HB ILE 19 - QG GLU- 114 18.99 +/- 1.29 0.000% * 0.0854% (0.92 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLU- 114 19.59 +/- 1.56 0.000% * 0.0803% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QG GLU- 114 19.90 +/- 1.35 0.000% * 0.0741% (0.80 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG GLU- 114 20.80 +/- 1.33 0.000% * 0.0741% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG GLU- 114 20.24 +/- 1.19 0.000% * 0.0380% (0.41 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLU- 114 21.99 +/- 1.26 0.000% * 0.0125% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1456 (2.31, 2.31, 37.32 ppm): 1 diagonal assignment: * QG GLU- 114 - QG GLU- 114 (1.00) kept Peak 1457 (4.12, 4.12, 59.41 ppm): 3 diagonal assignments: * HA LEU 115 - HA LEU 115 (0.70) kept HA ARG+ 54 - HA ARG+ 54 (0.43) kept HA GLU- 114 - HA GLU- 114 (0.08) kept Peak 1458 (1.98, 4.12, 59.41 ppm): 24 chemical-shift based assignments, quality = 0.665, support = 5.58, residual support = 189.8: * O T HB2 LEU 115 - HA LEU 115 2.69 +/- 0.05 20.128% * 87.6530% (0.84 10.00 6.27 229.83) = 77.571% kept O T QB GLU- 114 - HA GLU- 114 2.23 +/- 0.11 61.596% * 7.4021% (0.07 10.00 3.00 37.89) = 20.046% kept O HB3 ARG+ 54 - HA ARG+ 54 2.85 +/- 0.26 16.516% * 3.2542% (0.13 1.00 4.76 164.33) = 2.363% kept T QB GLU- 114 - HA LEU 115 4.37 +/- 0.34 1.358% * 0.2705% (0.26 10.00 0.02 16.89) = 0.016% T HB2 LEU 115 - HA GLU- 114 5.64 +/- 0.18 0.243% * 0.2398% (0.23 10.00 0.02 16.89) = 0.003% HG3 PRO 58 - HA ARG+ 54 6.33 +/- 0.54 0.139% * 0.0490% (0.47 1.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HA ARG+ 54 11.45 +/- 0.37 0.003% * 0.4914% (0.47 10.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA LEU 115 10.55 +/- 0.68 0.006% * 0.0875% (0.83 1.00 0.02 0.02) = 0.000% T QB GLU- 114 - HA ARG+ 54 14.36 +/- 0.52 0.001% * 0.1517% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA LEU 115 13.42 +/- 0.50 0.001% * 0.0702% (0.67 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA ARG+ 54 13.46 +/- 0.91 0.001% * 0.0259% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 115 15.10 +/- 1.33 0.001% * 0.0461% (0.44 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 13.91 +/- 0.70 0.001% * 0.0239% (0.23 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 115 14.10 +/- 0.56 0.001% * 0.0244% (0.23 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 18.13 +/- 1.33 0.000% * 0.0393% (0.37 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA ARG+ 54 18.47 +/- 0.83 0.000% * 0.0394% (0.37 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 18.13 +/- 0.40 0.000% * 0.0329% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA GLU- 114 17.32 +/- 0.60 0.000% * 0.0192% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA ARG+ 54 18.10 +/- 0.78 0.000% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 114 16.91 +/- 0.62 0.000% * 0.0067% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA GLU- 114 19.86 +/- 1.34 0.000% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ARG+ 54 22.58 +/- 1.03 0.000% * 0.0220% (0.21 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 21.50 +/- 1.66 0.000% * 0.0108% (0.10 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 22.72 +/- 0.40 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.72 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 = 0.308, support = 6.23, residual support = 229.8: O T HB3 LEU 115 - HA LEU 115 2.23 +/- 0.02 95.189% * 25.2077% (0.26 10.00 6.24 229.83) = 89.275% kept * O T HG LEU 115 - HA LEU 115 3.82 +/- 0.26 4.068% * 70.8443% (0.72 10.00 6.15 229.83) = 10.722% kept T HG LEU 115 - HA GLU- 114 6.27 +/- 0.71 0.244% * 0.1938% (0.20 10.00 0.02 16.89) = 0.002% T HB3 LEU 115 - HA GLU- 114 6.51 +/- 0.05 0.152% * 0.0690% (0.07 10.00 0.02 16.89) = 0.000% QB ALA 120 - HA LEU 115 7.23 +/- 0.18 0.081% * 0.0708% (0.72 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA ARG+ 54 11.53 +/- 0.96 0.006% * 0.3972% (0.41 10.00 0.02 0.02) = 0.000% QB ALA 120 - HA GLU- 114 7.11 +/- 0.32 0.094% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LEU 115 7.90 +/- 0.61 0.052% * 0.0182% (0.19 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ARG+ 54 11.26 +/- 0.45 0.006% * 0.1413% (0.14 10.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA LEU 115 15.37 +/- 0.42 0.001% * 0.8095% (0.83 10.00 0.02 0.02) = 0.000% T HG LEU 67 - HA LEU 115 14.24 +/- 1.62 0.002% * 0.3358% (0.34 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 114 7.78 +/- 1.51 0.094% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HA LEU 115 13.73 +/- 0.35 0.002% * 0.2521% (0.26 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ARG+ 54 12.60 +/- 0.83 0.003% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 114 18.22 +/- 0.34 0.000% * 0.2215% (0.23 10.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA LEU 115 19.11 +/- 0.24 0.000% * 0.2786% (0.28 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 115 15.03 +/- 0.75 0.001% * 0.0495% (0.51 1.00 0.02 0.02) = 0.000% T HG LEU 67 - HA ARG+ 54 19.68 +/- 1.16 0.000% * 0.1883% (0.19 10.00 0.02 0.02) = 0.000% T HG LEU 40 - HA GLU- 114 16.76 +/- 0.41 0.001% * 0.0690% (0.07 10.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA ARG+ 54 23.77 +/- 0.81 0.000% * 0.4539% (0.46 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 115 15.07 +/- 0.62 0.001% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA ARG+ 54 16.67 +/- 0.45 0.001% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ARG+ 54 14.00 +/- 0.96 0.002% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HA ARG+ 54 22.03 +/- 0.97 0.000% * 0.1413% (0.14 10.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA GLU- 114 22.74 +/- 0.28 0.000% * 0.0762% (0.08 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ARG+ 54 17.62 +/- 0.62 0.000% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA GLU- 114 17.83 +/- 2.00 0.000% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 114 19.70 +/- 0.70 0.000% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ARG+ 54 20.73 +/- 0.40 0.000% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 114 19.38 +/- 0.70 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.98 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 = 0.822, support = 6.23, residual support = 225.2: * T QD1 LEU 115 - HA LEU 115 3.87 +/- 0.34 91.214% * 78.0672% (0.84 10.00 6.27 229.83) = 97.821% kept T QD1 LEU 115 - HA GLU- 114 6.07 +/- 0.82 7.401% * 21.3596% (0.23 10.00 4.33 16.89) = 2.172% kept T QD1 LEU 115 - HA ARG+ 54 8.60 +/- 0.95 1.233% * 0.4377% (0.47 10.00 0.02 0.02) = 0.007% QG1 VAL 75 - HA LEU 115 13.72 +/- 1.13 0.061% * 0.0738% (0.79 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HA ARG+ 54 13.05 +/- 0.71 0.074% * 0.0414% (0.44 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HA GLU- 114 16.94 +/- 1.13 0.016% * 0.0202% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.21 A, kept. Peak 1461 (0.59, 4.12, 59.41 ppm): 21 chemical-shift based assignments, quality = 0.806, support = 7.52, residual support = 229.8: * T QD2 LEU 115 - HA LEU 115 3.18 +/- 0.33 89.292% * 98.3778% (0.81 10.00 7.52 229.83) = 99.984% kept T QD2 LEU 115 - HA GLU- 114 6.08 +/- 0.35 2.542% * 0.2692% (0.22 10.00 0.02 16.89) = 0.008% QD1 LEU 63 - HA LEU 115 5.35 +/- 0.60 5.530% * 0.0964% (0.79 1.00 0.02 0.02) = 0.006% T QD2 LEU 115 - HA ARG+ 54 9.42 +/- 0.57 0.185% * 0.5516% (0.45 10.00 0.02 0.02) = 0.001% QD2 LEU 63 - HA LEU 115 6.58 +/- 0.84 1.937% * 0.0383% (0.31 1.00 0.02 0.02) = 0.001% QD1 LEU 63 - HA GLU- 114 9.02 +/- 0.53 0.198% * 0.0264% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA LEU 115 11.56 +/- 0.44 0.046% * 0.0779% (0.64 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA ARG+ 54 11.45 +/- 0.60 0.051% * 0.0541% (0.44 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA GLU- 114 9.71 +/- 0.77 0.137% * 0.0105% (0.09 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA LEU 115 14.72 +/- 0.55 0.010% * 0.0964% (0.79 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA GLU- 114 12.77 +/- 0.42 0.024% * 0.0213% (0.17 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA ARG+ 54 13.19 +/- 0.67 0.021% * 0.0215% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 115 17.65 +/- 0.70 0.004% * 0.0964% (0.79 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA ARG+ 54 16.44 +/- 1.04 0.006% * 0.0541% (0.44 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA ARG+ 54 16.87 +/- 0.68 0.005% * 0.0541% (0.44 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 115 17.86 +/- 0.37 0.003% * 0.0315% (0.26 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLU- 114 18.12 +/- 0.59 0.003% * 0.0264% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA ARG+ 54 20.79 +/- 0.63 0.001% * 0.0437% (0.36 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA ARG+ 54 18.58 +/- 0.70 0.003% * 0.0176% (0.14 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLU- 114 20.84 +/- 0.67 0.001% * 0.0264% (0.22 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLU- 114 20.59 +/- 0.43 0.001% * 0.0086% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 3 structures by 0.23 A, kept. Peak 1462 (4.12, 1.98, 42.01 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 6.27, residual support = 229.8: * O T HA LEU 115 - HB2 LEU 115 2.69 +/- 0.05 98.795% * 98.0930% (0.84 10.00 6.27 229.83) = 99.995% kept T HA GLU- 114 - HB2 LEU 115 5.64 +/- 0.18 1.185% * 0.4006% (0.34 10.00 0.02 16.89) = 0.005% T HA ARG+ 54 - HB2 LEU 115 11.45 +/- 0.37 0.017% * 1.0841% (0.92 10.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 LEU 115 17.78 +/- 0.63 0.001% * 0.0981% (0.84 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 LEU 115 20.55 +/- 0.62 0.001% * 0.0483% (0.41 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 LEU 115 21.26 +/- 0.84 0.000% * 0.0572% (0.49 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 LEU 115 23.61 +/- 0.74 0.000% * 0.1019% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 LEU 115 22.90 +/- 0.63 0.000% * 0.0807% (0.69 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 LEU 115 28.86 +/- 0.61 0.000% * 0.0362% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.446, support = 5.98, residual support = 229.8: O T HB3 LEU 115 - HB2 LEU 115 1.75 +/- 0.00 89.615% * 25.8976% (0.31 10.00 5.98 229.83) = 75.451% kept * O T HG LEU 115 - HB2 LEU 115 2.54 +/- 0.17 10.375% * 72.7830% (0.87 10.00 5.98 229.83) = 24.549% kept QB ALA 120 - HB2 LEU 115 8.55 +/- 0.35 0.007% * 0.0728% (0.87 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HB2 LEU 115 17.67 +/- 0.62 0.000% * 0.8316% (0.99 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 115 10.32 +/- 0.74 0.002% * 0.0187% (0.22 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 115 15.96 +/- 0.63 0.000% * 0.2590% (0.31 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 115 15.21 +/- 0.64 0.000% * 0.0509% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 67 - HB2 LEU 115 15.75 +/- 1.49 0.000% * 0.0345% (0.41 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 115 15.20 +/- 0.81 0.000% * 0.0233% (0.28 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 115 19.62 +/- 0.33 0.000% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1465 (0.43, 1.98, 42.01 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 229.8: * O T QD1 LEU 115 - HB2 LEU 115 2.33 +/- 0.27 99.997% * 99.9055% (1.00 10.00 6.00 229.83) = 100.000% kept QG1 VAL 75 - HB2 LEU 115 13.96 +/- 1.03 0.003% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1466 (0.59, 1.98, 42.01 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 229.8: * O T QD2 LEU 115 - HB2 LEU 115 3.04 +/- 0.37 98.352% * 99.5578% (0.97 10.00 7.24 229.83) = 99.999% kept QD1 LEU 63 - HB2 LEU 115 6.54 +/- 0.78 1.221% * 0.0976% (0.95 1.00 0.02 0.02) = 0.001% QD2 LEU 63 - HB2 LEU 115 7.96 +/- 1.01 0.402% * 0.0387% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 LEU 115 13.73 +/- 0.53 0.013% * 0.0788% (0.76 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 LEU 115 15.79 +/- 0.67 0.006% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 115 17.98 +/- 0.75 0.003% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 115 18.48 +/- 0.38 0.002% * 0.0318% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1467 (4.12, 1.48, 26.92 ppm): 18 chemical-shift based assignments, quality = 0.715, support = 6.09, residual support = 225.0: * O T HA LEU 115 - HG LEU 115 3.82 +/- 0.26 92.820% * 69.7478% (0.72 10.00 6.15 229.83) = 97.738% kept T HA GLU- 114 - HG LEU 115 6.27 +/- 0.71 5.254% * 28.4836% (0.30 10.00 3.75 16.89) = 2.259% kept T HA ARG+ 54 - HG LEU 115 11.53 +/- 0.96 0.192% * 0.7708% (0.80 10.00 0.02 0.02) = 0.002% HA ALA 34 - HG LEU 40 8.80 +/- 0.73 0.724% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HG LEU 40 13.73 +/- 0.35 0.046% * 0.2369% (0.25 10.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 40 8.94 +/- 0.85 0.723% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 40 12.05 +/- 1.20 0.126% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% T HA GLU- 114 - HG LEU 40 16.76 +/- 0.41 0.014% * 0.0967% (0.10 10.00 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 115 16.91 +/- 0.87 0.014% * 0.0697% (0.72 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 40 14.94 +/- 1.04 0.031% * 0.0246% (0.26 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG LEU 40 22.03 +/- 0.97 0.003% * 0.2618% (0.27 10.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 40 14.05 +/- 0.37 0.041% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 34 - HG LEU 115 23.50 +/- 0.74 0.002% * 0.0574% (0.60 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 115 22.31 +/- 0.96 0.003% * 0.0406% (0.42 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 115 24.87 +/- 1.00 0.001% * 0.0724% (0.75 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 115 22.31 +/- 1.02 0.003% * 0.0343% (0.36 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 40 22.22 +/- 1.04 0.003% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 115 29.56 +/- 0.73 0.000% * 0.0258% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.09 A, kept. Peak 1468 (1.98, 1.48, 26.92 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 5.98, residual support = 229.8: * O T HB2 LEU 115 - HG LEU 115 2.54 +/- 0.17 98.158% * 98.2266% (0.87 10.00 5.98 229.83) = 99.999% kept T HB2 LEU 67 - HG LEU 40 7.64 +/- 1.10 0.223% * 0.2671% (0.24 10.00 0.02 0.02) = 0.001% QB GLU- 114 - HG LEU 115 6.03 +/- 0.68 1.402% * 0.0303% (0.27 1.00 0.02 16.89) = 0.000% HG3 PRO 58 - HG LEU 115 7.86 +/- 1.10 0.152% * 0.0980% (0.87 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HG LEU 115 14.48 +/- 0.79 0.003% * 0.7865% (0.69 10.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HG LEU 40 15.96 +/- 0.63 0.002% * 0.3336% (0.29 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 40 11.61 +/- 2.05 0.022% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 115 11.91 +/- 0.85 0.010% * 0.0273% (0.24 1.00 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 40 13.04 +/- 2.19 0.009% * 0.0176% (0.16 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 40 11.95 +/- 1.38 0.012% * 0.0125% (0.11 1.00 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 115 15.51 +/- 1.11 0.002% * 0.0517% (0.46 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 115 18.66 +/- 1.18 0.001% * 0.0440% (0.39 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 40 15.11 +/- 0.56 0.002% * 0.0103% (0.09 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 115 19.46 +/- 0.81 0.001% * 0.0369% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 40 19.41 +/- 0.70 0.001% * 0.0333% (0.29 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 40 23.96 +/- 0.85 0.000% * 0.0093% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.02 A, kept. Peak 1469 (1.48, 1.48, 26.92 ppm): 2 diagonal assignments: * HG LEU 115 - HG LEU 115 (0.75) kept HG LEU 40 - HG LEU 40 (0.09) kept Peak 1470 (0.43, 1.48, 26.92 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.89, residual support = 229.8: * O T QD1 LEU 115 - HG LEU 115 2.11 +/- 0.01 99.996% * 99.5358% (0.87 10.00 5.89 229.83) = 100.000% kept T QD1 LEU 115 - HG LEU 40 13.95 +/- 0.90 0.001% * 0.3381% (0.29 10.00 0.02 0.02) = 0.000% QG1 VAL 75 - HG LEU 115 15.16 +/- 1.18 0.001% * 0.0942% (0.82 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HG LEU 40 13.54 +/- 1.45 0.002% * 0.0320% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.38 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 = 7.08, residual support = 229.8: * O T QD2 LEU 115 - HG LEU 115 2.10 +/- 0.01 94.822% * 99.0740% (0.84 10.00 7.08 229.83) = 99.998% kept QD1 LEU 104 - HG LEU 40 4.66 +/- 1.28 4.750% * 0.0266% (0.23 1.00 0.02 0.02) = 0.001% QD1 LEU 63 - HG LEU 115 6.59 +/- 0.87 0.142% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG LEU 115 7.62 +/- 1.01 0.057% * 0.0385% (0.33 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HG LEU 40 7.38 +/- 0.71 0.066% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG LEU 40 7.00 +/- 1.09 0.129% * 0.0131% (0.11 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 40 8.48 +/- 0.95 0.029% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% T QD2 LEU 115 - HG LEU 40 12.46 +/- 0.60 0.002% * 0.3365% (0.28 10.00 0.02 0.02) = 0.000% QD1 LEU 104 - HG LEU 115 14.16 +/- 0.43 0.001% * 0.0785% (0.66 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 115 16.59 +/- 0.75 0.000% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 40 15.64 +/- 1.37 0.001% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 115 19.15 +/- 1.05 0.000% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 40 15.37 +/- 1.11 0.001% * 0.0108% (0.09 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 115 19.82 +/- 0.70 0.000% * 0.0317% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1472 (4.12, 0.43, 25.13 ppm): 9 chemical-shift based assignments, quality = 0.819, support = 6.21, residual support = 223.0: * T HA LEU 115 - QD1 LEU 115 3.87 +/- 0.34 91.296% * 70.2377% (0.84 10.00 6.27 229.83) = 96.779% kept T HA GLU- 114 - QD1 LEU 115 6.07 +/- 0.82 7.407% * 28.6837% (0.34 10.00 4.33 16.89) = 3.206% kept T HA ARG+ 54 - QD1 LEU 115 8.60 +/- 0.95 1.234% * 0.7762% (0.92 10.00 0.02 0.02) = 0.014% HA ALA 124 - QD1 LEU 115 14.70 +/- 0.85 0.032% * 0.0702% (0.84 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD1 LEU 115 18.15 +/- 1.16 0.011% * 0.0346% (0.41 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD1 LEU 115 20.56 +/- 1.13 0.005% * 0.0729% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 34 - QD1 LEU 115 19.64 +/- 0.93 0.006% * 0.0578% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QD1 LEU 115 18.90 +/- 0.94 0.008% * 0.0409% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD1 LEU 115 24.76 +/- 0.90 0.002% * 0.0260% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.46 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 = 229.8: * O T HB2 LEU 115 - QD1 LEU 115 2.33 +/- 0.27 98.172% * 99.6279% (1.00 10.00 6.00 229.83) = 99.999% kept HG3 PRO 58 - QD1 LEU 115 5.65 +/- 0.92 0.777% * 0.0994% (1.00 1.00 0.02 0.02) = 0.001% QB GLU- 114 - QD1 LEU 115 5.55 +/- 0.60 0.995% * 0.0307% (0.31 1.00 0.02 16.89) = 0.000% HB3 ARG+ 54 - QD1 LEU 115 8.96 +/- 1.07 0.034% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - QD1 LEU 115 12.07 +/- 0.80 0.011% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 18 - QD1 LEU 115 12.39 +/- 0.85 0.007% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 LEU 115 15.64 +/- 0.99 0.002% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD1 LEU 115 15.85 +/- 0.96 0.002% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.812, support = 5.9, residual support = 229.8: * O T HG LEU 115 - QD1 LEU 115 2.11 +/- 0.01 76.243% * 72.7830% (0.87 10.00 5.89 229.83) = 90.055% kept O T HB3 LEU 115 - QD1 LEU 115 2.65 +/- 0.34 23.663% * 25.8976% (0.31 10.00 5.98 229.83) = 9.945% kept QB ALA 120 - QD1 LEU 115 7.13 +/- 0.82 0.074% * 0.0728% (0.87 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - QD1 LEU 115 15.29 +/- 0.82 0.001% * 0.8316% (0.99 10.00 0.02 0.02) = 0.000% T HG LEU 40 - QD1 LEU 115 13.95 +/- 0.90 0.001% * 0.2590% (0.31 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 115 9.61 +/- 0.80 0.010% * 0.0187% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 115 12.65 +/- 1.01 0.002% * 0.0509% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 115 11.52 +/- 0.99 0.003% * 0.0233% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD1 LEU 115 12.75 +/- 1.28 0.002% * 0.0345% (0.41 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 115 16.64 +/- 0.87 0.000% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 229.8: * O T QD2 LEU 115 - QD1 LEU 115 2.03 +/- 0.05 99.152% * 99.5578% (0.97 10.00 7.24 229.83) = 99.999% kept QD1 LEU 63 - QD1 LEU 115 5.51 +/- 0.89 0.685% * 0.0976% (0.95 1.00 0.02 0.02) = 0.001% QD2 LEU 63 - QD1 LEU 115 6.52 +/- 0.98 0.158% * 0.0387% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - QD1 LEU 115 12.29 +/- 0.66 0.002% * 0.0788% (0.76 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - QD1 LEU 115 13.69 +/- 0.95 0.001% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 LEU 115 15.59 +/- 1.11 0.001% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 LEU 115 16.29 +/- 0.82 0.000% * 0.0318% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1477 (4.12, 0.59, 23.43 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 7.52, residual support = 229.8: * T HA LEU 115 - QD2 LEU 115 3.18 +/- 0.33 96.812% * 98.0930% (0.81 10.00 7.52 229.83) = 99.985% kept T HA GLU- 114 - QD2 LEU 115 6.08 +/- 0.35 2.931% * 0.4006% (0.33 10.00 0.02 16.89) = 0.012% T HA ARG+ 54 - QD2 LEU 115 9.42 +/- 0.57 0.225% * 1.0841% (0.89 10.00 0.02 0.02) = 0.003% HA ALA 124 - QD2 LEU 115 13.03 +/- 1.08 0.021% * 0.0981% (0.81 1.00 0.02 0.02) = 0.000% HA ALA 34 - QD2 LEU 115 18.37 +/- 0.60 0.003% * 0.0807% (0.66 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QD2 LEU 115 17.84 +/- 0.86 0.003% * 0.0572% (0.47 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD2 LEU 115 19.90 +/- 0.59 0.002% * 0.1019% (0.84 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD2 LEU 115 18.52 +/- 0.53 0.003% * 0.0483% (0.40 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD2 LEU 115 23.50 +/- 0.61 0.001% * 0.0362% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 3 structures by 0.24 A, kept. Peak 1478 (1.98, 0.59, 23.43 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 229.8: * O T HB2 LEU 115 - QD2 LEU 115 3.04 +/- 0.37 95.204% * 99.6279% (0.97 10.00 7.24 229.83) = 99.996% kept HG3 PRO 58 - QD2 LEU 115 5.88 +/- 0.72 2.638% * 0.0994% (0.96 1.00 0.02 0.02) = 0.003% QB GLU- 114 - QD2 LEU 115 5.89 +/- 0.50 1.929% * 0.0307% (0.30 1.00 0.02 16.89) = 0.001% HB2 LEU 67 - QD2 LEU 115 10.52 +/- 0.88 0.080% * 0.0798% (0.77 1.00 0.02 0.02) = 0.000% HB VAL 18 - QD2 LEU 115 11.55 +/- 1.16 0.047% * 0.0524% (0.51 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 115 10.08 +/- 0.43 0.079% * 0.0277% (0.27 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD2 LEU 115 14.02 +/- 1.32 0.015% * 0.0447% (0.43 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD2 LEU 115 14.95 +/- 0.60 0.008% * 0.0374% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.92 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 = 0.756, support = 7.1, residual support = 229.8: * O T HG LEU 115 - QD2 LEU 115 2.10 +/- 0.01 66.607% * 72.7830% (0.84 10.00 7.08 229.83) = 84.934% kept O T HB3 LEU 115 - QD2 LEU 115 2.40 +/- 0.27 33.205% * 25.8976% (0.30 10.00 7.17 229.83) = 15.066% kept QB ALA 120 - QD2 LEU 115 5.94 +/- 0.68 0.155% * 0.0728% (0.84 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - QD2 LEU 115 13.78 +/- 0.77 0.001% * 0.8316% (0.96 10.00 0.02 0.02) = 0.000% T HG LEU 40 - QD2 LEU 115 12.46 +/- 0.60 0.002% * 0.2590% (0.30 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 115 8.30 +/- 0.78 0.020% * 0.0187% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD2 LEU 115 11.14 +/- 1.39 0.004% * 0.0345% (0.40 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 115 10.45 +/- 0.97 0.005% * 0.0233% (0.27 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 115 12.20 +/- 0.72 0.002% * 0.0509% (0.59 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 115 16.21 +/- 0.33 0.000% * 0.0286% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.69 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 = 229.8: * O T QD1 LEU 115 - QD2 LEU 115 2.03 +/- 0.05 99.998% * 99.9055% (0.97 10.00 7.24 229.83) = 100.000% kept QG1 VAL 75 - QD2 LEU 115 12.23 +/- 0.93 0.002% * 0.0945% (0.91 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 1481 (0.59, 0.59, 23.43 ppm): 1 diagonal assignment: * QD2 LEU 115 - QD2 LEU 115 (0.93) kept Peak 1482 (4.01, 4.01, 60.31 ppm): 1 diagonal assignment: * HA GLN 116 - HA GLN 116 (1.00) kept Peak 1483 (2.37, 4.01, 60.31 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 113.6: * O T HB2 GLN 116 - HA GLN 116 2.88 +/- 0.06 99.807% * 98.6426% (1.00 10.00 5.31 113.56) = 100.000% kept HB2 PRO 58 - HA GLN 116 8.65 +/- 0.86 0.170% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLN 116 11.74 +/- 0.30 0.022% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLN 116 21.72 +/- 0.46 0.001% * 0.9669% (0.98 10.00 0.02 0.02) = 0.000% T QG GLN 32 - HA GLN 116 26.00 +/- 0.61 0.000% * 0.1952% (0.20 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 116 24.34 +/- 0.70 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.08 A, kept. Peak 1484 (2.54, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.93, residual support = 113.6: * O T HG2 GLN 116 - HA GLN 116 2.10 +/- 0.36 99.961% * 99.8732% (1.00 10.00 4.93 113.56) = 100.000% kept HB3 PHE 95 - HA GLN 116 9.14 +/- 0.27 0.039% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HA GLN 116 31.75 +/- 0.49 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.03 A, kept. Peak 1485 (4.01, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 113.6: * O T HA GLN 116 - HB2 GLN 116 2.88 +/- 0.06 99.996% * 98.1197% (1.00 10.00 5.31 113.56) = 100.000% kept HA VAL 70 - HB2 GLN 116 19.70 +/- 0.46 0.001% * 0.0981% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 GLN 116 18.89 +/- 0.41 0.001% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 GLN 116 29.59 +/- 0.49 0.000% * 0.8511% (0.87 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 GLN 116 30.82 +/- 0.46 0.000% * 0.7125% (0.73 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 GLN 116 20.60 +/- 0.60 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 GLN 116 23.32 +/- 0.30 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 GLN 116 27.07 +/- 0.76 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 GLN 116 29.83 +/- 0.40 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.09 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 = 5.5, residual support = 113.6: * O T HG2 GLN 116 - HB2 GLN 116 2.78 +/- 0.04 99.972% * 99.8732% (1.00 10.00 5.50 113.56) = 100.000% kept HB3 PHE 95 - HB2 GLN 116 10.86 +/- 0.28 0.028% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 GLN 116 33.70 +/- 0.52 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.28 A, kept. Peak 1488 (4.01, 2.54, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.93, residual support = 113.6: * O T HA GLN 116 - HG2 GLN 116 2.10 +/- 0.36 99.999% * 99.5202% (1.00 10.00 4.93 113.56) = 100.000% kept HA VAL 70 - HG2 GLN 116 18.03 +/- 0.71 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 GLN 116 17.15 +/- 0.95 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 GLN 116 18.40 +/- 0.92 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG2 GLN 116 25.55 +/- 0.87 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 GLN 116 28.24 +/- 0.66 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 GLN 116 23.01 +/- 0.50 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 GLN 116 29.76 +/- 0.62 0.000% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLN 116 29.87 +/- 0.50 0.000% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.01 A, kept. Peak 1489 (2.37, 2.54, 34.75 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.5, residual support = 113.6: * O T HB2 GLN 116 - HG2 GLN 116 2.78 +/- 0.04 99.674% * 99.6852% (1.00 10.00 5.50 113.56) = 100.000% kept HB2 PRO 58 - HG2 GLN 116 7.82 +/- 1.42 0.318% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 GLN 116 13.56 +/- 0.31 0.007% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 GLN 116 23.46 +/- 0.48 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLN 116 25.05 +/- 0.80 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLN 116 27.24 +/- 0.62 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.29 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 = 1.89, residual support = 17.7: * O T QB SER 117 - HA SER 117 2.38 +/- 0.08 99.202% * 97.9520% (1.00 10.00 1.89 17.66) = 100.000% kept HA LYS+ 121 - HA SER 117 6.45 +/- 0.42 0.276% * 0.0866% (0.84 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 117 5.78 +/- 0.20 0.518% * 0.0426% (0.41 1.00 0.02 6.97) = 0.000% HA PHE 60 - HA SER 117 13.01 +/- 0.46 0.004% * 0.0629% (0.61 1.00 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 117 22.52 +/- 0.31 0.000% * 0.9299% (0.90 10.00 0.02 0.02) = 0.000% HB THR 94 - HA SER 117 17.14 +/- 0.30 0.001% * 0.0792% (0.76 1.00 0.02 0.02) = 0.000% T QB SER 48 - HA SER 117 25.09 +/- 0.31 0.000% * 0.6708% (0.65 10.00 0.02 0.02) = 0.000% T QB SER 85 - HA SER 117 24.20 +/- 0.48 0.000% * 0.1600% (0.15 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 117 22.42 +/- 0.90 0.000% * 0.0160% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.88 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 = 1.89, residual support = 17.7: * O T HA SER 117 - QB SER 117 2.38 +/- 0.08 99.935% * 99.0781% (1.00 10.00 1.89 17.66) = 100.000% kept T HA1 GLY 51 - QB SER 48 8.48 +/- 0.26 0.051% * 0.0421% (0.04 10.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 117 14.19 +/- 0.48 0.002% * 0.0594% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 14.17 +/- 0.36 0.002% * 0.0394% (0.38 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 19.10 +/- 0.45 0.000% * 0.1618% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 12.65 +/- 0.53 0.005% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 48 15.61 +/- 0.79 0.001% * 0.0218% (0.21 1.00 0.02 0.02) = 0.000% T HA SER 117 - QB SER 48 25.09 +/- 0.31 0.000% * 0.2728% (0.26 10.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 85 15.26 +/- 0.35 0.002% * 0.0130% (0.12 1.00 0.02 0.02) = 0.000% T HA SER 117 - QB SER 85 24.20 +/- 0.48 0.000% * 0.1618% (0.15 10.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 18.47 +/- 0.55 0.000% * 0.0250% (0.02 10.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 48 20.09 +/- 0.66 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 117 26.98 +/- 0.37 0.000% * 0.0840% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 18.65 +/- 0.59 0.000% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 85 24.63 +/- 0.30 0.000% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1494 (3.93, 3.93, 63.04 ppm): 3 diagonal assignments: * QB SER 117 - QB SER 117 (1.00) kept QB SER 48 - QB SER 48 (0.17) kept QB SER 85 - QB SER 85 (0.02) kept Peak 1497 (3.69, 3.69, 66.88 ppm): 1 diagonal assignment: * HA ILE 119 - HA ILE 119 (1.00) kept Peak 1498 (2.03, 3.69, 66.88 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.43, residual support = 248.8: * O T HB ILE 119 - HA ILE 119 2.92 +/- 0.04 99.929% * 99.2403% (0.87 10.00 6.43 248.82) = 100.000% kept HB2 LYS+ 111 - HA ILE 119 11.74 +/- 0.50 0.025% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA ILE 119 12.73 +/- 0.30 0.015% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ILE 119 14.08 +/- 1.07 0.009% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA ILE 119 13.80 +/- 0.60 0.009% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ILE 119 17.83 +/- 0.52 0.002% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ILE 119 18.47 +/- 0.54 0.002% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA ILE 119 16.61 +/- 1.08 0.003% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA ILE 119 16.54 +/- 0.54 0.003% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA ILE 119 17.91 +/- 0.60 0.002% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ILE 119 20.30 +/- 0.85 0.001% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ILE 119 27.73 +/- 0.41 0.000% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1499 (0.96, 3.69, 66.88 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.75, residual support = 248.8: * O T QG2 ILE 119 - HA ILE 119 2.80 +/- 0.09 97.879% * 99.7168% (1.00 10.00 6.75 248.82) = 100.000% kept QD1 LEU 67 - HA ILE 119 6.84 +/- 2.32 1.792% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA ILE 119 7.68 +/- 0.42 0.249% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA ILE 119 11.91 +/- 0.83 0.021% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA ILE 119 10.14 +/- 0.42 0.047% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 119 13.51 +/- 0.52 0.008% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 119 15.65 +/- 1.09 0.004% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.02 A, kept. Peak 1500 (2.26, 3.69, 66.88 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.52, residual support = 248.8: * O T HG12 ILE 119 - HA ILE 119 2.70 +/- 0.32 99.311% * 99.4466% (1.00 10.00 6.52 248.82) = 100.000% kept HB2 ASP- 105 - HA ILE 119 6.48 +/- 0.45 0.637% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA ILE 119 11.66 +/- 0.73 0.021% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ILE 119 11.24 +/- 0.43 0.024% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA ILE 119 16.59 +/- 1.17 0.003% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ILE 119 19.23 +/- 1.06 0.001% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ILE 119 18.95 +/- 0.38 0.001% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA ILE 119 19.85 +/- 1.22 0.001% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ILE 119 24.14 +/- 0.59 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ILE 119 21.18 +/- 0.55 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - HA ILE 119 25.48 +/- 2.39 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1501 (1.12, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.83, residual support = 248.8: * O T HG13 ILE 119 - HA ILE 119 2.33 +/- 0.16 98.336% * 99.6771% (1.00 10.00 5.83 248.82) = 100.000% kept QG1 VAL 107 - HA ILE 119 4.86 +/- 0.18 1.289% * 0.0154% (0.15 1.00 0.02 0.23) = 0.000% HG2 LYS+ 121 - HA ILE 119 7.14 +/- 0.46 0.144% * 0.0308% (0.31 1.00 0.02 1.13) = 0.000% QG2 VAL 107 - HA ILE 119 6.51 +/- 0.19 0.221% * 0.0154% (0.15 1.00 0.02 0.23) = 0.000% HD3 LYS+ 112 - HA ILE 119 11.46 +/- 1.33 0.009% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA ILE 119 16.58 +/- 0.52 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA ILE 119 19.65 +/- 0.80 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HA ILE 119 21.76 +/- 0.80 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1502 (1.02, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.83, residual support = 248.8: * T QD1 ILE 119 - HA ILE 119 3.50 +/- 0.55 99.191% * 99.2846% (0.97 10.00 5.83 248.82) = 99.999% kept HB2 LEU 104 - HA ILE 119 8.56 +/- 0.45 0.629% * 0.0747% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA ILE 119 10.48 +/- 0.20 0.171% * 0.0582% (0.57 1.00 0.02 0.02) = 0.000% T HB VAL 75 - HA ILE 119 17.10 +/- 0.69 0.009% * 0.5824% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.45 A, kept. Peak 1503 (3.69, 2.03, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.4, residual support = 244.6: * O T HA ILE 119 - HB ILE 119 2.92 +/- 0.04 97.905% * 50.8167% (0.87 10.00 6.43 248.82) = 97.990% kept T HA THR 118 - HB ILE 119 5.55 +/- 0.03 2.081% * 49.0416% (0.84 10.00 5.18 37.92) = 2.010% kept HA2 GLY 109 - HB ILE 119 13.30 +/- 0.32 0.011% * 0.0369% (0.63 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB ILE 119 19.97 +/- 0.46 0.001% * 0.0456% (0.78 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB ILE 119 22.58 +/- 0.52 0.000% * 0.0504% (0.86 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB ILE 119 19.36 +/- 0.40 0.001% * 0.0089% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1504 (2.03, 2.03, 38.31 ppm): 1 diagonal assignment: * HB ILE 119 - HB ILE 119 (0.75) kept Peak 1505 (0.96, 2.03, 38.31 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 6.31, residual support = 248.8: * O T QG2 ILE 119 - HB ILE 119 2.12 +/- 0.01 99.928% * 99.7168% (0.87 10.00 6.31 248.82) = 100.000% kept QD1 LEU 67 - HB ILE 119 8.54 +/- 2.11 0.056% * 0.0197% (0.17 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB ILE 119 13.56 +/- 0.84 0.002% * 0.0943% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HB ILE 119 10.06 +/- 0.43 0.009% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB ILE 119 11.80 +/- 0.41 0.003% * 0.0277% (0.24 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 119 15.27 +/- 0.49 0.001% * 0.0865% (0.75 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 119 16.17 +/- 1.05 0.001% * 0.0374% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.72 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 = 5.83, residual support = 248.8: * O T HG12 ILE 119 - HB ILE 119 2.41 +/- 0.06 99.909% * 99.4466% (0.87 10.00 5.83 248.82) = 100.000% kept HB2 ASP- 105 - HB ILE 119 8.04 +/- 0.36 0.078% * 0.0307% (0.27 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB ILE 119 12.08 +/- 0.44 0.007% * 0.0643% (0.56 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB ILE 119 13.24 +/- 0.71 0.004% * 0.0760% (0.66 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB ILE 119 18.00 +/- 0.48 0.001% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB ILE 119 19.53 +/- 1.25 0.000% * 0.0831% (0.72 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB ILE 119 18.25 +/- 0.97 0.001% * 0.0523% (0.46 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB ILE 119 21.12 +/- 1.23 0.000% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB ILE 119 26.09 +/- 0.66 0.000% * 0.0796% (0.69 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB ILE 119 21.55 +/- 0.61 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% QB MET 11 - HB ILE 119 27.05 +/- 2.33 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1507 (1.12, 2.03, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 5.44, residual support = 248.8: * O T HG13 ILE 119 - HB ILE 119 3.02 +/- 0.02 90.737% * 99.4020% (0.87 10.00 5.44 248.82) = 99.985% kept T QG1 VAL 107 - HB ILE 119 4.69 +/- 0.26 6.896% * 0.1534% (0.13 10.00 0.02 0.23) = 0.012% T QG2 VAL 107 - HB ILE 119 5.77 +/- 0.26 1.962% * 0.1534% (0.13 10.00 0.02 0.23) = 0.003% HD3 LYS+ 112 - HB ILE 119 8.73 +/- 1.42 0.236% * 0.0523% (0.46 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB ILE 119 8.66 +/- 0.19 0.166% * 0.0307% (0.27 1.00 0.02 1.13) = 0.000% QB ALA 20 - HB ILE 119 17.25 +/- 0.55 0.003% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB ILE 119 22.04 +/- 0.78 0.001% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HB ILE 119 22.92 +/- 0.81 0.000% * 0.0409% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1508 (1.02, 2.03, 38.31 ppm): 4 chemical-shift based assignments, quality = 0.837, support = 5.44, residual support = 248.8: * O T QD1 ILE 119 - HB ILE 119 2.37 +/- 0.11 99.978% * 99.2846% (0.84 10.00 5.44 248.82) = 100.000% kept T QG2 VAL 108 - HB ILE 119 10.71 +/- 0.26 0.012% * 0.5824% (0.49 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB ILE 119 11.17 +/- 0.39 0.009% * 0.0747% (0.63 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 119 18.13 +/- 0.72 0.001% * 0.0582% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.86 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 = 6.75, residual support = 248.8: * O T HA ILE 119 - QG2 ILE 119 2.80 +/- 0.09 98.754% * 99.6260% (1.00 10.00 6.75 248.82) = 99.999% kept HA THR 118 - QG2 ILE 119 5.86 +/- 0.11 1.231% * 0.0961% (0.97 1.00 0.02 37.92) = 0.001% HA2 GLY 109 - QG2 ILE 119 13.03 +/- 0.27 0.010% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 84 - QG2 ILE 119 17.92 +/- 0.37 0.001% * 0.0893% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 ILE 119 19.89 +/- 0.47 0.001% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 75 - QG2 ILE 119 16.73 +/- 0.43 0.002% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1510 (2.03, 0.96, 17.56 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.31, residual support = 248.8: * O T HB ILE 119 - QG2 ILE 119 2.12 +/- 0.01 99.976% * 99.2403% (0.87 10.00 6.31 248.82) = 100.000% kept HB2 LYS+ 111 - QG2 ILE 119 10.16 +/- 0.52 0.009% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 ILE 119 11.29 +/- 0.94 0.005% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 108 - QG2 ILE 119 12.54 +/- 0.26 0.002% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG2 ILE 119 12.25 +/- 0.51 0.003% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 ILE 119 14.15 +/- 0.69 0.001% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QG2 ILE 119 13.70 +/- 0.55 0.001% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG2 ILE 119 14.15 +/- 0.74 0.001% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 ILE 119 17.08 +/- 0.59 0.000% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 ILE 119 17.03 +/- 0.54 0.000% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 ILE 119 18.42 +/- 0.78 0.000% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 ILE 119 24.87 +/- 0.48 0.000% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 6.14, residual support = 248.8: * O T HG12 ILE 119 - QG2 ILE 119 3.16 +/- 0.21 99.389% * 99.4466% (1.00 10.00 6.14 248.82) = 100.000% kept HB2 ASP- 105 - QG2 ILE 119 8.00 +/- 0.33 0.423% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - QG2 ILE 119 10.60 +/- 0.64 0.081% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - QG2 ILE 119 10.60 +/- 0.38 0.076% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QG2 ILE 119 14.25 +/- 0.75 0.013% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QG2 ILE 119 16.65 +/- 0.38 0.005% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 119 16.79 +/- 0.92 0.005% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - QG2 ILE 119 17.58 +/- 0.88 0.004% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 ILE 119 21.80 +/- 0.65 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 ILE 119 18.68 +/- 0.57 0.002% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 119 21.50 +/- 1.99 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1513 (1.12, 0.96, 17.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 248.8: * O T HG13 ILE 119 - QG2 ILE 119 2.53 +/- 0.09 98.422% * 99.6771% (1.00 10.00 5.75 248.82) = 100.000% kept QG1 VAL 107 - QG2 ILE 119 5.58 +/- 0.19 0.892% * 0.0154% (0.15 1.00 0.02 0.23) = 0.000% HD3 LYS+ 112 - QG2 ILE 119 8.14 +/- 1.43 0.145% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 ILE 119 6.43 +/- 0.21 0.382% * 0.0154% (0.15 1.00 0.02 0.23) = 0.000% HG2 LYS+ 121 - QG2 ILE 119 7.44 +/- 0.22 0.155% * 0.0308% (0.31 1.00 0.02 1.13) = 0.000% QB ALA 20 - QG2 ILE 119 14.33 +/- 0.54 0.003% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 ILE 119 18.64 +/- 0.73 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 ILE 119 19.72 +/- 0.64 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1514 (1.02, 0.96, 17.56 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.75, residual support = 248.8: * T QD1 ILE 119 - QG2 ILE 119 2.03 +/- 0.39 99.973% * 99.8078% (0.97 10.00 5.75 248.82) = 100.000% kept HB2 LEU 104 - QG2 ILE 119 9.75 +/- 0.38 0.015% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 ILE 119 10.44 +/- 0.20 0.011% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - QG2 ILE 119 15.91 +/- 0.63 0.001% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 2 structures by 0.08 A, kept. Peak 1515 (3.69, 2.26, 30.83 ppm): 6 chemical-shift based assignments, quality = 0.992, support = 6.47, residual support = 246.9: * O T HA ILE 119 - HG12 ILE 119 2.70 +/- 0.32 99.200% * 50.8167% (1.00 10.00 6.52 248.82) = 99.241% kept T HA THR 118 - HG12 ILE 119 6.16 +/- 0.36 0.786% * 49.0416% (0.97 10.00 5.15 37.92) = 0.759% HA2 GLY 109 - HG12 ILE 119 12.67 +/- 0.51 0.011% * 0.0369% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 84 - HG12 ILE 119 17.94 +/- 0.65 0.001% * 0.0456% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HG12 ILE 119 21.22 +/- 0.52 0.001% * 0.0504% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 75 - HG12 ILE 119 17.08 +/- 0.48 0.002% * 0.0089% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1516 (2.03, 2.26, 30.83 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.83, residual support = 248.8: * O T HB ILE 119 - HG12 ILE 119 2.41 +/- 0.06 99.957% * 98.6651% (0.87 10.00 5.83 248.82) = 100.000% kept T HB2 ARG+ 54 - HG12 ILE 119 15.31 +/- 0.62 0.002% * 0.6440% (0.57 10.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG12 ILE 119 10.26 +/- 0.67 0.018% * 0.0554% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG12 ILE 119 11.65 +/- 0.69 0.009% * 0.0736% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG12 ILE 119 11.51 +/- 0.64 0.009% * 0.0316% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 119 14.87 +/- 0.68 0.002% * 0.0911% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG12 ILE 119 15.75 +/- 0.70 0.001% * 0.0468% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG12 ILE 119 18.42 +/- 0.64 0.001% * 0.0987% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG12 ILE 119 16.90 +/- 0.96 0.001% * 0.0468% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG12 ILE 119 19.61 +/- 0.76 0.000% * 0.1050% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG12 ILE 119 20.04 +/- 0.85 0.000% * 0.1137% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 119 27.14 +/- 0.66 0.000% * 0.0284% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1517 (0.96, 2.26, 30.83 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.14, residual support = 248.8: * O T QG2 ILE 119 - HG12 ILE 119 3.16 +/- 0.21 98.497% * 99.7168% (1.00 10.00 6.14 248.82) = 100.000% kept QD1 LEU 67 - HG12 ILE 119 7.62 +/- 1.87 1.136% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG12 ILE 119 8.97 +/- 0.61 0.226% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG12 ILE 119 12.33 +/- 1.02 0.041% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG12 ILE 119 10.92 +/- 0.68 0.069% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG12 ILE 119 13.78 +/- 0.57 0.016% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 119 14.00 +/- 1.06 0.016% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.29 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 = 5.38, residual support = 248.8: * O T HG13 ILE 119 - HG12 ILE 119 1.75 +/- 0.00 99.040% * 99.6771% (1.00 10.00 5.38 248.82) = 100.000% kept QG1 VAL 107 - HG12 ILE 119 4.16 +/- 0.55 0.745% * 0.0154% (0.15 1.00 0.02 0.23) = 0.000% QG2 VAL 107 - HG12 ILE 119 5.04 +/- 0.49 0.205% * 0.0154% (0.15 1.00 0.02 0.23) = 0.000% HD3 LYS+ 112 - HG12 ILE 119 9.48 +/- 1.37 0.006% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HG12 ILE 119 9.46 +/- 0.38 0.004% * 0.0308% (0.31 1.00 0.02 1.13) = 0.000% QB ALA 20 - HG12 ILE 119 15.46 +/- 0.51 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HG12 ILE 119 20.03 +/- 0.92 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HG12 ILE 119 21.03 +/- 0.86 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 1520 (1.02, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.38, residual support = 248.8: * O T QD1 ILE 119 - HG12 ILE 119 2.15 +/- 0.01 99.978% * 99.8078% (0.97 10.00 5.38 248.82) = 100.000% kept QG2 VAL 108 - HG12 ILE 119 9.66 +/- 0.47 0.013% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HG12 ILE 119 10.37 +/- 0.80 0.009% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 119 15.87 +/- 0.74 0.001% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1521 (3.69, 1.12, 30.83 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.83, residual support = 248.8: * O T HA ILE 119 - HG13 ILE 119 2.33 +/- 0.16 99.834% * 98.7713% (1.00 10.00 5.83 248.82) = 99.998% kept T HA THR 118 - HG13 ILE 119 6.83 +/- 0.23 0.163% * 0.9532% (0.97 10.00 0.02 37.92) = 0.002% HA2 GLY 109 - HG13 ILE 119 14.28 +/- 0.41 0.002% * 0.0717% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 84 - HG13 ILE 119 18.66 +/- 0.62 0.000% * 0.0886% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HG13 ILE 119 22.19 +/- 0.59 0.000% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 75 - HG13 ILE 119 17.23 +/- 0.52 0.001% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1522 (2.03, 1.12, 30.83 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.44, residual support = 248.8: * O T HB ILE 119 - HG13 ILE 119 3.02 +/- 0.02 99.897% * 99.2403% (0.87 10.00 5.44 248.82) = 100.000% kept HB2 LYS+ 111 - HG13 ILE 119 11.90 +/- 0.57 0.028% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG13 ILE 119 13.27 +/- 0.71 0.015% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG13 ILE 119 13.00 +/- 0.63 0.017% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG13 ILE 119 12.63 +/- 0.64 0.020% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG13 ILE 119 14.76 +/- 0.59 0.008% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG13 ILE 119 16.12 +/- 0.70 0.005% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG13 ILE 119 15.68 +/- 0.91 0.006% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG13 ILE 119 17.79 +/- 0.62 0.002% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG13 ILE 119 18.90 +/- 0.77 0.002% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG13 ILE 119 19.44 +/- 0.87 0.001% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 119 26.96 +/- 0.62 0.000% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1523 (0.96, 1.12, 30.83 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 248.8: * O T QG2 ILE 119 - HG13 ILE 119 2.53 +/- 0.09 98.703% * 99.7168% (1.00 10.00 5.75 248.82) = 100.000% kept QD1 LEU 67 - HG13 ILE 119 6.40 +/- 1.91 1.182% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG13 ILE 119 8.37 +/- 0.56 0.083% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG13 ILE 119 12.68 +/- 1.00 0.008% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG13 ILE 119 12.83 +/- 0.50 0.006% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG13 ILE 119 11.30 +/- 0.53 0.013% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 119 13.98 +/- 1.10 0.004% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1524 (2.26, 1.12, 30.83 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.38, residual support = 248.8: * O T HG12 ILE 119 - HG13 ILE 119 1.75 +/- 0.00 99.983% * 99.4466% (1.00 10.00 5.38 248.82) = 100.000% kept HB2 ASP- 105 - HG13 ILE 119 8.20 +/- 0.59 0.011% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG13 ILE 119 9.91 +/- 0.48 0.003% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG13 ILE 119 10.36 +/- 0.75 0.003% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HG13 ILE 119 15.70 +/- 0.99 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG13 ILE 119 18.79 +/- 0.97 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG13 ILE 119 18.21 +/- 0.53 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HG13 ILE 119 18.58 +/- 1.25 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HG13 ILE 119 23.40 +/- 0.76 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG13 ILE 119 19.76 +/- 0.66 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - HG13 ILE 119 24.64 +/- 2.26 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 1525 (1.12, 1.12, 30.83 ppm): 1 diagonal assignment: * HG13 ILE 119 - HG13 ILE 119 (1.00) kept Peak 1526 (1.02, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.0, residual support = 248.8: * O T QD1 ILE 119 - HG13 ILE 119 2.15 +/- 0.01 99.983% * 99.8078% (0.97 10.00 5.00 248.82) = 100.000% kept HB2 LEU 104 - HG13 ILE 119 10.18 +/- 0.63 0.010% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HG13 ILE 119 10.75 +/- 0.50 0.007% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG13 ILE 119 16.17 +/- 0.74 0.001% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 1527 (3.69, 1.02, 16.06 ppm): 6 chemical-shift based assignments, quality = 0.96, support = 5.8, residual support = 247.5: * T HA ILE 119 - QD1 ILE 119 3.50 +/- 0.55 97.523% * 81.6843% (0.97 10.00 5.83 248.82) = 99.480% kept HA THR 118 - QD1 ILE 119 6.56 +/- 0.70 2.320% * 17.9591% (0.93 1.00 4.56 37.92) = 0.520% HA2 GLY 109 - QD1 ILE 119 11.16 +/- 0.29 0.110% * 0.0593% (0.70 1.00 0.02 0.02) = 0.000% T HA VAL 75 - QD1 ILE 119 14.37 +/- 0.40 0.025% * 0.1431% (0.17 10.00 0.02 0.02) = 0.000% HA ALA 84 - QD1 ILE 119 15.72 +/- 0.50 0.014% * 0.0733% (0.87 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QD1 ILE 119 17.24 +/- 0.48 0.009% * 0.0810% (0.96 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1528 (2.03, 1.02, 16.06 ppm): 12 chemical-shift based assignments, quality = 0.837, support = 5.44, residual support = 248.8: * O T HB ILE 119 - QD1 ILE 119 2.37 +/- 0.11 99.897% * 98.5836% (0.84 10.00 5.44 248.82) = 100.000% kept T HB VAL 108 - QD1 ILE 119 10.75 +/- 0.58 0.013% * 0.7352% (0.62 10.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 ILE 119 8.97 +/- 0.41 0.038% * 0.0553% (0.47 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QD1 ILE 119 9.57 +/- 0.43 0.026% * 0.0316% (0.27 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 119 11.84 +/- 0.57 0.007% * 0.0910% (0.77 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QD1 ILE 119 11.80 +/- 0.70 0.007% * 0.0643% (0.55 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 ILE 119 12.35 +/- 0.74 0.005% * 0.0467% (0.40 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD1 ILE 119 13.78 +/- 0.62 0.003% * 0.0467% (0.40 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD1 ILE 119 15.71 +/- 0.55 0.001% * 0.0986% (0.84 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QD1 ILE 119 16.94 +/- 0.78 0.001% * 0.1137% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD1 ILE 119 17.49 +/- 0.81 0.001% * 0.1049% (0.89 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 ILE 119 23.01 +/- 0.44 0.000% * 0.0283% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1529 (0.96, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.75, residual support = 248.8: * T QG2 ILE 119 - QD1 ILE 119 2.03 +/- 0.39 99.452% * 99.7168% (0.97 10.00 5.75 248.82) = 100.000% kept QD1 LEU 67 - QD1 ILE 119 6.36 +/- 1.26 0.379% * 0.0197% (0.19 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD1 ILE 119 8.38 +/- 0.66 0.117% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 ILE 119 11.49 +/- 0.98 0.015% * 0.0943% (0.91 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 ILE 119 10.43 +/- 0.59 0.024% * 0.0277% (0.27 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - QD1 ILE 119 11.51 +/- 0.47 0.007% * 0.0865% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 ILE 119 11.34 +/- 0.88 0.005% * 0.0374% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 2 structures by 0.08 A, kept. Peak 1530 (2.26, 1.02, 16.06 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.38, residual support = 248.8: * O T HG12 ILE 119 - QD1 ILE 119 2.15 +/- 0.01 99.886% * 99.4466% (0.97 10.00 5.38 248.82) = 100.000% kept HB2 ASP- 44 - QD1 ILE 119 8.24 +/- 0.36 0.033% * 0.0643% (0.62 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QD1 ILE 119 7.93 +/- 0.81 0.059% * 0.0307% (0.30 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - QD1 ILE 119 9.23 +/- 0.61 0.018% * 0.0760% (0.74 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QD1 ILE 119 14.21 +/- 0.30 0.001% * 0.0683% (0.66 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QD1 ILE 119 13.82 +/- 0.74 0.002% * 0.0523% (0.51 1.00 0.02 0.02) = 0.000% QG GLN 90 - QD1 ILE 119 15.49 +/- 0.72 0.001% * 0.0831% (0.81 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QD1 ILE 119 15.88 +/- 1.03 0.001% * 0.0683% (0.66 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QD1 ILE 119 20.25 +/- 0.75 0.000% * 0.0796% (0.77 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QD1 ILE 119 16.09 +/- 0.60 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - QD1 ILE 119 21.20 +/- 1.89 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 1531 (1.12, 1.02, 16.06 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 5.0, residual support = 248.8: * O T HG13 ILE 119 - QD1 ILE 119 2.15 +/- 0.01 97.027% * 99.6771% (0.97 10.00 5.00 248.82) = 99.999% kept QG1 VAL 107 - QD1 ILE 119 4.61 +/- 0.60 1.954% * 0.0154% (0.15 1.00 0.02 0.23) = 0.000% QG2 VAL 107 - QD1 ILE 119 4.82 +/- 0.38 0.873% * 0.0154% (0.15 1.00 0.02 0.23) = 0.000% HD3 LYS+ 112 - QD1 ILE 119 7.12 +/- 1.26 0.123% * 0.0524% (0.51 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 ILE 119 9.12 +/- 0.67 0.020% * 0.0308% (0.30 1.00 0.02 1.13) = 0.000% QB ALA 20 - QD1 ILE 119 12.54 +/- 0.53 0.003% * 0.0685% (0.66 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD1 ILE 119 17.55 +/- 0.79 0.000% * 0.0995% (0.96 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QD1 ILE 119 17.96 +/- 0.65 0.000% * 0.0410% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1532 (1.02, 1.02, 16.06 ppm): 1 diagonal assignment: * QD1 ILE 119 - QD1 ILE 119 (0.93) kept Peak 1533 (3.95, 3.95, 55.35 ppm): 1 diagonal assignment: * HA ALA 120 - HA ALA 120 (1.00) kept Peak 1534 (1.48, 3.95, 55.35 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 2.08, residual support = 11.8: * O T QB ALA 120 - HA ALA 120 2.11 +/- 0.01 99.808% * 99.2082% (0.95 10.00 2.08 11.75) = 100.000% kept T HD2 LYS+ 121 - HA ALA 120 6.42 +/- 0.49 0.150% * 0.1618% (0.15 10.00 0.02 1.52) = 0.000% HG LEU 115 - HA ALA 120 9.74 +/- 0.86 0.012% * 0.0992% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA ALA 120 10.52 +/- 2.44 0.016% * 0.0552% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 120 10.08 +/- 0.30 0.009% * 0.0431% (0.41 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA ALA 120 14.42 +/- 0.85 0.001% * 0.2075% (0.20 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA ALA 120 13.17 +/- 0.50 0.002% * 0.1046% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 120 12.39 +/- 0.62 0.003% * 0.0431% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ALA 120 19.25 +/- 0.88 0.000% * 0.0510% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ALA 120 22.17 +/- 0.32 0.000% * 0.0262% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1535 (3.95, 1.48, 18.41 ppm): 10 chemical-shift based assignments, quality = 0.942, support = 2.07, residual support = 11.7: * O T HA ALA 120 - QB ALA 120 2.11 +/- 0.01 96.372% * 85.7612% (0.95 10.00 2.08 11.75) = 99.552% kept HA LYS+ 121 - QB ALA 120 3.83 +/- 0.03 2.701% * 13.7681% (0.72 1.00 4.20 1.52) = 0.448% QB SER 117 - QB ALA 120 4.60 +/- 0.16 0.924% * 0.0353% (0.39 1.00 0.02 6.97) = 0.000% HA LYS+ 65 - QB ALA 120 13.41 +/- 0.49 0.002% * 0.0655% (0.72 1.00 0.02 0.02) = 0.000% HB THR 94 - QB ALA 120 15.78 +/- 0.27 0.001% * 0.0716% (0.79 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 120 16.82 +/- 0.83 0.000% * 0.0716% (0.79 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QB ALA 120 20.19 +/- 0.43 0.000% * 0.0589% (0.65 1.00 0.02 0.02) = 0.000% QB SER 85 - QB ALA 120 21.57 +/- 0.32 0.000% * 0.0716% (0.79 1.00 0.02 0.02) = 0.000% QB SER 48 - QB ALA 120 22.01 +/- 0.28 0.000% * 0.0792% (0.87 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 120 18.90 +/- 0.51 0.000% * 0.0170% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.60 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 = 0.95, support = 8.13, residual support = 311.8: * O T HB2 LYS+ 121 - HA LYS+ 121 2.90 +/- 0.08 51.496% * 91.1605% (1.00 10.00 8.32 320.43) = 94.651% kept T QD LYS+ 65 - HA LYS+ 65 3.03 +/- 0.62 46.368% * 5.7090% (0.06 10.00 4.75 160.02) = 5.337% kept T HB2 LEU 123 - HA LYS+ 121 5.18 +/- 0.57 2.088% * 0.2814% (0.31 10.00 0.02 2.40) = 0.012% T QD LYS+ 102 - HA LYS+ 121 14.73 +/- 1.07 0.004% * 0.4796% (0.53 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 121 17.13 +/- 0.81 0.001% * 0.9096% (1.00 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 18.64 +/- 0.76 0.001% * 0.8176% (0.90 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 16.50 +/- 0.72 0.002% * 0.2535% (0.28 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HA LYS+ 65 16.60 +/- 0.71 0.002% * 0.0572% (0.06 10.00 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 65 13.76 +/- 0.79 0.005% * 0.0177% (0.02 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 16.85 +/- 0.18 0.001% * 0.0281% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 12.26 +/- 1.32 0.011% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 65 10.81 +/- 0.39 0.019% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 19.79 +/- 0.81 0.001% * 0.0553% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 20.69 +/- 0.55 0.000% * 0.0513% (0.06 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 20.09 +/- 0.43 0.000% * 0.0311% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 25.23 +/- 0.79 0.000% * 0.0894% (0.98 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 22.34 +/- 0.83 0.000% * 0.0301% (0.03 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 24.33 +/- 0.51 0.000% * 0.0159% (0.02 10.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 23.16 +/- 0.62 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 19.37 +/- 0.51 0.001% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1539 (1.15, 3.94, 58.66 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.36, residual support = 320.4: * O T HG2 LYS+ 121 - HA LYS+ 121 2.22 +/- 0.37 99.907% * 99.6412% (1.00 10.00 7.36 320.43) = 100.000% kept HG13 ILE 119 - HA LYS+ 121 8.51 +/- 0.16 0.052% * 0.0308% (0.31 1.00 0.02 1.13) = 0.000% QG2 VAL 107 - HA LYS+ 121 10.16 +/- 0.22 0.015% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA LYS+ 121 13.57 +/- 0.61 0.003% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HA LYS+ 65 18.21 +/- 1.18 0.001% * 0.0625% (0.06 10.00 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 65 11.70 +/- 0.53 0.008% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA LYS+ 65 10.81 +/- 0.47 0.012% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 121 21.31 +/- 0.65 0.000% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA LYS+ 65 14.28 +/- 0.35 0.002% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 121 22.19 +/- 0.90 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA LYS+ 65 20.14 +/- 0.39 0.000% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 65 20.55 +/- 0.71 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.28 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 = 6.78, residual support = 320.4: * O T HG3 LYS+ 121 - HA LYS+ 121 3.36 +/- 0.17 98.267% * 99.4380% (1.00 10.00 6.78 320.43) = 99.999% kept QD2 LEU 123 - HA LYS+ 121 6.99 +/- 0.12 1.290% * 0.0484% (0.49 1.00 0.02 2.40) = 0.001% T QD2 LEU 73 - HA LYS+ 121 15.33 +/- 1.18 0.013% * 0.3392% (0.34 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA LYS+ 121 12.25 +/- 0.41 0.044% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - HA LYS+ 65 10.59 +/- 0.42 0.107% * 0.0213% (0.02 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 65 9.41 +/- 0.77 0.238% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LYS+ 65 18.68 +/- 0.86 0.004% * 0.0624% (0.06 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA LYS+ 65 12.94 +/- 0.55 0.032% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 121 22.52 +/- 1.26 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 65 19.70 +/- 0.86 0.003% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.514, support = 7.82, residual support = 309.0: O T HB3 LYS+ 121 - HA LYS+ 121 2.67 +/- 0.26 57.367% * 21.3664% (0.31 10.00 8.23 320.43) = 60.674% kept * T HD2 LYS+ 121 - HA LYS+ 121 3.77 +/- 0.33 9.423% * 69.2258% (1.00 10.00 7.61 320.43) = 32.289% kept O T HG2 LYS+ 65 - HA LYS+ 65 3.06 +/- 0.50 32.452% * 4.3065% (0.06 10.00 5.27 160.02) = 6.918% kept T QD LYS+ 66 - HA LYS+ 65 5.81 +/- 0.40 0.691% * 3.4792% (0.05 10.00 5.45 26.25) = 0.119% T QD LYS+ 66 - HA LYS+ 121 12.15 +/- 0.86 0.007% * 0.5543% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 9.75 +/- 0.67 0.028% * 0.0214% (0.31 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.87 +/- 0.66 0.001% * 0.6861% (0.99 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 11.82 +/- 0.72 0.008% * 0.0121% (0.18 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 12.63 +/- 0.89 0.006% * 0.0086% (0.01 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.52 +/- 0.73 0.000% * 0.1370% (0.20 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.32 +/- 0.35 0.003% * 0.0154% (0.22 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 17.38 +/- 1.62 0.001% * 0.0434% (0.06 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.21 +/- 0.90 0.007% * 0.0033% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 20.77 +/- 0.78 0.000% * 0.0529% (0.76 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 17.11 +/- 0.84 0.001% * 0.0134% (0.02 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.56 +/- 0.56 0.000% * 0.0668% (0.97 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.66 +/- 0.55 0.001% * 0.0042% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 14.00 +/- 1.16 0.003% * 0.0008% (0.01 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 18.06 +/- 0.69 0.001% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.97 +/- 0.43 0.000% * 0.0010% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1542 (2.75, 3.94, 58.66 ppm): 10 chemical-shift based assignments, quality = 0.982, support = 6.67, residual support = 291.9: * QE LYS+ 121 - HA LYS+ 121 4.08 +/- 0.74 86.225% * 56.6353% (1.00 6.73 320.43) = 89.360% kept HB3 HIS 122 - HA LYS+ 121 5.85 +/- 0.26 13.486% * 43.1147% (0.84 6.14 52.03) = 10.640% kept HB3 HIS 122 - HA LYS+ 65 12.25 +/- 1.61 0.211% * 0.0088% (0.05 0.02 0.02) = 0.000% QE LYS+ 121 - HA LYS+ 65 16.64 +/- 2.02 0.043% * 0.0106% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 121 24.70 +/- 0.72 0.002% * 0.1156% (0.69 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 65 17.08 +/- 0.77 0.024% * 0.0073% (0.04 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 121 26.82 +/- 0.81 0.001% * 0.0754% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 121 29.67 +/- 0.62 0.001% * 0.0260% (0.15 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 65 23.74 +/- 0.59 0.003% * 0.0047% (0.03 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 65 23.76 +/- 0.74 0.003% * 0.0016% (0.01 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.01 A, kept. Peak 1543 (3.94, 1.66, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.996, support = 8.29, residual support = 319.0: * O T HA LYS+ 121 - HB2 LYS+ 121 2.90 +/- 0.08 96.187% * 82.0018% (1.00 10.00 8.32 320.43) = 99.555% kept HA ALA 120 - HB2 LYS+ 121 5.53 +/- 0.06 2.027% * 17.3196% (0.76 1.00 5.53 1.52) = 0.443% QB SER 117 - HB2 LYS+ 121 5.76 +/- 0.49 1.751% * 0.0685% (0.84 1.00 0.02 0.02) = 0.002% T HA LYS+ 65 - HB2 LYS+ 121 16.60 +/- 0.71 0.003% * 0.2797% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HB2 LYS+ 121 11.50 +/- 0.51 0.027% * 0.0228% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LYS+ 121 15.67 +/- 0.44 0.004% * 0.0813% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LYS+ 121 19.76 +/- 1.36 0.001% * 0.0337% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LYS+ 121 24.15 +/- 0.46 0.000% * 0.0813% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LYS+ 121 24.91 +/- 0.45 0.000% * 0.0776% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LYS+ 121 22.11 +/- 0.47 0.000% * 0.0337% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 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 = 7.71, residual support = 320.4: * O T HG2 LYS+ 121 - HB2 LYS+ 121 2.95 +/- 0.05 99.108% * 99.7211% (1.00 10.00 7.71 320.43) = 100.000% kept QG2 VAL 107 - HB2 LYS+ 121 7.94 +/- 0.23 0.265% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 LYS+ 121 6.96 +/- 0.24 0.592% * 0.0308% (0.31 1.00 0.02 1.13) = 0.000% HG13 ILE 103 - HB2 LYS+ 121 11.32 +/- 0.53 0.033% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 LYS+ 121 19.74 +/- 0.67 0.001% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 LYS+ 121 20.54 +/- 0.77 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1546 (0.80, 1.66, 32.89 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 7.14, residual support = 320.4: * O T HG3 LYS+ 121 - HB2 LYS+ 121 2.80 +/- 0.08 99.740% * 99.0974% (1.00 10.00 7.14 320.43) = 99.999% kept T QD2 LEU 123 - HB2 LYS+ 121 7.84 +/- 0.13 0.210% * 0.4824% (0.49 10.00 0.02 2.40) = 0.001% T QD2 LEU 73 - HB2 LYS+ 121 13.90 +/- 1.25 0.008% * 0.3380% (0.34 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB2 LYS+ 121 10.36 +/- 0.40 0.041% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB2 LYS+ 121 20.66 +/- 1.07 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.89 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 = 0.682, support = 8.39, residual support = 320.4: * O T HD2 LYS+ 121 - HB2 LYS+ 121 2.09 +/- 0.13 26.612% * 74.7463% (1.00 10.00 8.00 320.43) = 54.023% kept O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 73.380% * 23.0703% (0.31 10.00 8.84 320.43) = 45.977% kept T QD LYS+ 66 - HB2 LYS+ 121 12.45 +/- 0.80 0.001% * 0.5985% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 LYS+ 121 8.82 +/- 0.55 0.005% * 0.0231% (0.31 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 17.06 +/- 0.57 0.000% * 0.7408% (0.99 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 18.69 +/- 0.79 0.000% * 0.5712% (0.76 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HB2 LYS+ 121 11.38 +/- 0.69 0.001% * 0.0131% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 11.90 +/- 0.37 0.001% * 0.0166% (0.22 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 18.32 +/- 0.73 0.000% * 0.1479% (0.20 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 20.93 +/- 0.54 0.000% * 0.0721% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1548 (2.75, 1.66, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.988, support = 7.11, residual support = 300.6: * QE LYS+ 121 - HB2 LYS+ 121 3.59 +/- 0.29 90.243% * 57.4734% (1.00 7.18 320.43) = 92.627% kept HB3 HIS 122 - HB2 LYS+ 121 5.30 +/- 0.29 9.755% * 42.3201% (0.84 6.33 52.03) = 7.373% kept HG2 GLN 30 - HB2 LYS+ 121 23.02 +/- 0.67 0.001% * 0.1100% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 121 24.93 +/- 0.68 0.001% * 0.0718% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 121 27.03 +/- 0.58 0.001% * 0.0247% (0.15 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1549 (3.94, 1.15, 24.39 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.36, residual support = 320.4: * O T HA LYS+ 121 - HG2 LYS+ 121 2.22 +/- 0.37 99.719% * 99.1042% (1.00 10.00 7.36 320.43) = 100.000% kept HA ALA 120 - HG2 LYS+ 121 6.65 +/- 0.23 0.187% * 0.0757% (0.76 1.00 0.02 1.52) = 0.000% QB SER 117 - HG2 LYS+ 121 7.22 +/- 1.01 0.089% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG2 LYS+ 121 18.21 +/- 1.18 0.001% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HG2 LYS+ 121 13.95 +/- 0.86 0.004% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 121 18.01 +/- 0.46 0.001% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 LYS+ 121 21.05 +/- 1.69 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 121 26.86 +/- 0.41 0.000% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 121 23.69 +/- 0.55 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 121 27.22 +/- 0.43 0.000% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.73 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 = 7.71, residual support = 320.4: * O T HB2 LYS+ 121 - HG2 LYS+ 121 2.95 +/- 0.05 99.383% * 99.4783% (1.00 10.00 7.71 320.43) = 100.000% kept HB2 LEU 123 - HG2 LYS+ 121 7.08 +/- 0.57 0.590% * 0.0307% (0.31 1.00 0.02 2.40) = 0.000% QD LYS+ 102 - HG2 LYS+ 121 13.44 +/- 1.22 0.014% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HG2 LYS+ 121 18.19 +/- 1.12 0.002% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG2 LYS+ 121 18.00 +/- 1.07 0.002% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG2 LYS+ 121 16.29 +/- 1.15 0.004% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 121 17.42 +/- 0.40 0.002% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG2 LYS+ 121 20.00 +/- 0.77 0.001% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 121 20.15 +/- 0.44 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 121 24.55 +/- 1.04 0.000% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.69 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 = 320.4: * O T HG3 LYS+ 121 - HG2 LYS+ 121 1.75 +/- 0.00 99.991% * 99.3314% (1.00 10.00 6.31 320.43) = 100.000% kept QD2 LEU 123 - HG2 LYS+ 121 8.50 +/- 0.20 0.008% * 0.0483% (0.49 1.00 0.02 2.40) = 0.000% T QD2 LEU 73 - HG2 LYS+ 121 15.24 +/- 1.14 0.000% * 0.3388% (0.34 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HG2 LYS+ 121 12.62 +/- 0.40 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% T HG LEU 31 - HG2 LYS+ 121 21.93 +/- 1.08 0.000% * 0.2211% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1553 (1.50, 1.15, 24.39 ppm): 10 chemical-shift based assignments, quality = 0.83, support = 7.29, residual support = 320.4: * O T HD2 LYS+ 121 - HG2 LYS+ 121 2.83 +/- 0.10 48.662% * 75.5250% (1.00 10.00 7.15 320.43) = 75.476% kept O T HB3 LYS+ 121 - HG2 LYS+ 121 2.80 +/- 0.08 51.229% * 23.3106% (0.31 10.00 7.73 320.43) = 24.524% kept T QD LYS+ 66 - HG2 LYS+ 121 13.53 +/- 1.04 0.004% * 0.6048% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 104 - HG2 LYS+ 121 8.74 +/- 1.19 0.085% * 0.0233% (0.31 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG2 LYS+ 121 14.19 +/- 0.68 0.003% * 0.1681% (0.22 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 121 11.61 +/- 1.48 0.015% * 0.0132% (0.18 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG2 LYS+ 121 20.79 +/- 0.73 0.000% * 0.1495% (0.20 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 121 18.97 +/- 0.91 0.001% * 0.0749% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG2 LYS+ 121 20.96 +/- 1.00 0.000% * 0.0577% (0.76 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG2 LYS+ 121 22.42 +/- 0.93 0.000% * 0.0729% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 1554 (2.75, 1.15, 24.39 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 320.4: * O QE LYS+ 121 - HG2 LYS+ 121 2.53 +/- 0.50 99.376% * 99.3314% (1.00 6.31 320.43) = 99.998% kept HB3 HIS 122 - HG2 LYS+ 121 6.52 +/- 0.71 0.623% * 0.2628% (0.84 0.02 52.03) = 0.002% HG2 GLN 30 - HG2 LYS+ 121 24.52 +/- 1.03 0.000% * 0.2161% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HG2 LYS+ 121 26.12 +/- 0.87 0.000% * 0.1411% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG2 LYS+ 121 29.51 +/- 0.53 0.000% * 0.0485% (0.15 0.02 0.02) = 0.000% Distance limit 3.80 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 = 6.78, residual support = 320.4: * O T HA LYS+ 121 - HG3 LYS+ 121 3.36 +/- 0.17 96.873% * 98.4706% (1.00 10.00 6.78 320.43) = 99.998% kept QB SER 117 - HG3 LYS+ 121 7.11 +/- 0.71 1.233% * 0.0822% (0.84 1.00 0.02 0.02) = 0.001% HA ALA 120 - HG3 LYS+ 121 7.65 +/- 0.14 0.719% * 0.0753% (0.76 1.00 0.02 1.52) = 0.001% T HA LYS+ 65 - QD2 LEU 73 10.59 +/- 0.42 0.106% * 0.1145% (0.12 10.00 0.02 0.02) = 0.000% HA PHE 60 - QD2 LEU 73 8.14 +/- 1.10 0.656% * 0.0093% (0.09 1.00 0.02 0.74) = 0.000% T HA LYS+ 121 - QD2 LEU 73 15.33 +/- 1.18 0.012% * 0.3358% (0.34 10.00 0.02 0.02) = 0.000% HB THR 94 - QD2 LEU 73 10.75 +/- 1.30 0.123% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD2 LEU 73 9.92 +/- 0.90 0.174% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 121 18.68 +/- 0.86 0.004% * 0.3359% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HG3 LYS+ 121 13.79 +/- 0.62 0.023% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 121 16.92 +/- 0.60 0.006% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - QD2 LEU 73 14.78 +/- 0.53 0.014% * 0.0318% (0.32 1.00 0.02 0.02) = 0.000% QB SER 117 - QD2 LEU 73 15.38 +/- 1.22 0.012% * 0.0280% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD2 LEU 73 15.11 +/- 1.04 0.013% * 0.0257% (0.26 1.00 0.02 0.02) = 0.000% QB SER 85 - QD2 LEU 73 13.66 +/- 0.74 0.024% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD2 LEU 73 18.19 +/- 0.81 0.004% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 121 21.38 +/- 1.55 0.002% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 121 22.47 +/- 0.65 0.001% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG3 LYS+ 121 26.43 +/- 0.54 0.000% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 121 26.56 +/- 0.59 0.000% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 4.59 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 = 7.14, residual support = 320.4: * O T HB2 LYS+ 121 - HG3 LYS+ 121 2.80 +/- 0.08 99.023% * 98.6953% (1.00 10.00 7.14 320.43) = 99.999% kept T HB2 LEU 123 - HG3 LYS+ 121 8.31 +/- 0.54 0.154% * 0.3046% (0.31 10.00 0.02 2.40) = 0.000% HD2 LYS+ 74 - QD2 LEU 73 6.75 +/- 0.66 0.626% * 0.0204% (0.21 1.00 0.02 39.69) = 0.000% T HB2 LYS+ 121 - QD2 LEU 73 13.90 +/- 1.25 0.008% * 0.3366% (0.34 10.00 0.02 0.02) = 0.000% HB VAL 83 - QD2 LEU 73 10.00 +/- 0.61 0.051% * 0.0330% (0.33 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QD2 LEU 73 10.95 +/- 0.90 0.032% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 12.37 +/- 1.16 0.017% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QD2 LEU 73 11.73 +/- 0.32 0.019% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 57 - QD2 LEU 73 10.71 +/- 0.80 0.036% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 12.46 +/- 0.88 0.014% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 121 17.55 +/- 0.81 0.002% * 0.0885% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HG3 LYS+ 121 18.62 +/- 0.92 0.001% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 121 15.70 +/- 1.03 0.003% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 14.45 +/- 1.02 0.006% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 121 17.28 +/- 0.33 0.002% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 121 19.52 +/- 0.74 0.001% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 15.44 +/- 0.91 0.004% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 19.49 +/- 0.59 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 121 23.40 +/- 0.96 0.000% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 73 19.68 +/- 1.40 0.001% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.68 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 = 320.4: * O T HG2 LYS+ 121 - HG3 LYS+ 121 1.75 +/- 0.00 99.920% * 98.9593% (1.00 10.00 6.31 320.43) = 100.000% kept T HB3 LEU 31 - QD2 LEU 73 6.95 +/- 0.40 0.028% * 0.0938% (0.09 10.00 0.02 3.23) = 0.000% QB ALA 20 - QD2 LEU 73 6.90 +/- 0.70 0.034% * 0.0270% (0.27 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG3 LYS+ 121 9.58 +/- 0.35 0.004% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HG3 LYS+ 121 9.53 +/- 0.31 0.004% * 0.0305% (0.31 1.00 0.02 1.13) = 0.000% T HG2 LYS+ 121 - QD2 LEU 73 15.24 +/- 1.14 0.000% * 0.3375% (0.34 10.00 0.02 0.02) = 0.000% HG13 ILE 103 - HG3 LYS+ 121 11.01 +/- 0.70 0.002% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QD2 LEU 73 9.98 +/- 1.35 0.004% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD2 LEU 73 10.87 +/- 1.12 0.002% * 0.0312% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 73 11.15 +/- 1.03 0.002% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% T HB3 LEU 31 - HG3 LYS+ 121 20.57 +/- 0.67 0.000% * 0.2751% (0.28 10.00 0.02 0.02) = 0.000% QB ALA 20 - HG3 LYS+ 121 21.23 +/- 0.72 0.000% * 0.0792% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 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 = 0.602, support = 6.84, residual support = 320.4: O T HB3 LYS+ 121 - HG3 LYS+ 121 2.28 +/- 0.02 80.821% * 23.1874% (0.31 10.00 7.05 320.43) = 57.627% kept * O T HD2 LYS+ 121 - HG3 LYS+ 121 2.93 +/- 0.06 18.342% * 75.1260% (1.00 10.00 6.56 320.43) = 42.372% kept QG2 THR 26 - QD2 LEU 73 6.16 +/- 0.88 0.325% * 0.0247% (0.33 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 73 5.85 +/- 0.43 0.317% * 0.0196% (0.26 1.00 0.02 39.69) = 0.000% T HD3 LYS+ 74 - QD2 LEU 73 7.90 +/- 0.60 0.056% * 0.0507% (0.07 10.00 0.02 39.69) = 0.000% HG LEU 104 - HG3 LYS+ 121 7.85 +/- 0.83 0.067% * 0.0232% (0.31 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HG3 LYS+ 121 14.31 +/- 0.88 0.001% * 0.6016% (0.80 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD2 LEU 73 12.51 +/- 0.52 0.003% * 0.2051% (0.27 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD2 LEU 73 14.37 +/- 1.45 0.002% * 0.2562% (0.34 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 73 10.96 +/- 1.15 0.008% * 0.0254% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD2 LEU 73 8.35 +/- 0.54 0.037% * 0.0045% (0.06 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD2 LEU 73 13.98 +/- 1.61 0.002% * 0.0791% (0.11 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 121 11.38 +/- 1.14 0.007% * 0.0132% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 104 - QD2 LEU 73 10.70 +/- 0.96 0.009% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 121 13.54 +/- 0.63 0.002% * 0.0167% (0.22 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG3 LYS+ 121 20.34 +/- 0.74 0.000% * 0.1487% (0.20 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 121 19.35 +/- 0.66 0.000% * 0.0745% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG3 LYS+ 121 20.49 +/- 0.82 0.000% * 0.0574% (0.76 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 121 21.84 +/- 0.69 0.000% * 0.0725% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 73 16.64 +/- 1.37 0.001% * 0.0057% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1560 (2.75, 0.80, 24.39 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 320.4: * O QE LYS+ 121 - HG3 LYS+ 121 2.77 +/- 0.47 91.814% * 98.9477% (1.00 6.00 320.43) = 99.991% kept HG2 GLN 30 - QD2 LEU 73 5.32 +/- 1.39 7.225% * 0.0773% (0.23 0.02 4.75) = 0.006% HB3 HIS 122 - HG3 LYS+ 121 6.76 +/- 0.70 0.812% * 0.2755% (0.84 0.02 52.03) = 0.002% HB3 ASN 28 - QD2 LEU 73 9.42 +/- 0.52 0.082% * 0.0504% (0.15 0.02 0.02) = 0.000% HB3 HIS 122 - QD2 LEU 73 11.01 +/- 1.04 0.043% * 0.0939% (0.28 0.02 0.02) = 0.000% QE LYS+ 121 - QD2 LEU 73 13.45 +/- 1.79 0.016% * 0.1125% (0.34 0.02 0.02) = 0.000% HB3 ASP- 78 - QD2 LEU 73 14.46 +/- 0.69 0.007% * 0.0174% (0.05 0.02 0.02) = 0.000% HG2 GLN 30 - HG3 LYS+ 121 23.90 +/- 0.70 0.000% * 0.2266% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HG3 LYS+ 121 25.12 +/- 0.76 0.000% * 0.1479% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 121 28.66 +/- 0.58 0.000% * 0.0509% (0.15 0.02 0.02) = 0.000% Distance limit 3.83 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 = 7.61, residual support = 320.2: * T HA LYS+ 121 - HD2 LYS+ 121 3.77 +/- 0.33 69.535% * 97.9188% (1.00 10.00 7.61 320.43) = 99.938% kept T HA ALA 120 - HD2 LYS+ 121 6.42 +/- 0.49 3.293% * 0.7483% (0.76 10.00 0.02 1.52) = 0.036% QB SER 117 - HD2 LYS+ 121 5.42 +/- 1.72 17.822% * 0.0818% (0.84 1.00 0.02 0.02) = 0.021% T HA LYS+ 65 - QD LYS+ 66 5.81 +/- 0.40 5.996% * 0.0415% (0.04 10.00 0.02 26.25) = 0.004% T HA LYS+ 121 - QD LYS+ 66 12.15 +/- 0.86 0.082% * 0.1218% (0.12 10.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 66 8.66 +/- 0.83 0.647% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% HA PHE 60 - HD3 LYS+ 74 7.69 +/- 0.76 1.200% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 121 17.38 +/- 1.62 0.014% * 0.3340% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HD2 LYS+ 121 12.18 +/- 1.32 0.135% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 74 10.11 +/- 1.05 0.236% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 74 12.63 +/- 0.89 0.066% * 0.0521% (0.05 10.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 74 11.00 +/- 0.56 0.133% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 121 15.80 +/- 0.47 0.016% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 66 9.73 +/- 0.59 0.295% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HA PHE 60 - QD LYS+ 66 9.44 +/- 0.63 0.356% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 74 12.79 +/- 0.83 0.054% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 74 20.52 +/- 0.73 0.003% * 0.1527% (0.16 10.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 66 13.23 +/- 0.73 0.045% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 121 20.58 +/- 1.94 0.005% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 74 14.57 +/- 1.06 0.028% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 121 24.32 +/- 0.44 0.001% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% QB SER 117 - HD3 LYS+ 74 17.38 +/- 0.73 0.008% * 0.0128% (0.13 1.00 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 121 25.09 +/- 0.47 0.001% * 0.0926% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 121 22.09 +/- 0.55 0.002% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 74 16.13 +/- 0.80 0.013% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 74 18.67 +/- 0.72 0.005% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 66 19.31 +/- 0.66 0.004% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 66 21.25 +/- 1.03 0.003% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 66 22.41 +/- 0.92 0.002% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 66 25.20 +/- 0.54 0.001% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1562 (1.66, 1.50, 29.95 ppm): 30 chemical-shift based assignments, quality = 0.962, support = 7.81, residual support = 314.5: * O T HB2 LYS+ 121 - HD2 LYS+ 121 2.09 +/- 0.13 26.602% * 94.1836% (1.00 10.00 8.00 320.43) = 95.836% kept O HD2 LYS+ 74 - HD3 LYS+ 74 1.75 +/- 0.00 73.247% * 1.4860% (0.09 1.00 3.34 178.18) = 4.163% kept T QD LYS+ 65 - QD LYS+ 66 6.08 +/- 0.69 0.055% * 0.1169% (0.12 10.00 0.02 26.25) = 0.000% HB2 LEU 123 - HD2 LYS+ 121 7.58 +/- 0.95 0.015% * 0.0291% (0.31 1.00 0.02 2.40) = 0.000% QB ALA 57 - HD3 LYS+ 74 5.90 +/- 0.66 0.064% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD3 LYS+ 74 11.16 +/- 1.18 0.001% * 0.1466% (0.16 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HD2 LYS+ 121 13.86 +/- 1.39 0.000% * 0.4955% (0.53 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 LYS+ 121 17.24 +/- 1.49 0.000% * 0.9397% (1.00 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD2 LYS+ 121 13.97 +/- 1.61 0.000% * 0.2619% (0.28 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - QD LYS+ 66 12.45 +/- 0.80 0.001% * 0.1171% (0.12 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 LYS+ 121 18.83 +/- 1.54 0.000% * 0.8447% (0.90 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HD2 LYS+ 121 18.10 +/- 1.04 0.000% * 0.5713% (0.61 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD LYS+ 66 8.17 +/- 1.06 0.010% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 74 10.33 +/- 1.10 0.002% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HD3 LYS+ 74 18.32 +/- 0.73 0.000% * 0.1469% (0.16 10.00 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 74 13.03 +/- 0.75 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 57 - HD2 LYS+ 121 15.58 +/- 0.58 0.000% * 0.0291% (0.31 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QD LYS+ 66 19.54 +/- 1.06 0.000% * 0.1050% (0.11 10.00 0.02 0.02) = 0.000% QB ALA 57 - QD LYS+ 66 11.36 +/- 0.79 0.001% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 LYS+ 121 17.60 +/- 0.46 0.000% * 0.0321% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD3 LYS+ 74 22.33 +/- 0.45 0.000% * 0.1317% (0.14 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HD3 LYS+ 74 20.93 +/- 0.90 0.000% * 0.0773% (0.08 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QD LYS+ 66 20.18 +/- 0.91 0.000% * 0.0616% (0.07 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD LYS+ 66 14.67 +/- 0.98 0.000% * 0.0071% (0.08 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 74 19.63 +/- 0.91 0.000% * 0.0408% (0.04 10.00 0.02 0.02) = 0.000% HB VAL 83 - HD2 LYS+ 121 22.91 +/- 1.28 0.000% * 0.0923% (0.98 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QD LYS+ 66 20.28 +/- 0.98 0.000% * 0.0326% (0.03 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD LYS+ 66 18.43 +/- 0.93 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HD3 LYS+ 74 19.89 +/- 0.72 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD LYS+ 66 24.03 +/- 0.69 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1563 (1.15, 1.50, 29.95 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 7.15, residual support = 320.4: * O T HG2 LYS+ 121 - HD2 LYS+ 121 2.83 +/- 0.10 97.394% * 99.3656% (1.00 10.00 7.15 320.43) = 99.999% kept QB ALA 20 - HD3 LYS+ 74 5.83 +/- 0.89 1.798% * 0.0124% (0.12 1.00 0.02 8.20) = 0.000% QG2 VAL 107 - HD2 LYS+ 121 8.03 +/- 0.41 0.205% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HD2 LYS+ 121 7.70 +/- 0.90 0.295% * 0.0307% (0.31 1.00 0.02 1.13) = 0.000% HG13 ILE 103 - HD2 LYS+ 121 11.46 +/- 0.96 0.025% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - QD LYS+ 66 13.53 +/- 1.04 0.009% * 0.1236% (0.12 10.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD LYS+ 66 8.35 +/- 0.78 0.189% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HD3 LYS+ 74 10.54 +/- 0.80 0.043% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD LYS+ 66 12.37 +/- 0.67 0.015% * 0.0114% (0.11 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HD3 LYS+ 74 20.79 +/- 0.73 0.001% * 0.1550% (0.16 10.00 0.02 0.02) = 0.000% QB ALA 20 - HD2 LYS+ 121 20.22 +/- 1.35 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HD3 LYS+ 74 12.77 +/- 0.77 0.013% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD LYS+ 66 14.72 +/- 0.58 0.005% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD3 LYS+ 74 16.11 +/- 0.78 0.003% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HD2 LYS+ 121 20.94 +/- 1.36 0.001% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 74 16.64 +/- 0.67 0.003% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QD LYS+ 66 18.66 +/- 0.75 0.001% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD LYS+ 66 21.42 +/- 0.97 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.04 A, kept. Peak 1564 (0.80, 1.50, 29.95 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.56, residual support = 320.4: * O T HG3 LYS+ 121 - HD2 LYS+ 121 2.93 +/- 0.06 86.689% * 99.1222% (1.00 10.00 6.56 320.43) = 99.999% kept QD2 LEU 123 - QD LYS+ 66 4.49 +/- 0.91 12.695% * 0.0060% (0.06 1.00 0.02 0.02) = 0.001% T QD2 LEU 73 - HD3 LYS+ 74 7.90 +/- 0.60 0.265% * 0.0527% (0.05 10.00 0.02 39.69) = 0.000% QD2 LEU 123 - HD2 LYS+ 121 8.53 +/- 0.53 0.157% * 0.0482% (0.49 1.00 0.02 2.40) = 0.000% T QD2 LEU 73 - HD2 LYS+ 121 14.37 +/- 1.45 0.008% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HD2 LYS+ 121 10.56 +/- 0.42 0.041% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD LYS+ 66 14.31 +/- 0.88 0.007% * 0.1233% (0.12 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HD3 LYS+ 74 9.42 +/- 0.65 0.083% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - QD LYS+ 66 12.51 +/- 0.52 0.015% * 0.0420% (0.04 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD LYS+ 66 11.33 +/- 0.71 0.029% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HD3 LYS+ 74 20.34 +/- 0.74 0.001% * 0.1546% (0.16 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - HD3 LYS+ 74 15.71 +/- 0.74 0.004% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 74 14.54 +/- 0.58 0.006% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 31 - HD2 LYS+ 121 21.08 +/- 1.43 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 31 - QD LYS+ 66 20.99 +/- 1.34 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 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 = 6.46, residual support = 320.4: * O QE LYS+ 121 - HD2 LYS+ 121 2.26 +/- 0.10 99.117% * 96.7334% (1.00 1.00 6.47 320.43) = 99.998% kept HB3 HIS 122 - HD2 LYS+ 121 6.24 +/- 1.37 0.834% * 0.2500% (0.84 1.00 0.02 52.03) = 0.002% T HG2 GLN 30 - HD3 LYS+ 74 12.79 +/- 0.44 0.003% * 0.3206% (0.11 10.00 0.02 0.02) = 0.000% HB3 HIS 122 - QD LYS+ 66 9.22 +/- 1.42 0.033% * 0.0311% (0.10 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HD2 LYS+ 121 23.55 +/- 1.59 0.000% * 2.0556% (0.69 10.00 0.02 0.02) = 0.000% QE LYS+ 121 - QD LYS+ 66 12.76 +/- 1.56 0.004% * 0.0372% (0.12 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - QD LYS+ 66 19.77 +/- 0.70 0.000% * 0.2556% (0.09 10.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 74 11.35 +/- 0.91 0.007% * 0.0072% (0.02 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HD3 LYS+ 74 15.97 +/- 0.92 0.001% * 0.0390% (0.13 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HD3 LYS+ 74 18.04 +/- 1.08 0.000% * 0.0467% (0.16 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 74 17.69 +/- 0.53 0.000% * 0.0209% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HD2 LYS+ 121 25.28 +/- 1.34 0.000% * 0.1342% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 121 27.28 +/- 0.69 0.000% * 0.0462% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - QD LYS+ 66 24.89 +/- 0.89 0.000% * 0.0167% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 66 24.90 +/- 1.02 0.000% * 0.0057% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1567 (4.88, 4.88, 56.57 ppm): 1 diagonal assignment: * HA HIS 122 - HA HIS 122 (1.00) kept Peak 1568 (3.45, 4.88, 56.57 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.76, residual support = 68.6: * O T HB2 HIS 122 - HA HIS 122 2.47 +/- 0.13 99.998% * 99.8210% (1.00 10.00 2.76 68.56) = 100.000% kept HA LYS+ 112 - HA HIS 122 15.36 +/- 0.30 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HB THR 46 - HA HIS 122 20.11 +/- 0.71 0.000% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1569 (2.76, 4.88, 56.57 ppm): 5 chemical-shift based assignments, quality = 0.994, support = 3.64, residual support = 68.0: * O T HB3 HIS 122 - HA HIS 122 2.76 +/- 0.30 79.081% * 87.7280% (1.00 10.00 3.65 68.56) = 96.455% kept QE LYS+ 121 - HA HIS 122 5.82 +/- 2.18 20.918% * 12.1906% (0.84 1.00 3.33 52.03) = 3.545% kept HG2 GLN 30 - HA HIS 122 20.96 +/- 0.82 0.001% * 0.0299% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HA HIS 122 23.61 +/- 0.71 0.000% * 0.0154% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA HIS 122 28.07 +/- 0.75 0.000% * 0.0361% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1570 (4.88, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.76, residual support = 68.6: * O T HA HIS 122 - HB2 HIS 122 2.47 +/- 0.13 99.960% * 99.8702% (1.00 10.00 2.76 68.56) = 100.000% kept HA VAL 41 - HB2 HIS 122 9.28 +/- 0.66 0.038% * 0.0800% (0.80 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB2 HIS 122 17.18 +/- 0.61 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA MET 92 - HB2 HIS 122 21.79 +/- 0.51 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1571 (3.45, 3.45, 31.73 ppm): 1 diagonal assignment: * HB2 HIS 122 - HB2 HIS 122 (1.00) kept Peak 1572 (2.76, 3.45, 31.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.54, residual support = 68.6: * O T HB3 HIS 122 - HB2 HIS 122 1.75 +/- 0.00 99.649% * 99.8240% (1.00 10.00 3.54 68.56) = 100.000% kept QE LYS+ 121 - HB2 HIS 122 7.22 +/- 2.19 0.351% * 0.0834% (0.84 1.00 0.02 52.03) = 0.000% HG2 GLN 30 - HB2 HIS 122 19.01 +/- 0.75 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 HIS 122 22.19 +/- 0.87 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 HIS 122 26.26 +/- 0.82 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 1573 (4.88, 2.76, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.65, residual support = 68.6: * O T HA HIS 122 - HB3 HIS 122 2.76 +/- 0.30 99.947% * 99.8702% (1.00 10.00 3.65 68.56) = 100.000% kept HA VAL 41 - HB3 HIS 122 9.97 +/- 0.67 0.050% * 0.0800% (0.80 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB3 HIS 122 16.78 +/- 0.48 0.002% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA MET 92 - HB3 HIS 122 20.90 +/- 0.42 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1574 (3.45, 2.76, 31.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.54, residual support = 68.6: * O T HB2 HIS 122 - HB3 HIS 122 1.75 +/- 0.00 99.999% * 99.8210% (1.00 10.00 3.54 68.56) = 100.000% kept HA LYS+ 112 - HB3 HIS 122 13.58 +/- 0.79 0.000% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HB THR 46 - HB3 HIS 122 17.72 +/- 0.72 0.000% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 1575 (2.76, 2.76, 31.73 ppm): 1 diagonal assignment: * HB3 HIS 122 - HB3 HIS 122 (1.00) kept Peak 1576 (4.38, 4.38, 55.67 ppm): 1 diagonal assignment: * HA LEU 123 - HA LEU 123 (1.00) kept Peak 1577 (1.68, 4.38, 55.67 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 199.7: * O T HB2 LEU 123 - HA LEU 123 2.96 +/- 0.09 99.525% * 98.5720% (1.00 10.00 6.00 199.69) = 99.999% kept T QD LYS+ 99 - HA LEU 123 9.43 +/- 0.89 0.121% * 0.4052% (0.41 10.00 0.02 0.02) = 0.001% HB2 LYS+ 121 - HA LEU 123 7.72 +/- 0.17 0.322% * 0.0304% (0.31 1.00 0.02 2.40) = 0.000% T QD LYS+ 106 - HA LEU 123 15.45 +/- 0.71 0.005% * 0.4419% (0.45 10.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA LEU 123 12.70 +/- 0.95 0.018% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 123 17.47 +/- 0.89 0.003% * 0.0910% (0.92 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 123 19.71 +/- 0.57 0.001% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HA LEU 123 18.37 +/- 0.67 0.002% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LEU 123 18.76 +/- 0.67 0.002% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 123 21.09 +/- 0.76 0.001% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 123 23.02 +/- 0.67 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LEU 123 26.01 +/- 0.77 0.000% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.07 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 = 5.86, residual support = 199.7: * O T HB3 LEU 123 - HA LEU 123 2.64 +/- 0.14 99.995% * 99.6484% (1.00 10.00 5.86 199.69) = 100.000% kept QB ALA 57 - HA LEU 123 15.50 +/- 0.60 0.003% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA LEU 123 19.65 +/- 1.71 0.001% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LEU 123 18.27 +/- 1.00 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LEU 123 20.21 +/- 0.62 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LEU 123 23.87 +/- 1.30 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1579 (1.85, 4.38, 55.67 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.42, residual support = 199.7: * O T HG LEU 123 - HA LEU 123 3.35 +/- 0.60 91.393% * 98.6685% (0.69 10.00 5.42 199.69) = 99.996% kept HG3 PRO 68 - HA LEU 123 9.32 +/- 2.17 1.398% * 0.1326% (0.92 1.00 0.02 0.02) = 0.002% QB LYS+ 66 - HA LEU 123 5.59 +/- 0.93 7.017% * 0.0222% (0.15 1.00 0.02 0.02) = 0.002% HB3 ASP- 105 - HA LEU 123 10.54 +/- 0.46 0.135% * 0.1200% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 123 14.50 +/- 0.43 0.019% * 0.0756% (0.53 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HA LEU 123 18.00 +/- 0.75 0.005% * 0.2516% (0.18 10.00 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 123 17.65 +/- 0.64 0.006% * 0.1288% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 123 16.64 +/- 0.75 0.009% * 0.0591% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LEU 123 15.63 +/- 0.63 0.012% * 0.0399% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 123 19.57 +/- 0.92 0.003% * 0.1043% (0.73 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LEU 123 23.43 +/- 0.99 0.001% * 0.1246% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 123 23.98 +/- 1.07 0.001% * 0.0987% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 123 27.91 +/- 0.56 0.000% * 0.0929% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LEU 123 28.03 +/- 0.58 0.000% * 0.0813% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.20 A, kept. Peak 1580 (0.86, 4.38, 55.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 199.7: * T QD1 LEU 123 - HA LEU 123 2.20 +/- 0.60 99.438% * 99.6081% (1.00 10.00 6.05 199.69) = 100.000% kept QG1 VAL 70 - HA LEU 123 6.86 +/- 0.75 0.289% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA LEU 123 8.06 +/- 0.97 0.246% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA LEU 123 10.80 +/- 0.70 0.019% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 123 14.29 +/- 0.94 0.005% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 123 14.36 +/- 1.03 0.003% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 3 structures by 0.13 A, kept. Peak 1581 (0.82, 4.38, 55.67 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 199.7: * T QD2 LEU 123 - HA LEU 123 2.91 +/- 0.16 99.847% * 99.9316% (1.00 10.00 4.76 199.69) = 100.000% kept HG3 LYS+ 121 - HA LEU 123 9.14 +/- 0.31 0.112% * 0.0486% (0.49 1.00 0.02 2.40) = 0.000% HB3 LEU 104 - HA LEU 123 10.80 +/- 0.70 0.041% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.16 A, kept. Peak 1582 (4.38, 1.68, 43.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 199.7: * O T HA LEU 123 - HB2 LEU 123 2.96 +/- 0.09 99.956% * 98.7431% (1.00 10.00 6.00 199.69) = 100.000% kept T HA LYS+ 99 - HB2 LEU 123 14.88 +/- 0.86 0.007% * 0.8565% (0.87 10.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 LEU 123 12.92 +/- 0.68 0.016% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 123 15.38 +/- 0.61 0.005% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 LEU 123 14.71 +/- 0.48 0.007% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 123 14.73 +/- 0.74 0.007% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 LEU 123 22.38 +/- 0.57 0.001% * 0.0953% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LEU 123 20.13 +/- 0.83 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 123 25.46 +/- 1.73 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1583 (1.68, 1.68, 43.16 ppm): 1 diagonal assignment: * HB2 LEU 123 - HB2 LEU 123 (1.00) kept Peak 1585 (1.85, 1.68, 43.16 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.32, residual support = 199.7: * O T HG LEU 123 - HB2 LEU 123 2.41 +/- 0.27 99.630% * 97.8726% (0.69 10.00 5.32 199.69) = 100.000% kept QB LYS+ 66 - HB2 LEU 123 7.02 +/- 0.80 0.325% * 0.0220% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 LEU 123 11.89 +/- 2.24 0.019% * 0.1315% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LEU 123 10.37 +/- 0.66 0.020% * 0.1190% (0.84 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 LEU 123 14.39 +/- 0.57 0.003% * 0.7496% (0.53 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HB2 LEU 123 17.48 +/- 0.50 0.001% * 0.3962% (0.28 10.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 LEU 123 18.11 +/- 0.76 0.001% * 0.1278% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 LEU 123 17.35 +/- 0.79 0.001% * 0.0586% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 LEU 123 21.63 +/- 0.81 0.000% * 0.1035% (0.73 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 LEU 123 17.48 +/- 0.71 0.001% * 0.0250% (0.18 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LEU 123 23.11 +/- 1.30 0.000% * 0.1236% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 LEU 123 23.23 +/- 0.92 0.000% * 0.0979% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 LEU 123 27.97 +/- 0.90 0.000% * 0.0922% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LEU 123 28.53 +/- 0.54 0.000% * 0.0807% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.03 A, kept. Peak 1586 (0.86, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.95, residual support = 199.7: * O T QD1 LEU 123 - HB2 LEU 123 2.79 +/- 0.30 99.741% * 99.6081% (1.00 10.00 5.95 199.69) = 100.000% kept QG1 VAL 70 - HB2 LEU 123 8.92 +/- 0.62 0.130% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 123 9.26 +/- 1.18 0.094% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 123 11.19 +/- 0.74 0.029% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 123 15.51 +/- 0.82 0.004% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 123 16.31 +/- 0.96 0.003% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.05 A, kept. Peak 1587 (0.82, 1.68, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 199.7: * O T QD2 LEU 123 - HB2 LEU 123 2.83 +/- 0.34 99.747% * 99.4960% (1.00 10.00 4.75 199.69) = 99.999% kept T HG3 LYS+ 121 - HB2 LEU 123 8.31 +/- 0.54 0.217% * 0.4843% (0.49 10.00 0.02 2.40) = 0.001% HB3 LEU 104 - HB2 LEU 123 11.19 +/- 0.74 0.036% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.08 A, kept. Peak 1594 (4.38, 1.85, 26.16 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 5.42, residual support = 199.7: * O T HA LEU 123 - HG LEU 123 3.35 +/- 0.60 99.806% * 99.5102% (0.69 10.00 5.42 199.69) = 100.000% kept HA ASP- 113 - HG LEU 123 12.16 +/- 0.91 0.074% * 0.0524% (0.36 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 123 13.65 +/- 0.53 0.032% * 0.0975% (0.67 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG LEU 123 12.68 +/- 0.72 0.047% * 0.0373% (0.26 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 123 15.16 +/- 1.05 0.017% * 0.0863% (0.60 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 123 14.79 +/- 0.74 0.018% * 0.0524% (0.36 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 123 22.42 +/- 0.88 0.002% * 0.0960% (0.66 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG LEU 123 18.99 +/- 1.13 0.004% * 0.0339% (0.23 1.00 0.02 0.02) = 0.000% HA SER 13 - HG LEU 123 24.49 +/- 1.99 0.001% * 0.0339% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1595 (1.68, 1.85, 26.16 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 5.32, residual support = 199.7: * O T HB2 LEU 123 - HG LEU 123 2.41 +/- 0.27 99.833% * 96.6014% (0.69 10.00 5.32 199.69) = 100.000% kept HB2 LYS+ 121 - HG LEU 123 7.25 +/- 0.46 0.140% * 0.0298% (0.21 1.00 0.02 2.40) = 0.000% T QD LYS+ 65 - HG LEU 123 12.29 +/- 1.09 0.010% * 0.3295% (0.23 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG LEU 123 17.22 +/- 1.22 0.001% * 0.8664% (0.62 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG LEU 123 11.50 +/- 0.92 0.012% * 0.0397% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG LEU 123 18.78 +/- 0.93 0.001% * 0.8917% (0.63 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HG LEU 123 19.13 +/- 0.48 0.000% * 0.9639% (0.69 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG LEU 123 15.15 +/- 0.95 0.002% * 0.0433% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG LEU 123 19.25 +/- 0.71 0.000% * 0.0625% (0.44 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG LEU 123 21.31 +/- 0.58 0.000% * 0.0774% (0.55 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG LEU 123 20.65 +/- 0.68 0.000% * 0.0547% (0.39 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG LEU 123 26.03 +/- 0.64 0.000% * 0.0397% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.02 A, kept. Peak 1596 (1.63, 1.85, 26.16 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 5.2, residual support = 199.7: * O T HB3 LEU 123 - HG LEU 123 2.71 +/- 0.19 99.990% * 97.8109% (0.69 10.00 5.20 199.69) = 100.000% kept T HD3 LYS+ 111 - HG LEU 123 17.84 +/- 0.85 0.001% * 0.8772% (0.62 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG LEU 123 21.24 +/- 1.44 0.001% * 0.9781% (0.69 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG LEU 123 14.00 +/- 0.45 0.006% * 0.0848% (0.60 1.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG LEU 123 21.60 +/- 1.30 0.000% * 0.1936% (0.14 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG LEU 123 17.68 +/- 1.08 0.002% * 0.0554% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.02 A, kept. Peak 1597 (1.85, 1.85, 26.16 ppm): 1 diagonal assignment: * HG LEU 123 - HG LEU 123 (0.47) kept Peak 1598 (0.86, 1.85, 26.16 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 5.62, residual support = 199.7: * O T QD1 LEU 123 - HG LEU 123 2.12 +/- 0.01 99.878% * 99.6081% (0.69 10.00 5.62 199.69) = 100.000% kept HB3 LEU 63 - HG LEU 123 7.85 +/- 1.26 0.091% * 0.0340% (0.23 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HG LEU 123 8.64 +/- 0.70 0.026% * 0.0919% (0.63 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HG LEU 123 11.96 +/- 0.66 0.003% * 0.0832% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 123 14.18 +/- 0.83 0.001% * 0.0832% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 123 15.76 +/- 1.06 0.001% * 0.0996% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1599 (0.82, 1.85, 26.16 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.44, residual support = 199.7: * O T QD2 LEU 123 - HG LEU 123 2.13 +/- 0.01 99.982% * 99.9316% (0.69 10.00 4.44 199.69) = 100.000% kept HG3 LYS+ 121 - HG LEU 123 9.32 +/- 0.38 0.015% * 0.0486% (0.33 1.00 0.02 2.40) = 0.000% HB3 LEU 104 - HG LEU 123 11.96 +/- 0.66 0.003% * 0.0198% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1600 (4.38, 0.86, 26.01 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 199.7: * T HA LEU 123 - QD1 LEU 123 2.20 +/- 0.60 99.843% * 99.5102% (1.00 10.00 6.05 199.69) = 100.000% kept HA ILE 56 - QD1 LEU 123 10.93 +/- 0.64 0.030% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QD1 LEU 123 10.56 +/- 0.75 0.048% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD1 LEU 123 9.96 +/- 0.62 0.054% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QD1 LEU 123 11.43 +/- 1.10 0.010% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD1 LEU 123 11.04 +/- 0.94 0.011% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD1 LEU 123 14.57 +/- 0.78 0.003% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD1 LEU 123 17.38 +/- 1.09 0.001% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 123 19.20 +/- 1.32 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1601 (1.68, 0.86, 26.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.95, residual support = 199.7: * O T HB2 LEU 123 - QD1 LEU 123 2.79 +/- 0.30 98.169% * 99.3293% (1.00 10.00 5.95 199.69) = 99.999% kept HB2 LYS+ 121 - QD1 LEU 123 5.70 +/- 0.16 1.529% * 0.0307% (0.31 1.00 0.02 2.40) = 0.000% QD LYS+ 99 - QD1 LEU 123 8.68 +/- 1.03 0.176% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QD1 LEU 123 9.57 +/- 0.67 0.079% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 123 12.01 +/- 0.61 0.020% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 123 14.86 +/- 0.99 0.006% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 123 14.48 +/- 0.47 0.006% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 123 15.42 +/- 0.46 0.004% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD1 LEU 123 14.73 +/- 0.69 0.006% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QD1 LEU 123 16.18 +/- 0.92 0.003% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 123 17.21 +/- 0.40 0.002% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD1 LEU 123 20.53 +/- 0.44 0.001% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.18 A, kept. Peak 1602 (1.63, 0.86, 26.01 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.82, residual support = 199.7: * O T HB3 LEU 123 - QD1 LEU 123 2.95 +/- 0.24 99.936% * 99.6484% (1.00 10.00 5.82 199.69) = 100.000% kept QB ALA 57 - QD1 LEU 123 11.13 +/- 0.44 0.038% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD1 LEU 123 13.64 +/- 0.89 0.012% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD1 LEU 123 14.96 +/- 0.62 0.006% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QD1 LEU 123 16.48 +/- 1.56 0.004% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QD1 LEU 123 17.60 +/- 1.21 0.003% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.34 A, kept. Peak 1603 (1.85, 0.86, 26.01 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.62, residual support = 199.7: * O T HG LEU 123 - QD1 LEU 123 2.12 +/- 0.01 94.837% * 98.8924% (0.69 10.00 5.62 199.69) = 99.999% kept QB LYS+ 66 - QD1 LEU 123 3.87 +/- 0.66 5.044% * 0.0222% (0.15 1.00 0.02 0.02) = 0.001% HG3 PRO 68 - QD1 LEU 123 8.52 +/- 1.94 0.072% * 0.1329% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD1 LEU 123 8.04 +/- 0.39 0.034% * 0.1203% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 LEU 123 11.07 +/- 0.26 0.005% * 0.0757% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD1 LEU 123 14.40 +/- 0.66 0.001% * 0.1291% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 123 13.43 +/- 0.75 0.002% * 0.0592% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 41 - QD1 LEU 123 12.90 +/- 0.93 0.002% * 0.0400% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD1 LEU 123 12.78 +/- 0.65 0.002% * 0.0252% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 LEU 123 16.38 +/- 1.02 0.000% * 0.1045% (0.73 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 LEU 123 17.24 +/- 0.97 0.000% * 0.1249% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 LEU 123 17.75 +/- 0.85 0.000% * 0.0989% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 LEU 123 21.66 +/- 0.45 0.000% * 0.0931% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 LEU 123 22.05 +/- 0.36 0.000% * 0.0815% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1604 (0.86, 0.86, 26.01 ppm): 1 diagonal assignment: * QD1 LEU 123 - QD1 LEU 123 (1.00) kept Peak 1605 (0.82, 0.86, 26.01 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 199.7: * O T QD2 LEU 123 - QD1 LEU 123 2.11 +/- 0.02 99.931% * 99.7540% (1.00 10.00 4.92 199.69) = 100.000% kept T HB3 LEU 104 - QD1 LEU 123 9.15 +/- 0.75 0.017% * 0.1974% (0.20 10.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD1 LEU 123 7.50 +/- 0.24 0.052% * 0.0486% (0.49 1.00 0.02 2.40) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1606 (4.38, 0.82, 23.66 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 199.7: * T HA LEU 123 - QD2 LEU 123 2.91 +/- 0.16 99.867% * 99.5102% (1.00 10.00 4.76 199.69) = 100.000% kept HA ILE 56 - QD2 LEU 123 12.18 +/- 0.55 0.020% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD2 LEU 123 10.64 +/- 0.74 0.050% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 123 11.30 +/- 0.40 0.032% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QD2 LEU 123 13.55 +/- 0.85 0.011% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD2 LEU 123 13.08 +/- 0.67 0.013% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 123 15.49 +/- 0.56 0.005% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD2 LEU 123 19.36 +/- 0.81 0.001% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 123 19.83 +/- 1.38 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.08 A, kept. Peak 1607 (1.68, 0.82, 23.66 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 199.7: * O T HB2 LEU 123 - QD2 LEU 123 2.83 +/- 0.34 99.563% * 99.0560% (1.00 10.00 4.75 199.69) = 99.999% kept T HB2 LYS+ 121 - QD2 LEU 123 7.84 +/- 0.13 0.266% * 0.3057% (0.31 10.00 0.02 2.40) = 0.001% QD LYS+ 65 - QD2 LEU 123 9.58 +/- 0.78 0.090% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 123 10.36 +/- 0.78 0.057% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 123 15.73 +/- 0.69 0.004% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 123 14.15 +/- 0.68 0.008% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 123 16.85 +/- 0.82 0.003% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 123 17.01 +/- 0.40 0.003% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD2 LEU 123 16.74 +/- 0.63 0.003% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QD2 LEU 123 17.71 +/- 0.65 0.002% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 123 19.07 +/- 0.42 0.001% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD2 LEU 123 22.81 +/- 0.49 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.44 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 = 199.7: * O T HB3 LEU 123 - QD2 LEU 123 2.32 +/- 0.38 99.988% * 99.6484% (1.00 10.00 4.51 199.69) = 100.000% kept QB ALA 57 - QD2 LEU 123 11.96 +/- 0.50 0.008% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 123 16.32 +/- 0.34 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD2 LEU 123 15.33 +/- 1.02 0.002% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QD2 LEU 123 17.85 +/- 1.39 0.001% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QD2 LEU 123 18.45 +/- 1.23 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1609 (1.85, 0.82, 23.66 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 4.44, residual support = 199.7: * O T HG LEU 123 - QD2 LEU 123 2.13 +/- 0.01 95.322% * 98.6685% (0.69 10.00 4.44 199.69) = 99.999% kept QB LYS+ 66 - QD2 LEU 123 3.92 +/- 0.67 4.616% * 0.0222% (0.15 1.00 0.02 0.02) = 0.001% HG3 PRO 68 - QD2 LEU 123 8.57 +/- 1.61 0.050% * 0.1326% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD2 LEU 123 10.47 +/- 0.37 0.007% * 0.1200% (0.84 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD2 LEU 123 14.20 +/- 0.49 0.001% * 0.2516% (0.18 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD2 LEU 123 13.23 +/- 0.31 0.002% * 0.0756% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD2 LEU 123 16.85 +/- 0.56 0.000% * 0.1288% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 123 15.91 +/- 0.67 0.001% * 0.0591% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 41 - QD2 LEU 123 15.00 +/- 0.74 0.001% * 0.0399% (0.28 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD2 LEU 123 18.20 +/- 0.99 0.000% * 0.1246% (0.87 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD2 LEU 123 17.88 +/- 0.85 0.000% * 0.1043% (0.73 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 123 19.11 +/- 0.82 0.000% * 0.0987% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD2 LEU 123 23.87 +/- 0.66 0.000% * 0.0929% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD2 LEU 123 24.01 +/- 0.47 0.000% * 0.0813% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1610 (0.86, 0.82, 23.66 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 199.7: * O T QD1 LEU 123 - QD2 LEU 123 2.11 +/- 0.02 99.814% * 99.6081% (1.00 10.00 4.92 199.69) = 100.000% kept QG1 VAL 70 - QD2 LEU 123 7.32 +/- 0.69 0.068% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 123 7.08 +/- 0.95 0.108% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 123 11.42 +/- 0.59 0.004% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD2 LEU 123 12.07 +/- 0.61 0.003% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 123 13.29 +/- 0.90 0.002% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1611 (0.82, 0.82, 23.66 ppm): 1 diagonal assignment: * QD2 LEU 123 - QD2 LEU 123 (1.00) kept Peak 1612 (4.11, 4.11, 54.16 ppm): 2 diagonal assignments: * HA ALA 124 - HA ALA 124 (1.00) kept HA ALA 34 - HA ALA 34 (0.04) kept Peak 1614 (1.35, 4.11, 54.16 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 9.46: * O T QB ALA 124 - HA ALA 124 2.13 +/- 0.01 99.809% * 95.0497% (1.00 10.00 1.00 9.46) = 100.000% kept T HB2 LEU 31 - HA ALA 34 7.82 +/- 0.12 0.041% * 0.1424% (0.07 10.00 0.02 5.02) = 0.000% HG2 LYS+ 38 - HA ALA 34 6.77 +/- 0.39 0.104% * 0.0049% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 124 13.29 +/- 1.14 0.002% * 0.1705% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 34 10.74 +/- 0.86 0.007% * 0.0216% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 124 12.80 +/- 1.04 0.002% * 0.0587% (0.31 1.00 0.02 0.02) = 0.000% T QB ALA 124 - HA ALA 34 16.61 +/- 1.60 0.001% * 0.2201% (0.12 10.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 34 9.52 +/- 0.64 0.014% * 0.0068% (0.04 1.00 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 34 17.17 +/- 0.45 0.000% * 0.2032% (0.11 10.00 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 124 24.76 +/- 0.70 0.000% * 1.7548% (0.92 10.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 124 18.06 +/- 1.07 0.000% * 0.1863% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 34 9.58 +/- 0.50 0.013% * 0.0039% (0.02 1.00 0.02 0.02) = 0.000% T HB2 LEU 31 - HA ALA 124 25.14 +/- 1.29 0.000% * 1.2298% (0.65 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 124 20.22 +/- 1.20 0.000% * 0.1835% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 124 17.82 +/- 0.78 0.000% * 0.0648% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 34 15.53 +/- 0.82 0.001% * 0.0197% (0.10 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 34 15.80 +/- 0.51 0.001% * 0.0212% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 124 22.89 +/- 0.88 0.000% * 0.1705% (0.90 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 124 18.76 +/- 1.03 0.000% * 0.0376% (0.20 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 34 13.38 +/- 1.29 0.002% * 0.0044% (0.02 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 124 22.64 +/- 0.94 0.000% * 0.1076% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 34 17.62 +/- 0.68 0.000% * 0.0176% (0.09 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 124 20.61 +/- 1.15 0.000% * 0.0423% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 124 20.99 +/- 0.68 0.000% * 0.0474% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 124 21.49 +/- 1.30 0.000% * 0.0333% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 34 17.50 +/- 0.55 0.000% * 0.0075% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 124 29.65 +/- 1.32 0.000% * 0.1522% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 34 21.98 +/- 0.55 0.000% * 0.0197% (0.10 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 34 27.15 +/- 0.55 0.000% * 0.0125% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 34 28.26 +/- 0.47 0.000% * 0.0055% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1629 (1.35, 1.35, 20.20 ppm): 1 diagonal assignment: * QB ALA 124 - QB ALA 124 (1.00) kept Peak 1630 (4.11, 1.35, 20.20 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 9.46: * O T HA ALA 124 - QB ALA 124 2.13 +/- 0.01 99.997% * 97.7043% (1.00 10.00 1.00 9.46) = 100.000% kept T HA ALA 34 - QB ALA 124 16.61 +/- 1.60 0.001% * 0.6666% (0.34 10.00 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 124 13.75 +/- 0.59 0.001% * 0.0951% (0.49 1.00 0.02 0.02) = 0.000% T HA ASN 28 - QB ALA 124 22.90 +/- 1.41 0.000% * 1.0281% (0.53 10.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 124 21.44 +/- 0.97 0.000% * 0.1915% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 124 20.28 +/- 1.40 0.000% * 0.1264% (0.65 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 124 17.11 +/- 1.09 0.000% * 0.0387% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 124 27.51 +/- 1.05 0.000% * 0.1493% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1633 (1.63, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.66, residual support = 199.7: * O T HB3 LEU 123 - HB2 LEU 123 1.75 +/- 0.00 100.000% * 97.4949% (1.00 10.00 5.66 199.69) = 100.000% kept T HD3 LYS+ 111 - HB2 LEU 123 18.48 +/- 0.68 0.000% * 0.8744% (0.90 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB2 LEU 123 19.30 +/- 0.95 0.000% * 0.5520% (0.57 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LEU 123 21.78 +/- 1.62 0.000% * 0.9749% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 57 - HB2 LEU 123 15.63 +/- 0.53 0.000% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 LEU 123 23.46 +/- 1.49 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1634 (1.63, 1.63, 43.16 ppm): 1 diagonal assignment: * HB3 LEU 123 - HB3 LEU 123 (1.00) kept Peak 1635 (1.68, 1.63, 43.16 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 5.66, residual support = 199.7: O T HB2 LEU 123 - HB3 LEU 123 1.75 +/- 0.00 99.979% * 96.4170% (0.99 10.00 5.66 199.69) = 100.000% kept HB2 LYS+ 121 - HB3 LEU 123 7.71 +/- 0.74 0.018% * 0.0365% (0.38 1.00 0.02 2.40) = 0.000% T QD LYS+ 65 - HB3 LEU 123 13.67 +/- 0.91 0.000% * 0.3999% (0.41 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HB3 LEU 123 18.76 +/- 0.98 0.000% * 0.9388% (0.97 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 123 11.13 +/- 0.78 0.002% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 123 18.85 +/- 0.54 0.000% * 0.8125% (0.84 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LEU 123 20.32 +/- 0.70 0.000% * 0.6293% (0.65 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 123 16.00 +/- 1.02 0.000% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HB3 LEU 123 27.56 +/- 0.82 0.000% * 0.4735% (0.49 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 123 21.29 +/- 0.77 0.000% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB3 LEU 123 20.69 +/- 0.68 0.000% * 0.0551% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 123 23.28 +/- 0.86 0.000% * 0.0706% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1636 (0.86, 1.63, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.82, residual support = 199.7: * O T QD1 LEU 123 - HB3 LEU 123 2.95 +/- 0.24 99.682% * 99.6081% (1.00 10.00 5.82 199.69) = 100.000% kept QG1 VAL 70 - HB3 LEU 123 8.91 +/- 0.74 0.159% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB3 LEU 123 9.55 +/- 1.00 0.125% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 123 11.95 +/- 0.84 0.025% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB3 LEU 123 16.35 +/- 1.05 0.004% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB3 LEU 123 15.65 +/- 0.73 0.005% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.11 A, kept. Peak 1637 (0.82, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.51, residual support = 199.7: * O T QD2 LEU 123 - HB3 LEU 123 2.32 +/- 0.38 99.902% * 99.9316% (1.00 10.00 4.51 199.69) = 100.000% kept HG3 LYS+ 121 - HB3 LEU 123 9.24 +/- 0.73 0.084% * 0.0486% (0.49 1.00 0.02 2.40) = 0.000% HB3 LEU 104 - HB3 LEU 123 11.95 +/- 0.84 0.014% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.03 A, kept. Peak 1638 (1.85, 1.63, 43.16 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.2, residual support = 199.7: * O T HG LEU 123 - HB3 LEU 123 2.71 +/- 0.19 99.165% * 95.7694% (0.69 10.00 5.20 199.69) = 99.999% kept T HG3 PRO 68 - HB3 LEU 123 11.35 +/- 2.08 0.051% * 1.2870% (0.92 10.00 0.02 0.02) = 0.001% QB LYS+ 66 - HB3 LEU 123 6.69 +/- 0.88 0.756% * 0.0215% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 LEU 123 11.28 +/- 0.81 0.020% * 0.1165% (0.84 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HB3 LEU 123 21.71 +/- 0.92 0.000% * 1.0124% (0.73 10.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB3 LEU 123 23.50 +/- 1.12 0.000% * 1.2094% (0.87 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 LEU 123 15.20 +/- 0.71 0.003% * 0.0734% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB3 LEU 123 18.91 +/- 0.85 0.001% * 0.1250% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 LEU 123 18.09 +/- 0.89 0.001% * 0.0573% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB3 LEU 123 17.84 +/- 0.66 0.001% * 0.0388% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 LEU 123 18.09 +/- 0.71 0.001% * 0.0244% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 LEU 123 23.88 +/- 1.15 0.000% * 0.0958% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 LEU 123 28.76 +/- 0.76 0.000% * 0.0902% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 LEU 123 29.12 +/- 0.67 0.000% * 0.0789% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1639 (4.38, 1.63, 43.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 199.7: * O T HA LEU 123 - HB3 LEU 123 2.64 +/- 0.14 99.981% * 99.5102% (1.00 10.00 5.86 199.69) = 100.000% kept HA ASP- 113 - HB3 LEU 123 13.66 +/- 0.65 0.006% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 LEU 123 15.28 +/- 0.79 0.003% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 123 15.90 +/- 0.74 0.002% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 LEU 123 15.02 +/- 0.65 0.003% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 123 14.88 +/- 0.73 0.003% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 LEU 123 22.65 +/- 0.72 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LEU 123 19.91 +/- 0.84 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 123 25.11 +/- 1.79 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1657 (1.50, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.55, residual support = 320.4: * O HD2 LYS+ 121 - HD3 LYS+ 121 1.75 +/- 0.00 98.962% * 98.3233% (1.00 5.55 320.43) = 99.999% kept O HB3 LYS+ 121 - HD3 LYS+ 121 3.82 +/- 0.25 1.007% * 0.1093% (0.31 0.02 320.43) = 0.001% HG LEU 104 - HD3 LYS+ 121 9.00 +/- 2.09 0.027% * 0.1093% (0.31 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 121 12.44 +/- 2.26 0.002% * 0.0620% (0.18 0.02 0.02) = 0.000% QD LYS+ 66 - HD3 LYS+ 121 14.41 +/- 1.08 0.000% * 0.2836% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 111 - HD3 LYS+ 121 12.20 +/- 0.79 0.001% * 0.0789% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD3 LYS+ 121 19.18 +/- 1.25 0.000% * 0.3510% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD3 LYS+ 121 20.24 +/- 1.70 0.000% * 0.2707% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 121 21.94 +/- 1.67 0.000% * 0.3418% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD3 LYS+ 121 19.88 +/- 1.35 0.000% * 0.0701% (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 = 320.4: * O HG2 LYS+ 121 - HD3 LYS+ 121 2.74 +/- 0.31 99.677% * 99.1172% (1.00 6.28 320.43) = 99.999% kept QG2 VAL 107 - HD3 LYS+ 121 8.68 +/- 0.37 0.129% * 0.2913% (0.92 0.02 0.02) = 0.000% HG13 ILE 119 - HD3 LYS+ 121 9.12 +/- 0.97 0.141% * 0.0974% (0.31 0.02 1.13) = 0.000% HG13 ILE 103 - HD3 LYS+ 121 11.27 +/- 1.66 0.052% * 0.1536% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HD3 LYS+ 121 21.10 +/- 1.59 0.001% * 0.2527% (0.80 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 121 21.16 +/- 1.82 0.001% * 0.0878% (0.28 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.02 A, kept. Peak 1660 (0.80, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 320.4: * O T HG3 LYS+ 121 - HD3 LYS+ 121 2.47 +/- 0.27 99.944% * 98.9917% (1.00 10.00 5.98 320.43) = 100.000% kept T QD1 ILE 56 - HD3 LYS+ 121 11.45 +/- 0.56 0.012% * 0.6004% (0.61 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - HD3 LYS+ 121 9.57 +/- 0.49 0.041% * 0.0482% (0.49 1.00 0.02 2.40) = 0.000% T QD2 LEU 73 - HD3 LYS+ 121 15.01 +/- 1.69 0.002% * 0.3377% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 121 21.42 +/- 1.84 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.06 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 = 7.08, residual support = 320.4: * O HB2 LYS+ 121 - HD3 LYS+ 121 3.09 +/- 0.25 99.650% * 97.8576% (1.00 1.00 7.08 320.43) = 100.000% kept HB2 LEU 123 - HD3 LYS+ 121 8.66 +/- 0.95 0.297% * 0.0854% (0.31 1.00 0.02 2.40) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 121 14.24 +/- 1.39 0.015% * 0.7690% (0.28 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HD3 LYS+ 121 13.28 +/- 1.90 0.023% * 0.1455% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HD3 LYS+ 121 18.48 +/- 1.48 0.002% * 0.2760% (1.00 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 LYS+ 121 18.75 +/- 1.74 0.002% * 0.2480% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 57 - HD3 LYS+ 121 16.61 +/- 0.83 0.004% * 0.0854% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD3 LYS+ 121 19.13 +/- 1.40 0.002% * 0.1677% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 121 18.41 +/- 0.57 0.002% * 0.0943% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 121 23.25 +/- 1.91 0.001% * 0.2711% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.01 A, kept. Peak 1662 (2.75, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.85, residual support = 320.4: * O QE LYS+ 121 - HD3 LYS+ 121 2.44 +/- 0.14 99.782% * 99.2791% (1.00 5.85 320.43) = 99.999% kept HB3 HIS 122 - HD3 LYS+ 121 7.42 +/- 1.13 0.218% * 0.2834% (0.84 0.02 52.03) = 0.001% HG2 GLN 30 - HD3 LYS+ 121 24.24 +/- 1.92 0.000% * 0.2331% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 121 25.54 +/- 1.82 0.000% * 0.1521% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 121 28.03 +/- 1.27 0.000% * 0.0524% (0.15 0.02 0.02) = 0.000% Distance limit 3.72 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 = 6.73, residual support = 320.4: * T HA LYS+ 121 - HD3 LYS+ 121 4.29 +/- 0.58 77.901% * 99.1042% (1.00 10.00 6.73 320.43) = 99.977% kept QB SER 117 - HD3 LYS+ 121 5.89 +/- 1.54 19.033% * 0.0828% (0.84 1.00 0.02 0.02) = 0.020% HA ALA 120 - HD3 LYS+ 121 7.64 +/- 0.62 2.746% * 0.0757% (0.76 1.00 0.02 1.52) = 0.003% T HA LYS+ 65 - HD3 LYS+ 121 18.75 +/- 1.57 0.024% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HD3 LYS+ 121 13.45 +/- 1.49 0.229% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 121 16.26 +/- 1.06 0.046% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 121 21.78 +/- 1.94 0.009% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 121 22.13 +/- 1.11 0.007% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 121 25.30 +/- 0.45 0.002% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 121 25.83 +/- 0.91 0.002% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 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 = 7.73, residual support = 320.4: * O T HG2 LYS+ 121 - HB3 LYS+ 121 2.80 +/- 0.08 99.665% * 99.7211% (0.84 10.00 7.73 320.43) = 100.000% kept QG2 VAL 107 - HB3 LYS+ 121 8.94 +/- 0.30 0.100% * 0.0921% (0.77 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB3 LYS+ 121 7.99 +/- 0.41 0.204% * 0.0308% (0.26 1.00 0.02 1.13) = 0.000% HG13 ILE 103 - HB3 LYS+ 121 11.12 +/- 0.99 0.030% * 0.0485% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB3 LYS+ 121 20.18 +/- 0.86 0.001% * 0.0799% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB3 LYS+ 121 20.20 +/- 1.50 0.001% * 0.0277% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.01 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 = 7.05, residual support = 320.4: * O T HG3 LYS+ 121 - HB3 LYS+ 121 2.28 +/- 0.02 99.945% * 99.5295% (0.84 10.00 7.05 320.43) = 100.000% kept QD2 LEU 123 - HB3 LYS+ 121 8.23 +/- 0.19 0.046% * 0.0484% (0.41 1.00 0.02 2.40) = 0.000% T QD2 LEU 73 - HB3 LYS+ 121 13.98 +/- 1.61 0.003% * 0.3395% (0.28 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LYS+ 121 11.45 +/- 0.46 0.006% * 0.0604% (0.51 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB3 LYS+ 121 20.49 +/- 1.81 0.000% * 0.0222% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1669 (1.66, 1.52, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 8.84, residual support = 320.4: * O T HB2 LYS+ 121 - HB3 LYS+ 121 1.75 +/- 0.00 99.972% * 97.1314% (0.84 10.00 8.84 320.43) = 100.000% kept HB2 LEU 123 - HB3 LYS+ 121 7.03 +/- 0.58 0.027% * 0.0300% (0.26 1.00 0.02 2.40) = 0.000% T QD LYS+ 102 - HB3 LYS+ 121 13.03 +/- 1.22 0.001% * 0.5110% (0.44 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 121 17.19 +/- 0.81 0.000% * 0.9692% (0.83 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LYS+ 121 17.59 +/- 1.17 0.000% * 0.8711% (0.75 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB3 LYS+ 121 15.51 +/- 0.64 0.000% * 0.2701% (0.23 10.00 0.02 0.02) = 0.000% QB ALA 57 - HB3 LYS+ 121 16.14 +/- 0.27 0.000% * 0.0300% (0.26 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB3 LYS+ 121 18.30 +/- 1.21 0.000% * 0.0589% (0.51 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 121 18.62 +/- 0.61 0.000% * 0.0331% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 121 22.95 +/- 1.10 0.000% * 0.0952% (0.82 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1670 (2.75, 1.52, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.811, support = 6.69, residual support = 273.4: * QE LYS+ 121 - HB3 LYS+ 121 4.11 +/- 0.39 74.542% * 60.8175% (0.84 1.00 7.01 320.43) = 82.460% kept HB3 HIS 122 - HB3 LYS+ 121 5.28 +/- 1.15 25.453% * 37.8856% (0.70 1.00 5.23 52.03) = 17.540% kept T HG2 GLN 30 - HB3 LYS+ 121 23.03 +/- 1.31 0.002% * 1.1923% (0.57 10.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB3 LYS+ 121 24.73 +/- 1.44 0.002% * 0.0778% (0.37 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB3 LYS+ 121 27.79 +/- 0.96 0.001% * 0.0268% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.02 A, kept. Peak 1671 (3.94, 1.52, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 8.23, residual support = 320.4: * O T HA LYS+ 121 - HB3 LYS+ 121 2.67 +/- 0.26 98.907% * 99.1042% (0.84 10.00 8.23 320.43) = 99.999% kept HA ALA 120 - HB3 LYS+ 121 6.24 +/- 0.14 0.683% * 0.0757% (0.64 1.00 0.02 1.52) = 0.001% QB SER 117 - HB3 LYS+ 121 6.81 +/- 0.50 0.391% * 0.0828% (0.70 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HB3 LYS+ 121 17.11 +/- 0.84 0.002% * 0.3381% (0.28 10.00 0.02 0.02) = 0.000% HA PHE 60 - HB3 LYS+ 121 12.32 +/- 0.60 0.013% * 0.0276% (0.23 1.00 0.02 0.02) = 0.000% HB THR 94 - HB3 LYS+ 121 16.37 +/- 0.79 0.002% * 0.0982% (0.83 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LYS+ 121 19.92 +/- 1.76 0.001% * 0.0407% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LYS+ 121 25.37 +/- 0.61 0.000% * 0.0982% (0.83 1.00 0.02 0.02) = 0.000% QB SER 85 - HB3 LYS+ 121 22.40 +/- 0.84 0.000% * 0.0407% (0.34 1.00 0.02 0.02) = 0.000% QB SER 48 - HB3 LYS+ 121 25.73 +/- 0.72 0.000% * 0.0937% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.794, support = 8.66, residual support = 320.4: * O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 73.381% * 55.3563% (0.84 10.00 8.84 320.43) = 78.071% kept O T HD2 LYS+ 121 - HB2 LYS+ 121 2.09 +/- 0.13 26.613% * 42.8727% (0.65 10.00 8.00 320.43) = 21.929% kept T QD LYS+ 66 - HB2 LYS+ 121 12.45 +/- 0.80 0.001% * 0.6396% (0.97 10.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 LYS+ 121 8.82 +/- 0.55 0.005% * 0.0554% (0.84 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 11.90 +/- 0.37 0.001% * 0.0481% (0.73 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 17.06 +/- 0.57 0.000% * 0.3752% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 18.32 +/- 0.73 0.000% * 0.4552% (0.69 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 18.69 +/- 0.79 0.000% * 0.1653% (0.25 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 20.93 +/- 0.54 0.000% * 0.0323% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1674 (1.52, 3.94, 58.66 ppm): 18 chemical-shift based assignments, quality = 0.797, support = 8.1, residual support = 316.8: * O T HB3 LYS+ 121 - HA LYS+ 121 2.67 +/- 0.26 57.374% * 52.0655% (0.84 10.00 8.23 320.43) = 86.794% kept T HD2 LYS+ 121 - HA LYS+ 121 3.77 +/- 0.33 9.424% * 40.3240% (0.65 10.00 7.61 320.43) = 11.042% kept O T HG2 LYS+ 65 - HA LYS+ 65 3.06 +/- 0.50 32.455% * 2.2150% (0.04 10.00 5.27 160.02) = 2.089% kept T QD LYS+ 66 - HA LYS+ 65 5.81 +/- 0.40 0.691% * 3.7757% (0.06 10.00 5.45 26.25) = 0.076% T QD LYS+ 66 - HA LYS+ 121 12.15 +/- 0.86 0.007% * 0.6016% (0.97 10.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 9.75 +/- 0.67 0.028% * 0.0521% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.87 +/- 0.66 0.001% * 0.3529% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 12.63 +/- 0.89 0.006% * 0.0269% (0.04 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.52 +/- 0.73 0.000% * 0.4282% (0.69 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.32 +/- 0.35 0.003% * 0.0453% (0.73 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 17.11 +/- 0.84 0.001% * 0.0327% (0.05 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 17.38 +/- 1.62 0.001% * 0.0253% (0.04 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.21 +/- 0.90 0.007% * 0.0010% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.56 +/- 0.56 0.000% * 0.0303% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 20.77 +/- 0.78 0.000% * 0.0155% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.66 +/- 0.55 0.001% * 0.0019% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 18.06 +/- 0.69 0.001% * 0.0033% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.97 +/- 0.43 0.000% * 0.0028% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1675 (1.41, 3.94, 58.66 ppm): 28 chemical-shift based assignments, quality = 0.932, support = 6.63, residual support = 309.4: * T HD3 LYS+ 121 - HA LYS+ 121 4.29 +/- 0.58 14.156% * 97.6597% (1.00 10.00 6.73 320.43) = 93.149% kept O T HG3 LYS+ 65 - HA LYS+ 65 2.77 +/- 0.64 83.814% * 1.2130% (0.01 10.00 5.27 160.02) = 6.850% kept QB ALA 61 - HA LYS+ 65 6.06 +/- 0.31 1.473% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 13.17 +/- 0.52 0.011% * 0.0847% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 65 7.13 +/- 0.35 0.396% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 121 12.62 +/- 1.23 0.017% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 18.24 +/- 0.69 0.002% * 0.1933% (0.20 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 12.79 +/- 0.61 0.013% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 121 15.73 +/- 0.36 0.004% * 0.0514% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 121 15.07 +/- 0.34 0.005% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 12.84 +/- 0.59 0.015% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 23.38 +/- 1.49 0.000% * 0.2435% (0.25 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 18.75 +/- 1.57 0.001% * 0.0613% (0.06 10.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 65 11.98 +/- 0.90 0.022% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 21.78 +/- 0.72 0.001% * 0.0974% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 65 10.57 +/- 0.48 0.045% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 17.43 +/- 1.20 0.002% * 0.0153% (0.02 10.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 121 22.73 +/- 0.89 0.000% * 0.0592% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 14.86 +/- 1.04 0.006% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 16.25 +/- 0.74 0.003% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 25.17 +/- 1.89 0.000% * 0.0592% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 121 26.49 +/- 0.89 0.000% * 0.0942% (0.97 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 19.94 +/- 0.90 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 65 16.68 +/- 0.57 0.003% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 14.00 +/- 0.72 0.009% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 121 26.69 +/- 1.24 0.000% * 0.0475% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 65 22.97 +/- 1.00 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 65 21.88 +/- 0.90 0.001% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.05 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 = 5.98, residual support = 229.8: * O T HB2 LEU 115 - HB3 LEU 115 1.75 +/- 0.00 99.871% * 98.6779% (1.00 10.00 5.98 229.83) = 100.000% kept QB GLU- 114 - HB3 LEU 115 5.68 +/- 0.37 0.096% * 0.0305% (0.31 1.00 0.02 16.89) = 0.000% T HB2 LEU 67 - HB3 LEU 40 8.21 +/- 1.32 0.016% * 0.0927% (0.09 10.00 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 115 8.51 +/- 0.71 0.009% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 13.28 +/- 0.53 0.001% * 0.7902% (0.80 10.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 12.00 +/- 0.55 0.001% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 40 11.38 +/- 2.37 0.005% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 13.91 +/- 1.10 0.000% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HB3 LEU 40 17.67 +/- 0.62 0.000% * 0.1158% (0.12 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 115 18.04 +/- 1.06 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 115 17.39 +/- 0.49 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 14.29 +/- 1.95 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 40 12.88 +/- 0.86 0.001% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 40 16.52 +/- 0.55 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 40 20.99 +/- 0.70 0.000% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 25.72 +/- 0.66 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1695 (1.46, 1.46, 42.01 ppm): 2 diagonal assignments: * HB3 LEU 115 - HB3 LEU 115 (1.00) kept HB3 LEU 40 - HB3 LEU 40 (0.04) kept Peak 1704 (2.43, 2.43, 41.54 ppm): 2 diagonal assignments: * QE LYS+ 112 - QE LYS+ 112 (0.70) kept HB3 ASP- 62 - HB3 ASP- 62 (0.07) kept Peak 1709 (1.37, 1.19, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 7.15, residual support = 238.4: * O T HB2 LYS+ 112 - HB3 LYS+ 112 1.75 +/- 0.00 99.997% * 98.3538% (1.00 10.00 7.15 238.41) = 100.000% kept T HB VAL 42 - HB3 LYS+ 112 17.41 +/- 0.77 0.000% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LYS+ 112 10.88 +/- 0.65 0.002% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LYS+ 112 16.86 +/- 0.36 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HB3 LYS+ 112 17.67 +/- 1.47 0.000% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 112 14.89 +/- 1.16 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 112 16.82 +/- 0.69 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 112 18.63 +/- 0.61 0.000% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HB3 LYS+ 112 22.20 +/- 1.06 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 112 20.96 +/- 0.94 0.000% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB3 LYS+ 112 20.26 +/- 0.47 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HB3 LYS+ 112 26.97 +/- 1.07 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HB3 LYS+ 112 30.00 +/- 1.02 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB3 LYS+ 112 28.92 +/- 1.43 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.43 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 = 4.57, residual support = 238.4: * O HD2 LYS+ 112 - HD3 LYS+ 112 1.75 +/- 0.00 83.345% * 50.2335% (0.95 4.37 238.41) = 83.645% kept O HB3 LYS+ 112 - HD3 LYS+ 112 2.58 +/- 0.66 16.639% * 49.1967% (0.72 5.59 238.41) = 16.355% kept HG3 LYS+ 111 - HD3 LYS+ 112 8.52 +/- 1.38 0.015% * 0.0864% (0.36 0.02 26.94) = 0.000% QG2 THR 94 - HD3 LYS+ 112 13.39 +/- 0.79 0.000% * 0.1843% (0.76 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 112 24.12 +/- 1.24 0.000% * 0.2281% (0.94 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 112 20.29 +/- 1.07 0.000% * 0.0710% (0.29 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1717 (1.11, 1.11, 29.98 ppm): 1 diagonal assignment: * HD3 LYS+ 112 - HD3 LYS+ 112 (0.89) kept Peak 1724 (2.02, 1.53, 33.52 ppm): 12 chemical-shift based assignments, quality = 0.993, support = 6.64, residual support = 309.6: * O HB2 LYS+ 111 - HB3 LYS+ 111 1.75 +/- 0.00 78.463% * 92.5576% (1.00 6.74 314.89) = 98.300% kept QB GLU- 114 - HB3 LYS+ 111 2.48 +/- 0.73 21.534% * 5.8338% (0.57 0.75 4.94) = 1.700% kept HB ILE 119 - HB3 LYS+ 111 9.73 +/- 0.33 0.003% * 0.0612% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LYS+ 111 23.14 +/- 0.86 0.000% * 0.2723% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - HB3 LYS+ 111 24.54 +/- 0.73 0.000% * 0.2723% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 LYS+ 111 24.32 +/- 0.64 0.000% * 0.2384% (0.87 0.02 0.02) = 0.000% HB ILE 19 - HB3 LYS+ 111 22.22 +/- 0.34 0.000% * 0.1337% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LYS+ 111 23.66 +/- 1.27 0.000% * 0.1130% (0.41 0.02 0.02) = 0.000% HG3 GLN 30 - HB3 LYS+ 111 25.57 +/- 0.75 0.000% * 0.1337% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LYS+ 111 30.23 +/- 0.52 0.000% * 0.2464% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 LYS+ 111 24.20 +/- 0.55 0.000% * 0.0612% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 LYS+ 111 25.53 +/- 0.28 0.000% * 0.0764% (0.28 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 1725 (1.53, 1.53, 33.52 ppm): 1 diagonal assignment: * HB3 LYS+ 111 - HB3 LYS+ 111 (1.00) kept Peak 1743 (1.09, 1.09, 22.46 ppm): 2 diagonal assignments: * QG1 VAL 107 - QG1 VAL 107 (1.00) kept QG2 VAL 24 - QG2 VAL 24 (0.06) kept Peak 1745 (1.15, 1.15, 21.16 ppm): 1 diagonal assignment: * QG2 VAL 107 - QG2 VAL 107 (1.00) kept Peak 1747 (1.09, 4.48, 62.32 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 55.0: * O T QG1 VAL 107 - HA VAL 107 2.27 +/- 0.04 99.962% * 99.5482% (1.00 10.00 3.63 55.02) = 100.000% kept HD3 LYS+ 112 - HA VAL 107 11.66 +/- 0.72 0.006% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 9.27 +/- 0.54 0.023% * 0.0154% (0.15 1.00 0.02 0.23) = 0.000% HG LEU 63 - HA VAL 107 10.95 +/- 0.64 0.008% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% T QG2 VAL 24 - HA VAL 107 18.23 +/- 0.44 0.000% * 0.2482% (0.25 10.00 0.02 0.02) = 0.000% QG1 VAL 24 - HA VAL 107 19.35 +/- 0.89 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 19.65 +/- 0.66 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 1748 (1.15, 4.48, 62.32 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.62, residual support = 55.0: * O T QG2 VAL 107 - HA VAL 107 2.60 +/- 0.07 99.885% * 99.7501% (1.00 10.00 3.62 55.02) = 100.000% kept HG13 ILE 103 - HA VAL 107 9.46 +/- 0.11 0.043% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA VAL 107 11.13 +/- 0.39 0.017% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 9.27 +/- 0.54 0.053% * 0.0154% (0.15 1.00 0.02 0.23) = 0.000% QB ALA 20 - HA VAL 107 17.52 +/- 0.52 0.001% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 19.65 +/- 0.66 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1750 (1.86, 4.80, 54.18 ppm): 14 chemical-shift based assignments, quality = 0.998, support = 3.02, residual support = 40.5: * O T HB3 ASP- 105 - HA ASP- 105 3.01 +/- 0.04 91.757% * 83.7265% (1.00 10.00 3.00 40.76) = 98.647% kept QB LYS+ 106 - HA ASP- 105 4.65 +/- 0.03 6.730% * 15.6405% (0.87 1.00 4.31 19.74) = 1.352% kept HB ILE 103 - HA ASP- 105 6.57 +/- 0.27 0.870% * 0.0830% (0.99 1.00 0.02 4.74) = 0.001% HG12 ILE 103 - HA ASP- 105 6.96 +/- 0.25 0.613% * 0.0129% (0.15 1.00 0.02 4.74) = 0.000% HG LEU 123 - HA ASP- 105 13.26 +/- 0.70 0.013% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA ASP- 105 15.53 +/- 0.59 0.005% * 0.0375% (0.45 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ASP- 105 19.36 +/- 2.20 0.002% * 0.0821% (0.98 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ASP- 105 18.65 +/- 0.77 0.002% * 0.0792% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ASP- 105 19.21 +/- 0.46 0.001% * 0.0821% (0.98 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ASP- 105 17.04 +/- 0.72 0.003% * 0.0258% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ASP- 105 20.71 +/- 0.50 0.001% * 0.0751% (0.90 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ASP- 105 22.77 +/- 0.89 0.001% * 0.0835% (1.00 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA ASP- 105 19.77 +/- 0.59 0.001% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ASP- 105 18.71 +/- 0.49 0.002% * 0.0147% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.87 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 = 3.11, residual support = 40.8: * O T HB2 ASP- 105 - HB3 ASP- 105 1.75 +/- 0.00 99.973% * 99.5527% (0.95 10.00 3.11 40.76) = 100.000% kept HB2 MET 96 - HB3 ASP- 105 8.86 +/- 0.44 0.006% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 105 7.59 +/- 0.80 0.018% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 ASP- 105 13.58 +/- 0.53 0.000% * 0.1032% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB3 ASP- 105 11.59 +/- 0.59 0.001% * 0.0234% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 105 18.91 +/- 0.65 0.000% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 ASP- 105 21.62 +/- 0.60 0.000% * 0.1050% (1.00 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 ASP- 105 18.20 +/- 0.62 0.000% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 105 23.08 +/- 0.52 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 1752 (1.86, 1.86, 47.73 ppm): 1 diagonal assignment: * HB3 ASP- 105 - HB3 ASP- 105 (1.00) kept Peak 1761 (1.56, 1.37, 25.37 ppm): 20 chemical-shift based assignments, quality = 0.819, support = 4.89, residual support = 142.5: * O HG2 LYS+ 106 - HG3 LYS+ 106 1.75 +/- 0.00 49.999% * 63.4833% (1.00 1.00 4.69 134.23) = 64.721% kept O HG2 LYS+ 33 - HG3 LYS+ 33 1.75 +/- 0.00 49.999% * 34.6048% (0.49 1.00 5.26 157.62) = 35.279% kept T HB3 LYS+ 111 - HG3 LYS+ 106 11.32 +/- 0.35 0.001% * 0.4180% (0.15 10.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 102 12.46 +/- 1.26 0.001% * 0.0494% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 65 11.56 +/- 1.32 0.001% * 0.0199% (0.07 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 106 18.68 +/- 0.59 0.000% * 0.2685% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 106 20.46 +/- 1.50 0.000% * 0.2070% (0.76 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 65 18.01 +/- 1.49 0.000% * 0.0869% (0.32 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 33 20.54 +/- 1.21 0.000% * 0.1706% (0.63 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 106 16.90 +/- 0.79 0.000% * 0.0474% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 33 21.58 +/- 1.14 0.000% * 0.1721% (0.64 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 102 17.42 +/- 1.74 0.000% * 0.0377% (0.14 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 33 17.56 +/- 0.67 0.000% * 0.0301% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 65 22.03 +/- 0.75 0.000% * 0.1137% (0.42 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 65 23.16 +/- 1.01 0.000% * 0.1127% (0.42 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG3 LYS+ 102 22.46 +/- 1.20 0.000% * 0.0762% (0.03 10.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 102 23.62 +/- 1.12 0.000% * 0.0489% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 65 20.43 +/- 1.03 0.000% * 0.0175% (0.06 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 102 23.27 +/- 1.02 0.000% * 0.0086% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 33 27.97 +/- 0.73 0.000% * 0.0266% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1762 (1.37, 1.37, 25.37 ppm): 4 diagonal assignments: * HG3 LYS+ 106 - HG3 LYS+ 106 (1.00) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.51) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.36) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.17) kept Peak 1770 (1.82, 1.82, 28.60 ppm): 1 diagonal assignment: * HG12 ILE 103 - HG12 ILE 103 (0.64) kept Peak 1771 (1.82, 1.16, 28.60 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 139.1: * O T HG12 ILE 103 - HG13 ILE 103 1.75 +/- 0.00 99.966% * 99.2815% (0.80 10.00 4.31 139.08) = 100.000% kept QB LYS+ 102 - HG13 ILE 103 6.85 +/- 0.23 0.029% * 0.0900% (0.73 1.00 0.02 22.52) = 0.000% HB VAL 41 - HG13 ILE 103 9.59 +/- 0.87 0.004% * 0.1145% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG13 ILE 103 13.49 +/- 0.45 0.000% * 0.0702% (0.57 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 103 15.55 +/- 0.27 0.000% * 0.1145% (0.92 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 103 16.06 +/- 0.43 0.000% * 0.1237% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 103 16.91 +/- 0.66 0.000% * 0.0652% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 103 18.35 +/- 0.34 0.000% * 0.0752% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 103 20.26 +/- 0.46 0.000% * 0.0652% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.46 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 = 178.2: * O HB2 LYS+ 74 - HB3 LYS+ 74 1.75 +/- 0.00 99.971% * 98.1291% (0.80 5.53 178.18) = 100.000% kept QG2 THR 26 - HB3 LYS+ 74 7.03 +/- 0.47 0.026% * 0.2333% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LYS+ 74 11.80 +/- 1.54 0.001% * 0.1988% (0.45 0.02 0.02) = 0.000% HB3 LEU 40 - HB3 LYS+ 74 16.28 +/- 0.77 0.000% * 0.3976% (0.90 0.02 0.02) = 0.000% HG LEU 115 - HB3 LYS+ 74 16.94 +/- 1.08 0.000% * 0.3045% (0.69 0.02 0.02) = 0.000% HG LEU 67 - HB3 LYS+ 74 14.73 +/- 1.32 0.000% * 0.1105% (0.25 0.02 0.02) = 0.000% HG LEU 40 - HB3 LYS+ 74 14.82 +/- 1.29 0.000% * 0.0776% (0.18 0.02 0.02) = 0.000% QB ALA 120 - HB3 LYS+ 74 18.22 +/- 0.53 0.000% * 0.3045% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - HB3 LYS+ 74 14.87 +/- 0.62 0.000% * 0.0776% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 LYS+ 74 20.24 +/- 1.25 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 = 5.16, residual support = 214.6: * O T HG12 ILE 89 - HG13 ILE 89 1.75 +/- 0.00 99.997% * 99.3078% (1.00 10.00 5.16 214.56) = 100.000% kept HG2 LYS+ 74 - HG13 ILE 89 10.68 +/- 0.93 0.002% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG13 ILE 89 18.86 +/- 0.45 0.000% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG13 ILE 89 16.07 +/- 0.63 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG13 ILE 89 17.69 +/- 1.03 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG13 ILE 89 17.30 +/- 1.27 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG13 ILE 89 17.27 +/- 0.75 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG13 ILE 89 20.65 +/- 1.09 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.82 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 = 23.2: * O T HA ALA 57 - QB ALA 57 2.13 +/- 0.01 99.931% * 99.6237% (1.00 10.00 2.81 23.21) = 100.000% kept HA1 GLY 51 - QB ALA 57 8.26 +/- 0.36 0.031% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 57 8.74 +/- 0.75 0.032% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - QB ALA 57 12.03 +/- 0.88 0.004% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 57 15.35 +/- 0.73 0.001% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HA SER 117 - QB ALA 57 14.57 +/- 0.37 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA THR 39 - QB ALA 57 19.87 +/- 0.36 0.000% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 57 17.45 +/- 0.61 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 57 17.39 +/- 0.77 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 57 23.90 +/- 2.32 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.01 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 = 9.67: * O T HA1 GLY 51 - HA2 GLY 51 1.75 +/- 0.00 99.996% * 97.5263% (1.00 10.00 2.81 9.67) = 100.000% kept HA ALA 57 - HA2 GLY 51 10.18 +/- 0.52 0.003% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% HB THR 77 - HA2 GLY 51 12.86 +/- 0.27 0.001% * 0.0475% (0.49 1.00 0.02 0.02) = 0.000% T HA SER 85 - HA2 GLY 51 20.39 +/- 0.57 0.000% * 0.4747% (0.49 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HA2 GLY 51 15.31 +/- 0.35 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HA2 GLY 51 17.75 +/- 0.60 0.000% * 0.0923% (0.95 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HA2 GLY 51 26.00 +/- 0.24 0.000% * 0.5915% (0.61 10.00 0.02 0.02) = 0.000% T HA SER 117 - HA2 GLY 51 22.52 +/- 0.31 0.000% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% T HA THR 39 - HA2 GLY 51 31.23 +/- 0.43 0.000% * 0.9560% (0.98 10.00 0.02 0.02) = 0.000% HA MET 11 - HA2 GLY 51 35.96 +/- 3.71 0.000% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.75 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 = 65.6: * O T QG2 VAL 24 - QG1 VAL 24 2.05 +/- 0.04 100.000% * 99.5951% (1.00 10.00 2.70 65.65) = 100.000% kept T QG1 VAL 107 - QG1 VAL 24 17.03 +/- 0.68 0.000% * 0.2483% (0.25 10.00 0.02 0.02) = 0.000% HG LEU 63 - QG1 VAL 24 20.23 +/- 0.92 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 24 24.39 +/- 1.38 0.000% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2010 (4.81, 4.81, 72.92 ppm): 1 diagonal assignment: * HB THR 23 - HB THR 23 (1.00) kept Peak 2025 (0.69, 0.69, 16.64 ppm): 1 diagonal assignment: * QG2 ILE 19 - QG2 ILE 19 (1.00) kept Peak 2031 (3.96, 3.96, 45.84 ppm): 1 diagonal assignment: * HA2 GLY 16 - HA2 GLY 16 (1.00) kept Peak 2038 (1.46, 1.46, 26.98 ppm): 3 diagonal assignments: * HG LEU 40 - HG LEU 40 (1.00) kept HG LEU 115 - HG LEU 115 (0.35) kept HG LEU 73 - HG LEU 73 (0.13) kept Peak 2039 (0.98, 0.98, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 40 - QD2 LEU 40 (1.00) kept Peak 2040 (0.98, 0.98, 27.63 ppm): 1 diagonal assignment: * QD1 LEU 67 - QD1 LEU 67 (1.00) kept Peak 2045 (1.35, 1.35, 27.95 ppm): 1 diagonal assignment: * HG LEU 98 - HG LEU 98 (1.00) kept Peak 2047 (4.99, 4.99, 52.22 ppm): 2 diagonal assignments: * HA LEU 67 - HA LEU 67 (1.00) kept HA ASP- 76 - HA ASP- 76 (0.04) kept Peak 2050 (0.91, 0.91, 26.66 ppm): 1 diagonal assignment: * QD1 LEU 40 - QD1 LEU 40 (1.00) kept Peak 2051 (1.98, 1.98, 42.52 ppm): 1 diagonal assignment: * HB2 LEU 67 - HB2 LEU 67 (0.53) kept Peak 2052 (1.43, 1.43, 42.52 ppm): 1 diagonal assignment: * HB3 LEU 67 - HB3 LEU 67 (0.89) kept Peak 2055 (1.46, 1.46, 26.01 ppm): 2 diagonal assignments: * HG LEU 67 - HG LEU 67 (1.00) kept QG LYS+ 66 - QG LYS+ 66 (0.03) kept Peak 2056 (0.92, 0.92, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 67 - QD2 LEU 67 (1.00) kept Peak 2057 (3.84, 3.84, 51.93 ppm): 1 diagonal assignment: * HD3 PRO 52 - HD3 PRO 52 (1.00) kept Peak 2062 (3.33, 3.33, 50.60 ppm): 2 diagonal assignments: * HD3 PRO 68 - HD3 PRO 68 (1.00) kept HD3 PRO 93 - HD3 PRO 93 (0.18) kept Peak 2063 (3.75, 3.75, 50.60 ppm): 2 diagonal assignments: * HD2 PRO 68 - HD2 PRO 68 (1.00) kept HD3 PRO 58 - HD3 PRO 58 (0.02) kept Peak 2067 (3.72, 3.72, 50.93 ppm): 2 diagonal assignments: * HD3 PRO 58 - HD3 PRO 58 (0.89) kept HD2 PRO 68 - HD2 PRO 68 (0.01) kept Peak 2077 (1.98, 1.98, 28.60 ppm): 1 diagonal assignment: * HG3 PRO 58 - HG3 PRO 58 (1.00) kept Peak 2082 (1.36, 1.36, 34.10 ppm): 1 diagonal assignment: * HB3 PRO 93 - HB3 PRO 93 (1.00) kept Peak 2086 (1.68, 1.68, 24.81 ppm): 1 diagonal assignment: * HG3 PRO 93 - HG3 PRO 93 (1.00) kept Peak 2090 (1.98, 1.98, 27.31 ppm): 1 diagonal assignment: * HG2 PRO 68 - HG2 PRO 68 (0.47) kept Peak 2091 (1.86, 1.86, 27.31 ppm): 2 diagonal assignments: * HG3 PRO 68 - HG3 PRO 68 (1.00) kept HG2 ARG+ 54 - HG2 ARG+ 54 (0.26) kept Peak 2094 (2.02, 2.02, 31.99 ppm): 1 diagonal assignment: * HB3 PRO 68 - HB3 PRO 68 (1.00) kept Peak 2097 (2.12, 2.12, 38.95 ppm): 1 diagonal assignment: * HG3 GLU- 100 - HG3 GLU- 100 (1.00) kept Peak 2111 (1.95, 1.95, 30.44 ppm): 1 diagonal assignment: * HB3 ARG+ 54 - HB3 ARG+ 54 (1.00) kept Peak 2115 (3.25, 3.25, 43.59 ppm): 1 diagonal assignment: * HD3 ARG+ 54 - HD3 ARG+ 54 (1.00) kept Peak 2117 (1.86, 1.86, 27.63 ppm): 2 diagonal assignments: * HG2 ARG+ 54 - HG2 ARG+ 54 (1.00) kept HG3 PRO 68 - HG3 PRO 68 (0.26) kept Peak 2119 (1.60, 1.60, 27.63 ppm): 1 diagonal assignment: * HG3 ARG+ 54 - HG3 ARG+ 54 (1.00) kept Peak 2122 (2.15, 2.15, 30.04 ppm): 2 diagonal assignments: * QB GLU- 36 - QB GLU- 36 (1.00) kept HB3 GLU- 29 - HB3 GLU- 29 (0.27) kept Peak 2133 (2.73, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.36, residual support = 162.4: * O T HG2 GLN 30 - HG3 GLN 30 1.75 +/- 0.00 99.989% * 99.4743% (1.00 10.00 6.36 162.41) = 100.000% kept HB3 ASN 28 - HG3 GLN 30 8.56 +/- 0.68 0.009% * 0.0918% (0.92 1.00 0.02 8.13) = 0.000% QE LYS+ 121 - HB2 LYS+ 111 11.82 +/- 1.84 0.002% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 PRO 93 19.33 +/- 0.59 0.000% * 0.0775% (0.08 10.00 0.02 0.02) = 0.000% QE LYS+ 121 - HG3 GLN 30 21.50 +/- 2.17 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HG3 GLN 30 19.21 +/- 0.95 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 LYS+ 111 15.38 +/- 0.64 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 LYS+ 111 26.98 +/- 0.61 0.000% * 0.1999% (0.20 10.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 PRO 93 16.29 +/- 1.00 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 PRO 93 16.71 +/- 0.63 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 PRO 93 21.78 +/- 0.63 0.000% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 111 28.61 +/- 0.79 0.000% * 0.0185% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 2134 (2.03, 2.03, 33.78 ppm): 3 diagonal assignments: * HG3 GLN 30 - HG3 GLN 30 (1.00) kept HB2 LYS+ 111 - HB2 LYS+ 111 (0.10) kept HB2 PRO 93 - HB2 PRO 93 (0.02) kept Peak 2141 (2.92, 1.55, 25.23 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.65, residual support = 157.6: * O QE LYS+ 33 - HG2 LYS+ 33 2.84 +/- 0.33 96.292% * 96.1603% (1.00 4.65 157.62) = 99.995% kept HB2 ASP- 78 - QG LYS+ 81 5.47 +/- 0.31 2.213% * 0.1282% (0.31 0.02 0.53) = 0.003% HB2 ASN 35 - HG2 LYS+ 33 7.39 +/- 0.49 0.388% * 0.1412% (0.34 0.02 0.79) = 0.001% HB2 ASP- 76 - QG LYS+ 81 6.50 +/- 0.52 0.905% * 0.0441% (0.11 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 33 10.24 +/- 0.66 0.071% * 0.4057% (0.98 0.02 0.02) = 0.000% HB2 ASP- 86 - QG LYS+ 81 9.82 +/- 0.22 0.070% * 0.1361% (0.33 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 106 12.37 +/- 1.01 0.020% * 0.1724% (0.42 0.02 0.02) = 0.000% HB2 ASN 28 - QG LYS+ 81 13.81 +/- 0.45 0.009% * 0.1942% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 33 16.84 +/- 2.25 0.003% * 0.3712% (0.90 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 33 12.79 +/- 1.63 0.016% * 0.0639% (0.15 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 33 17.67 +/- 0.63 0.002% * 0.2843% (0.69 0.02 0.02) = 0.000% QE LYS+ 33 - QG LYS+ 81 18.84 +/- 1.26 0.002% * 0.1981% (0.48 0.02 0.02) = 0.000% QE LYS+ 33 - HG2 LYS+ 106 20.57 +/- 1.16 0.001% * 0.2510% (0.61 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 106 20.99 +/- 1.29 0.001% * 0.2460% (0.59 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 106 21.06 +/- 0.77 0.001% * 0.2251% (0.54 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 33 18.71 +/- 0.74 0.002% * 0.0921% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 33 22.35 +/- 0.75 0.001% * 0.2677% (0.65 0.02 0.02) = 0.000% QE LYS+ 65 - QG LYS+ 81 21.20 +/- 1.34 0.001% * 0.1777% (0.43 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 18.77 +/- 1.16 0.001% * 0.0856% (0.21 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 106 22.16 +/- 0.89 0.001% * 0.1624% (0.39 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 19.86 +/- 0.52 0.001% * 0.0676% (0.16 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 106 20.22 +/- 0.65 0.001% * 0.0559% (0.14 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 106 21.33 +/- 0.82 0.001% * 0.0387% (0.09 0.02 0.02) = 0.000% HB2 ASN 69 - QG LYS+ 81 27.08 +/- 0.51 0.000% * 0.0306% (0.07 0.02 0.02) = 0.000% Distance limit 3.84 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 = 157.6: * O T HG2 LYS+ 33 - QB LYS+ 33 2.25 +/- 0.06 99.997% * 98.2551% (1.00 10.00 5.67 157.62) = 100.000% kept T QG LYS+ 81 - QB LYS+ 33 17.98 +/- 0.69 0.000% * 0.8207% (0.84 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 106 - QB LYS+ 33 19.62 +/- 0.82 0.000% * 0.7509% (0.76 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 33 15.60 +/- 0.52 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 33 14.98 +/- 0.71 0.001% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 33 20.29 +/- 1.33 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 33 25.29 +/- 0.52 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 2145 (3.02, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.58, residual support = 208.9: * QE LYS+ 38 - HA LYS+ 38 4.66 +/- 0.13 64.998% * 98.0472% (1.00 1.00 4.58 208.94) = 99.963% kept QE LYS+ 99 - HA LYS+ 38 7.66 +/- 0.66 3.593% * 0.3840% (0.90 1.00 0.02 0.02) = 0.022% QE LYS+ 38 - HA GLU- 100 6.07 +/- 0.83 16.494% * 0.0259% (0.06 1.00 0.02 0.02) = 0.007% QE LYS+ 99 - HA GLU- 100 6.22 +/- 0.35 12.061% * 0.0232% (0.05 1.00 0.02 40.37) = 0.004% QE LYS+ 102 - HA LYS+ 38 10.64 +/- 0.98 0.521% * 0.3952% (0.92 1.00 0.02 0.02) = 0.003% QE LYS+ 102 - HA GLU- 100 8.41 +/- 0.34 1.925% * 0.0239% (0.06 1.00 0.02 0.02) = 0.001% T HB3 TRP 27 - HA LYS+ 38 16.57 +/- 0.37 0.033% * 0.9532% (0.22 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA LYS+ 38 13.90 +/- 0.69 0.094% * 0.0847% (0.20 1.00 0.02 0.02) = 0.000% T HB3 TRP 27 - HA GLU- 100 17.06 +/- 0.55 0.028% * 0.0576% (0.01 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA GLU- 100 11.81 +/- 0.37 0.252% * 0.0051% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.08 A, kept. Peak 2154 (3.02, 3.02, 42.83 ppm): 3 diagonal assignments: * QE LYS+ 38 - QE LYS+ 38 (1.00) kept QE LYS+ 99 - QE LYS+ 99 (0.24) kept QE LYS+ 102 - QE LYS+ 102 (0.21) kept Peak 2160 (1.33, 1.33, 26.01 ppm): 2 diagonal assignments: * HG2 LYS+ 99 - HG2 LYS+ 99 (1.00) kept HG2 LYS+ 38 - HG2 LYS+ 38 (0.27) kept Peak 2162 (1.70, 1.70, 30.22 ppm): 2 diagonal assignments: * QD LYS+ 99 - QD LYS+ 99 (1.00) kept QD LYS+ 106 - QD LYS+ 106 (0.80) kept Peak 2172 (1.38, 1.38, 25.13 ppm): 4 diagonal assignments: * HG3 LYS+ 65 - HG3 LYS+ 65 (1.00) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.86) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.80) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.36) kept Peak 2173 (2.93, 1.38, 25.13 ppm): 24 chemical-shift based assignments, quality = 0.896, support = 4.76, residual support = 158.9: * O T QE LYS+ 65 - HG3 LYS+ 65 2.71 +/- 0.58 47.198% * 54.8141% (1.00 10.00 4.28 160.02) = 53.676% kept O T QE LYS+ 33 - HG3 LYS+ 33 2.64 +/- 0.58 52.596% * 42.4513% (0.77 10.00 5.31 157.62) = 46.324% kept HB2 ASN 35 - HG3 LYS+ 33 6.78 +/- 0.18 0.166% * 0.0287% (0.52 1.00 0.02 0.79) = 0.000% HB2 ASN 28 - HG3 LYS+ 33 10.39 +/- 1.61 0.022% * 0.0457% (0.83 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 17.62 +/- 2.04 0.001% * 0.4733% (0.86 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 16.71 +/- 2.08 0.001% * 0.4916% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 16.65 +/- 1.41 0.001% * 0.4001% (0.73 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 12.22 +/- 1.55 0.006% * 0.0271% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 12.68 +/- 0.52 0.004% * 0.0212% (0.39 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 20.42 +/- 0.76 0.000% * 0.2301% (0.42 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 19.74 +/- 1.04 0.000% * 0.2063% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 16.07 +/- 1.36 0.001% * 0.0412% (0.75 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 24.21 +/- 1.28 0.000% * 0.4461% (0.81 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 17.96 +/- 1.05 0.001% * 0.0437% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 18.86 +/- 1.35 0.000% * 0.0430% (0.79 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 17.91 +/- 0.58 0.001% * 0.0140% (0.25 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 20.63 +/- 0.66 0.000% * 0.0222% (0.41 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.24 +/- 0.97 0.000% * 0.0529% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 22.90 +/- 0.99 0.000% * 0.0332% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 24.80 +/- 0.97 0.000% * 0.0506% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 22.50 +/- 1.14 0.000% * 0.0206% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 23.26 +/- 1.12 0.000% * 0.0178% (0.32 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 22.56 +/- 0.65 0.000% * 0.0086% (0.16 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 28.89 +/- 1.09 0.000% * 0.0167% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.71 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 = 4.76, residual support = 93.2: * O T HB2 GLU- 29 - HG3 GLU- 29 2.47 +/- 0.29 99.976% * 99.1144% (1.00 10.00 4.76 93.20) = 100.000% kept T QG GLN 90 - HG3 GLU- 29 17.85 +/- 2.01 0.001% * 0.4444% (0.45 10.00 0.02 0.02) = 0.000% QG GLU- 14 - HG3 GLU- 29 13.88 +/- 1.86 0.008% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HG3 GLU- 29 14.66 +/- 2.08 0.008% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 GLU- 29 15.42 +/- 0.83 0.002% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 GLU- 29 15.91 +/- 0.95 0.003% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 GLU- 29 16.85 +/- 0.93 0.002% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 29 20.37 +/- 1.17 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 GLU- 29 25.34 +/- 1.05 0.000% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HG3 GLU- 29 25.12 +/- 0.71 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG3 GLU- 29 26.85 +/- 1.44 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 4 structures by 0.13 A, kept. Peak 2179 (2.43, 2.16, 36.74 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.48, residual support = 93.2: * O T HG2 GLU- 29 - HG3 GLU- 29 1.75 +/- 0.00 100.000% * 99.6674% (1.00 10.00 4.48 93.20) = 100.000% kept HB3 ASP- 86 - HG3 GLU- 29 15.02 +/- 0.48 0.000% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 GLU- 29 17.14 +/- 0.47 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HG3 GLU- 29 18.09 +/- 0.87 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 29 25.92 +/- 1.08 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HG3 GLU- 29 26.73 +/- 1.07 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 107 - HG3 GLU- 29 24.03 +/- 0.68 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.55 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 = 83.9: * O T QG GLN 17 - HB3 GLN 17 2.39 +/- 0.10 99.984% * 98.5118% (0.76 10.00 4.31 83.87) = 100.000% kept T HB VAL 70 - HB3 GLN 17 10.90 +/- 1.10 0.013% * 1.0767% (0.84 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLN 17 17.17 +/- 0.57 0.001% * 0.1278% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLN 17 16.86 +/- 1.58 0.001% * 0.0730% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLN 17 20.29 +/- 0.89 0.000% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLN 17 20.48 +/- 1.40 0.000% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLN 17 21.14 +/- 0.63 0.000% * 0.0440% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 2193 (1.79, 1.79, 31.50 ppm): 1 diagonal assignment: * HB3 GLN 17 - HB3 GLN 17 (1.00) kept Peak 2195 (4.42, 1.79, 31.50 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.9: * O T HA GLN 17 - HB3 GLN 17 2.74 +/- 0.30 95.185% * 99.5390% (1.00 10.00 4.00 83.87) = 99.997% kept HA GLU- 15 - HB3 GLN 17 5.04 +/- 0.63 4.715% * 0.0564% (0.57 1.00 0.02 0.68) = 0.003% HA SER 13 - HB3 GLN 17 9.82 +/- 1.17 0.075% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 GLN 17 12.58 +/- 1.09 0.012% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 17 14.17 +/- 0.54 0.006% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 GLN 17 17.21 +/- 1.15 0.002% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 GLN 17 17.87 +/- 1.75 0.002% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 GLN 17 16.07 +/- 0.84 0.003% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.30 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 = 83.9: * O T HB2 GLN 17 - HB3 GLN 17 1.75 +/- 0.00 99.909% * 97.4347% (1.00 10.00 4.00 83.87) = 99.999% kept T QB GLU- 15 - HB3 GLN 17 6.24 +/- 0.41 0.053% * 0.9743% (1.00 10.00 0.02 0.68) = 0.001% T HB3 PRO 68 - HB3 GLN 17 9.89 +/- 3.20 0.012% * 0.7802% (0.80 10.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 GLN 17 7.55 +/- 0.91 0.021% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HB3 GLN 17 12.09 +/- 1.51 0.001% * 0.4006% (0.41 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 GLN 17 11.43 +/- 2.41 0.003% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 GLN 17 12.09 +/- 1.23 0.001% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 GLN 17 20.36 +/- 1.21 0.000% * 0.0922% (0.95 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 GLN 17 21.67 +/- 0.82 0.000% * 0.0630% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 17 18.07 +/- 0.78 0.000% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 17 25.05 +/- 0.99 0.000% * 0.0966% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 GLN 17 21.85 +/- 1.33 0.000% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2202 (1.92, 1.92, 30.50 ppm): 2 diagonal assignments: * HB3 GLU- 14 - HB3 GLU- 14 (1.00) kept HG3 MET 11 - HG3 MET 11 (0.34) kept Peak 2204 (1.92, 4.31, 56.62 ppm): 12 chemical-shift based assignments, quality = 0.91, support = 3.11, residual support = 47.1: * O T HB3 GLU- 14 - HA GLU- 14 2.87 +/- 0.19 68.832% * 72.0932% (1.00 10.00 2.96 47.55) = 85.689% kept O T HG3 MET 11 - HA MET 11 3.41 +/- 0.59 30.963% * 26.7625% (0.37 10.00 4.00 44.37) = 14.309% kept T HG3 MET 11 - HA GLU- 14 9.96 +/- 1.51 0.070% * 0.6820% (0.95 10.00 0.02 0.02) = 0.001% T HB3 GLU- 14 - HA MET 11 9.70 +/- 1.81 0.131% * 0.2829% (0.39 10.00 0.02 0.02) = 0.001% HB2 LEU 40 - HA GLU- 14 17.43 +/- 1.26 0.001% * 0.0351% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 22.32 +/- 1.07 0.000% * 0.0625% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 21.26 +/- 3.37 0.001% * 0.0138% (0.19 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 20.75 +/- 1.14 0.001% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 28.16 +/- 3.05 0.000% * 0.0245% (0.34 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 29.98 +/- 1.50 0.000% * 0.0111% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 29.04 +/- 2.15 0.000% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 37.13 +/- 3.47 0.000% * 0.0044% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2207 (2.01, 2.01, 31.54 ppm): 2 diagonal assignments: * QB GLU- 15 - QB GLU- 15 (0.99) kept HB2 GLN 17 - HB2 GLN 17 (0.98) kept Peak 2213 (4.91, 4.91, 52.55 ppm): 1 diagonal assignment: * HA MET 92 - HA MET 92 (1.00) kept Peak 2215 (1.89, 1.89, 34.43 ppm): 1 diagonal assignment: * HB2 MET 92 - HB2 MET 92 (1.00) kept Peak 2216 (1.69, 1.69, 34.43 ppm): 1 diagonal assignment: * HB3 MET 92 - HB3 MET 92 (1.00) kept Peak 2219 (1.89, 4.91, 52.55 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 62.0: * O T HB2 MET 92 - HA MET 92 2.92 +/- 0.02 99.536% * 99.5277% (1.00 10.00 3.87 61.95) = 100.000% kept HB ILE 56 - HA MET 92 8.10 +/- 0.50 0.235% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA MET 92 8.74 +/- 0.67 0.162% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA MET 92 11.62 +/- 1.25 0.040% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA MET 92 11.90 +/- 0.34 0.022% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 92 16.16 +/- 0.67 0.004% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 92 20.78 +/- 1.01 0.001% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA MET 92 29.66 +/- 0.86 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA MET 92 23.77 +/- 0.78 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 92 27.93 +/- 1.82 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 92 36.30 +/- 3.71 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2220 (1.69, 4.91, 52.55 ppm): 10 chemical-shift based assignments, quality = 0.997, support = 4.2, residual support = 61.2: * O T HB3 MET 92 - HA MET 92 2.88 +/- 0.02 93.703% * 83.8290% (1.00 10.00 4.19 61.95) = 98.817% kept HG3 PRO 93 - HA MET 92 4.63 +/- 0.44 6.048% * 15.5530% (0.76 1.00 4.86 1.42) = 1.183% kept QG1 ILE 56 - HA MET 92 7.97 +/- 0.50 0.223% * 0.0166% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA MET 92 12.83 +/- 0.84 0.013% * 0.0822% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HA MET 92 13.51 +/- 0.59 0.009% * 0.0700% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA MET 92 16.76 +/- 0.76 0.003% * 0.0809% (0.97 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA MET 92 22.66 +/- 0.36 0.000% * 0.0671% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA MET 92 27.93 +/- 0.94 0.000% * 0.1866% (0.22 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA MET 92 22.53 +/- 1.09 0.000% * 0.0475% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA MET 92 24.17 +/- 0.54 0.000% * 0.0671% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.02 A, kept. Peak 2221 (2.31, 2.31, 33.13 ppm): 1 diagonal assignment: * HG2 MET 92 - HG2 MET 92 (1.00) kept Peak 2222 (2.24, 2.24, 33.13 ppm): 1 diagonal assignment: * HG3 MET 92 - HG3 MET 92 (1.00) kept Peak 2223 (2.31, 4.91, 52.55 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.49, residual support = 61.9: * O T HG2 MET 92 - HA MET 92 2.34 +/- 0.21 86.337% * 99.5593% (1.00 10.00 2.49 61.95) = 99.990% kept HG2 PRO 52 - HA MET 92 3.62 +/- 0.93 13.652% * 0.0644% (0.65 1.00 0.02 0.02) = 0.010% QG GLU- 114 - HA MET 92 11.27 +/- 0.82 0.008% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA MET 92 13.90 +/- 1.12 0.002% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA MET 92 25.34 +/- 1.27 0.000% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA MET 92 31.64 +/- 0.93 0.000% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% QB MET 11 - HA MET 92 32.20 +/- 3.35 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 2224 (2.24, 4.91, 52.55 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 62.0: * O T HG3 MET 92 - HA MET 92 2.70 +/- 0.31 99.679% * 99.3565% (1.00 10.00 3.97 61.95) = 100.000% kept QG GLN 90 - HA MET 92 7.99 +/- 0.65 0.267% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA MET 92 12.20 +/- 0.62 0.020% * 0.1966% (0.20 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 92 11.72 +/- 0.83 0.027% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 92 15.91 +/- 0.48 0.003% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA MET 92 17.14 +/- 0.32 0.002% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 92 18.43 +/- 0.98 0.001% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 92 24.00 +/- 1.40 0.000% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA MET 92 24.38 +/- 1.79 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 92 28.17 +/- 0.63 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA MET 92 24.28 +/- 1.00 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 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 = 0.908, support = 0.0197, residual support = 0.549: HB VAL 108 - QB LYS+ 106 4.27 +/- 0.10 98.312% * 5.6720% (0.92 1.00 0.02 0.56) = 98.410% kept T HB2 GLN 30 - QB LYS+ 106 15.17 +/- 0.57 0.050% * 61.4442% (1.00 10.00 0.02 0.02) = 0.544% HB ILE 119 - QB LYS+ 106 10.52 +/- 0.30 0.450% * 6.1444% (1.00 1.00 0.02 0.02) = 0.488% HB2 PRO 93 - QB LYS+ 106 10.41 +/- 0.53 0.503% * 3.4787% (0.57 1.00 0.02 0.02) = 0.309% HB2 LYS+ 111 - QB LYS+ 106 10.22 +/- 0.37 0.536% * 1.3680% (0.22 1.00 0.02 0.02) = 0.129% HB3 GLU- 100 - QB LYS+ 106 14.78 +/- 0.22 0.058% * 6.0900% (0.99 1.00 0.02 0.02) = 0.062% HG3 GLN 30 - QB LYS+ 106 16.77 +/- 0.66 0.028% * 5.3298% (0.87 1.00 0.02 0.02) = 0.026% HB2 ARG+ 54 - QB LYS+ 106 17.61 +/- 0.47 0.020% * 5.3298% (0.87 1.00 0.02 0.02) = 0.019% HB3 PRO 68 - QB LYS+ 106 19.28 +/- 0.58 0.012% * 2.9908% (0.49 1.00 0.02 0.02) = 0.006% QB GLU- 15 - QB LYS+ 106 18.22 +/- 0.98 0.017% * 1.0761% (0.18 1.00 0.02 0.02) = 0.003% HB2 GLN 17 - QB LYS+ 106 18.55 +/- 0.53 0.015% * 1.0761% (0.18 1.00 0.02 0.02) = 0.003% Distance limit 3.30 A violated in 20 structures by 0.97 A, eliminated. Peak unassigned. Peak 2229 (9.12, 3.71, 61.73 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 4.64, residual support = 26.8: O HN ASP- 76 - HA VAL 75 2.26 +/- 0.04 99.730% * 99.5163% (0.76 4.64 26.77) = 99.999% kept HN HIS 22 - HA VAL 75 6.11 +/- 0.24 0.270% * 0.2731% (0.49 0.02 0.02) = 0.001% HN VAL 108 - HA VAL 75 16.61 +/- 0.33 0.001% * 0.2106% (0.38 0.02 0.02) = 0.000% Distance limit 2.77 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 = 83.0: O HN VAL 75 - HA VAL 75 2.93 +/- 0.01 99.505% * 99.5915% (0.90 5.14 82.96) = 99.998% kept HN ASP- 78 - HA VAL 75 7.11 +/- 0.20 0.495% * 0.4085% (0.95 0.02 0.02) = 0.002% Distance limit 3.59 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 = 17.7: HA PHE 45 - HB VAL 75 3.46 +/- 0.29 99.944% * 89.9031% (0.45 0.75 17.71) = 99.997% kept HA VAL 41 - HB VAL 75 12.31 +/- 0.82 0.053% * 5.1606% (0.97 0.02 0.02) = 0.003% HA HIS 122 - HB VAL 75 19.86 +/- 1.04 0.003% * 4.9363% (0.92 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.09 A, kept. Peak 2232 (6.85, 1.00, 35.37 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 2.0, residual support = 17.7: QD PHE 45 - HB VAL 75 3.44 +/- 0.19 99.991% * 98.4856% (0.87 2.00 17.71) = 100.000% kept HD2 HIS 122 - HB VAL 75 16.86 +/- 0.83 0.008% * 0.7799% (0.69 0.02 0.02) = 0.000% HE22 GLN 116 - HB VAL 75 23.07 +/- 0.80 0.001% * 0.7345% (0.65 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.02 A, kept. Peak 2233 (6.72, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.436, support = 0.02, residual support = 2.07: HZ2 TRP 27 - HB VAL 75 7.30 +/- 0.49 98.417% * 2.4118% (0.20 1.00 0.02 3.40) = 60.573% kept T HZ PHE 72 - HB VAL 75 14.72 +/- 0.78 1.583% * 97.5882% (0.80 10.00 0.02 0.02) = 39.427% kept Distance limit 3.97 A violated in 20 structures by 3.31 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 = 83.0: O HN VAL 75 - HB VAL 75 2.86 +/- 0.49 99.215% * 99.7021% (0.99 4.37 82.96) = 99.998% kept HN ASP- 78 - HB VAL 75 7.56 +/- 0.62 0.785% * 0.2979% (0.65 0.02 0.02) = 0.002% Distance limit 3.15 A violated in 1 structures by 0.14 A, kept. Peak 2235 (6.71, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.31, residual support = 17.7: T QE PHE 45 - QG1 VAL 75 2.69 +/- 0.30 99.901% * 99.5846% (0.34 10.00 2.31 17.71) = 100.000% kept QD PHE 72 - QG1 VAL 75 9.44 +/- 1.11 0.088% * 0.1536% (0.53 1.00 0.02 0.02) = 0.000% HZ PHE 72 - QG1 VAL 75 13.11 +/- 1.26 0.011% * 0.2618% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2236 (6.86, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.96, residual support = 17.7: QD PHE 45 - QG1 VAL 75 2.49 +/- 0.31 99.996% * 99.5615% (1.00 2.96 17.71) = 100.000% kept HD2 HIS 122 - QG1 VAL 75 14.74 +/- 1.21 0.003% * 0.2302% (0.34 0.02 0.02) = 0.000% HE22 GLN 116 - QG1 VAL 75 19.86 +/- 1.23 0.001% * 0.2083% (0.31 0.02 0.02) = 0.000% Distance limit 3.25 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 = 5.03, residual support = 79.8: HN VAL 75 - QG1 VAL 75 3.14 +/- 0.75 92.215% * 67.7414% (0.90 5.14 82.96) = 96.135% kept HN ASP- 78 - QG1 VAL 75 5.67 +/- 0.81 7.785% * 32.2586% (0.95 2.32 0.02) = 3.865% kept Distance limit 3.68 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 = 26.8: HN ASP- 76 - QG1 VAL 75 2.97 +/- 0.80 99.016% * 99.1034% (0.41 4.97 26.77) = 99.998% kept HN HIS 22 - QG1 VAL 75 7.00 +/- 0.59 0.884% * 0.1920% (0.20 0.02 0.02) = 0.002% HN VAL 108 - QG1 VAL 75 12.20 +/- 0.99 0.099% * 0.7046% (0.73 0.02 0.02) = 0.001% Distance limit 3.30 A violated in 6 structures by 0.25 A, kept. Peak 2239 (3.09, 0.13, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 0.75, residual support = 2.49: HB2 CYS 21 - QG2 VAL 75 2.52 +/- 0.41 99.873% * 98.7151% (0.76 0.75 2.49) = 99.999% kept QE LYS+ 81 - QG2 VAL 75 8.46 +/- 0.44 0.125% * 0.6032% (0.18 0.02 0.02) = 0.001% QE LYS+ 111 - QG2 VAL 75 16.95 +/- 0.36 0.002% * 0.6817% (0.20 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.01 A, kept. Peak 2240 (6.37, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.629, support = 0.851, residual support = 11.6: HZ PHE 45 - QG2 VAL 75 4.02 +/- 0.30 50.828% * 56.4287% (0.76 0.75 17.71) = 57.241% kept HZ3 TRP 27 - QG2 VAL 75 4.08 +/- 0.51 49.172% * 43.5713% (0.45 0.99 3.40) = 42.759% kept Distance limit 3.25 A violated in 0 structures by 0.26 A, kept. Peak 2241 (6.69, 0.13, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 2.0, residual support = 17.7: QE PHE 45 - QG2 VAL 75 3.74 +/- 0.13 99.241% * 98.7242% (0.97 2.00 17.71) = 99.993% kept QD PHE 72 - QG2 VAL 75 8.65 +/- 0.35 0.680% * 1.0207% (1.00 0.02 0.02) = 0.007% HZ PHE 72 - QG2 VAL 75 12.37 +/- 0.39 0.079% * 0.2551% (0.25 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.07 A, kept. Peak 2242 (7.33, 0.13, 21.81 ppm): 7 chemical-shift based assignments, quality = 0.799, support = 1.11, residual support = 3.39: HE3 TRP 27 - QG2 VAL 75 3.11 +/- 0.39 88.676% * 91.8552% (0.80 1.12 3.40) = 99.762% kept HN THR 23 - QG2 VAL 75 4.81 +/- 0.34 9.184% * 1.9818% (0.97 0.02 0.02) = 0.223% HD2 HIS 22 - QG2 VAL 75 6.57 +/- 0.75 1.860% * 0.4064% (0.20 0.02 0.02) = 0.009% QE PHE 95 - QG2 VAL 75 8.72 +/- 0.52 0.233% * 2.0129% (0.98 0.02 0.02) = 0.006% HD1 TRP 49 - QG2 VAL 75 12.08 +/- 0.20 0.029% * 0.6338% (0.31 0.02 0.02) = 0.000% QD PHE 55 - QG2 VAL 75 15.00 +/- 0.60 0.008% * 1.7813% (0.87 0.02 0.02) = 0.000% HN LEU 67 - QG2 VAL 75 14.66 +/- 0.23 0.009% * 1.3285% (0.65 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.05 A, kept. Peak 2243 (8.53, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 4.93, residual support = 83.0: HN VAL 75 - QG2 VAL 75 3.31 +/- 0.18 99.114% * 99.5743% (0.90 4.93 82.96) = 99.996% kept HN ASP- 78 - QG2 VAL 75 7.38 +/- 0.24 0.886% * 0.4257% (0.95 0.02 0.02) = 0.004% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 2244 (9.15, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 0.02, residual support = 0.02: HN VAL 43 - QG2 VAL 75 7.07 +/- 0.31 97.914% * 48.3894% (0.61 0.02 0.02) = 97.779% kept HN VAL 108 - QG2 VAL 75 13.48 +/- 0.35 2.086% * 51.6106% (0.65 0.02 0.02) = 2.221% kept Distance limit 3.86 A violated in 20 structures by 3.19 A, eliminated. Peak unassigned. Peak 2245 (9.13, 2.24, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.152, support = 3.72, residual support = 36.2: O HN ASP- 76 - HB3 ASP- 76 3.00 +/- 0.42 99.997% * 97.1263% (0.15 3.72 36.19) = 100.000% kept HN VAL 108 - HB3 ASP- 76 18.15 +/- 0.42 0.003% * 2.8737% (0.84 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.07 A, kept. Peak 2246 (9.12, 2.90, 42.19 ppm): 9 chemical-shift based assignments, quality = 0.411, support = 3.71, residual support = 36.2: O HN ASP- 76 - HB2 ASP- 76 2.56 +/- 0.47 99.804% * 98.1952% (0.41 3.71 36.19) = 100.000% kept HN HIS 22 - HB2 ASP- 76 7.67 +/- 0.66 0.170% * 0.2550% (0.20 0.02 0.02) = 0.000% HN VAL 108 - HB2 ASP- 76 18.47 +/- 0.43 0.001% * 0.9356% (0.73 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 33 12.40 +/- 1.45 0.018% * 0.0380% (0.03 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 66 17.30 +/- 0.77 0.002% * 0.1945% (0.15 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 33 15.96 +/- 1.18 0.003% * 0.0790% (0.06 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 66 21.67 +/- 0.63 0.000% * 0.1101% (0.09 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 33 22.91 +/- 1.09 0.000% * 0.1396% (0.11 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 66 23.21 +/- 0.53 0.000% * 0.0530% (0.04 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.01 A, kept. Peak 2247 (8.10, 3.58, 65.17 ppm): 4 chemical-shift based assignments, quality = 0.384, support = 0.02, residual support = 0.02: HN LEU 80 - HA THR 77 5.44 +/- 0.99 97.572% * 19.6829% (0.38 0.02 0.02) = 96.125% kept HN CYS 53 - HA THR 77 11.55 +/- 0.39 1.702% * 31.8091% (0.61 0.02 0.02) = 2.710% kept HN THR 26 - HA THR 77 13.15 +/- 0.37 0.656% * 33.9265% (0.65 0.02 0.02) = 1.114% kept HN ALA 34 - HA THR 77 19.38 +/- 0.48 0.070% * 14.5815% (0.28 0.02 0.02) = 0.051% Distance limit 3.49 A violated in 19 structures by 1.93 A, eliminated. Peak unassigned. Peak 2248 (8.54, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 4.75, residual support = 29.2: O HN ASP- 78 - HA THR 77 3.49 +/- 0.05 98.648% * 99.3593% (0.65 4.75 29.19) = 99.991% kept HN VAL 75 - HA THR 77 7.17 +/- 0.20 1.352% * 0.6407% (0.99 0.02 0.34) = 0.009% Distance limit 3.74 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 = 4.0, residual support = 37.7: O HN THR 77 - HA THR 77 2.79 +/- 0.03 100.000% *100.0000% (0.53 4.00 37.68) = 100.000% kept Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2250 (6.87, 1.30, 23.34 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 2.25, residual support = 8.62: T QD PHE 45 - QG2 THR 77 2.98 +/- 0.24 100.000% *100.0000% (0.80 10.00 2.25 8.62) = 100.000% kept Distance limit 3.09 A violated in 0 structures by 0.03 A, kept. Peak 2251 (8.47, 1.30, 23.34 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.6, residual support = 12.0: HN THR 46 - QG2 THR 77 3.04 +/- 0.28 92.527% * 98.1632% (0.87 3.60 12.00) = 99.964% kept HN MET 92 - QG2 THR 77 4.78 +/- 0.28 7.341% * 0.4322% (0.69 0.02 0.02) = 0.035% HN LYS+ 74 - QG2 THR 77 9.29 +/- 0.28 0.120% * 0.6167% (0.98 0.02 0.02) = 0.001% HN LYS+ 112 - QG2 THR 77 13.71 +/- 0.36 0.012% * 0.3310% (0.53 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 77 27.17 +/- 3.22 0.000% * 0.4569% (0.73 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.01 A, kept. Peak 2252 (9.28, 1.30, 23.34 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 4.0, residual support = 37.7: HN THR 77 - QG2 THR 77 2.07 +/- 0.16 100.000% *100.0000% (0.87 4.00 37.68) = 100.000% kept Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 2253 (4.64, 1.48, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.612, support = 1.5, residual support = 8.2: HA ALA 20 - HB2 LYS+ 74 3.63 +/- 0.28 99.764% * 98.6222% (0.61 1.50 8.20) = 99.997% kept HA LEU 71 - HB2 LYS+ 74 10.29 +/- 0.87 0.236% * 1.3778% (0.64 0.02 0.02) = 0.003% Distance limit 3.64 A violated in 0 structures by 0.09 A, kept. Peak 2254 (4.64, 1.41, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 2.96, residual support = 8.2: HA ALA 20 - HB3 LYS+ 74 2.41 +/- 0.50 99.969% * 99.2963% (0.76 2.96 8.20) = 100.000% kept HA LEU 71 - HB3 LYS+ 74 10.61 +/- 0.47 0.031% * 0.7037% (0.80 0.02 0.02) = 0.000% Distance limit 3.56 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 = 178.2: O HA LYS+ 74 - HB3 LYS+ 74 2.99 +/- 0.06 99.977% * 99.6664% (0.80 6.19 178.18) = 100.000% kept HA THR 94 - HB3 LYS+ 74 12.88 +/- 0.33 0.016% * 0.2441% (0.61 0.02 0.02) = 0.000% HA MET 92 - HB3 LYS+ 74 14.79 +/- 0.72 0.007% * 0.0896% (0.22 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2256 (5.05, 2.06, 34.10 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 5.98, residual support = 130.8: O T HA PRO 93 - HB2 PRO 93 2.35 +/- 0.13 100.000% * 99.9221% (0.49 10.00 5.98 130.84) = 100.000% kept T HA PRO 93 - HG3 GLN 30 18.59 +/- 0.72 0.000% * 0.0779% (0.04 10.00 0.02 0.02) = 0.000% Distance limit 3.35 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 = 0.516, support = 1.43, residual support = 1.12: HB3 MET 92 - HB3 PRO 93 5.05 +/- 0.29 7.958% * 75.0963% (0.41 1.00 1.82 1.42) = 78.228% kept QG1 ILE 56 - HB3 PRO 93 3.24 +/- 0.35 91.757% * 1.8032% (0.90 1.00 0.02 0.02) = 21.659% kept T HD2 LYS+ 111 - HB3 PRO 93 10.81 +/- 0.46 0.075% * 6.2058% (0.31 10.00 0.02 0.02) = 0.061% T HB2 LEU 73 - HB3 PRO 93 13.88 +/- 0.49 0.018% * 11.3834% (0.57 10.00 0.02 0.02) = 0.027% HB ILE 89 - HB3 PRO 93 10.13 +/- 0.33 0.127% * 0.7546% (0.38 1.00 0.02 0.02) = 0.013% QD LYS+ 106 - HB3 PRO 93 11.37 +/- 0.63 0.060% * 1.5366% (0.76 1.00 0.02 0.02) = 0.012% QD LYS+ 99 - HB3 PRO 93 18.62 +/- 0.55 0.003% * 1.6100% (0.80 1.00 0.02 0.02) = 0.001% HB3 LYS+ 99 - HB3 PRO 93 19.23 +/- 0.67 0.002% * 1.6100% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 1 structures by 0.08 A, kept. Peak 2258 (2.07, 1.36, 34.10 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.97, residual support = 130.8: O HB2 PRO 93 - HB3 PRO 93 1.75 +/- 0.00 99.876% * 98.1708% (0.80 5.97 130.84) = 100.000% kept HG3 PRO 52 - HB3 PRO 93 6.63 +/- 1.00 0.093% * 0.2819% (0.69 0.02 1.21) = 0.000% HB VAL 108 - HB3 PRO 93 7.58 +/- 0.84 0.021% * 0.1687% (0.41 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 PRO 93 9.45 +/- 0.56 0.004% * 0.2819% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB3 PRO 93 9.59 +/- 0.73 0.004% * 0.1998% (0.49 0.02 0.02) = 0.000% HB ILE 119 - HB3 PRO 93 11.92 +/- 0.42 0.001% * 0.0914% (0.22 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 PRO 93 18.81 +/- 0.53 0.000% * 0.0914% (0.22 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 93 24.62 +/- 1.62 0.000% * 0.3136% (0.76 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 93 32.52 +/- 3.16 0.000% * 0.3286% (0.80 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 PRO 93 24.73 +/- 0.48 0.000% * 0.0719% (0.18 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 2259 (5.06, 1.36, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 5.09, residual support = 130.8: O HA PRO 93 - HB3 PRO 93 2.69 +/- 0.13 100.000% *100.0000% (0.92 5.09 130.84) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2260 (6.87, 1.36, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.02, residual support = 0.02: QD PHE 45 - HB3 PRO 93 7.21 +/- 0.31 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 3.95 A violated in 20 structures by 3.26 A, eliminated. Peak unassigned. Peak 2263 (0.74, 2.73, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.01, residual support = 13.8: QD1 ILE 19 - HG2 GLN 30 3.41 +/- 0.40 97.823% * 96.0926% (0.95 2.01 13.85) = 99.985% kept QG1 VAL 43 - HG2 GLN 30 7.70 +/- 0.65 1.068% * 0.6934% (0.69 0.02 0.02) = 0.008% QG1 VAL 41 - HG2 GLN 30 7.77 +/- 0.52 0.885% * 0.4913% (0.49 0.02 0.02) = 0.005% QG2 VAL 18 - HG2 GLN 30 10.24 +/- 0.46 0.154% * 0.9053% (0.90 0.02 0.02) = 0.001% QG2 THR 46 - HG2 GLN 30 12.07 +/- 0.53 0.061% * 0.9742% (0.97 0.02 0.02) = 0.001% QD2 LEU 104 - HG2 GLN 30 16.43 +/- 0.72 0.009% * 0.8432% (0.84 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.03 A, kept. Peak 2264 (1.52, 2.73, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 0.75, residual support = 5.23: T QG2 THR 26 - HG2 GLN 30 3.16 +/- 0.33 99.830% * 87.3618% (0.61 10.00 0.75 5.23) = 99.999% kept T HD3 LYS+ 74 - HG2 GLN 30 12.79 +/- 0.44 0.026% * 2.1746% (0.57 10.00 0.02 0.02) = 0.001% HB2 LYS+ 74 - HG2 GLN 30 9.86 +/- 0.44 0.131% * 0.1310% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HG2 GLN 30 19.77 +/- 0.70 0.002% * 3.8324% (1.00 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG2 GLN 30 23.55 +/- 1.59 0.001% * 2.9354% (0.76 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HG2 GLN 30 23.03 +/- 1.31 0.001% * 2.7891% (0.73 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 GLN 30 17.45 +/- 1.52 0.005% * 0.2638% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 104 - HG2 GLN 30 18.12 +/- 0.80 0.003% * 0.2789% (0.73 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG2 GLN 30 25.55 +/- 0.61 0.000% * 0.2330% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 6.94, residual support = 238.4: O T HG2 LYS+ 112 - HB3 LYS+ 112 2.78 +/- 0.24 99.984% * 99.8036% (0.95 10.00 6.94 238.41) = 100.000% kept QG1 VAL 42 - HB3 LYS+ 112 13.01 +/- 0.56 0.011% * 0.1018% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 47 - HB3 LYS+ 112 14.59 +/- 0.56 0.005% * 0.0946% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 6.46, residual support = 238.4: O T HA LYS+ 112 - HB3 LYS+ 112 2.68 +/- 0.21 99.995% * 99.8561% (0.73 10.00 6.46 238.41) = 100.000% kept HB2 HIS 122 - HB3 LYS+ 112 16.62 +/- 0.57 0.002% * 0.0617% (0.45 1.00 0.02 0.02) = 0.000% HB THR 46 - HB3 LYS+ 112 15.85 +/- 0.75 0.002% * 0.0306% (0.22 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB3 LYS+ 112 28.94 +/- 1.01 0.000% * 0.0516% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 5.91, residual support = 238.4: O HN LYS+ 112 - HB3 LYS+ 112 3.24 +/- 0.39 99.988% * 99.1661% (0.97 5.91 238.41) = 100.000% kept HN THR 46 - HB3 LYS+ 112 17.82 +/- 0.66 0.004% * 0.1306% (0.38 0.02 0.02) = 0.000% HN MET 92 - HB3 LYS+ 112 16.54 +/- 0.73 0.006% * 0.0775% (0.22 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 LYS+ 112 21.26 +/- 0.73 0.002% * 0.2786% (0.80 0.02 0.02) = 0.000% HN MET 11 - HB3 LYS+ 112 38.01 +/- 2.54 0.000% * 0.3472% (1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.01 A, kept. Peak 2268 (8.50, 1.37, 32.81 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 5.74, residual support = 238.4: O HN LYS+ 112 - HB2 LYS+ 112 2.27 +/- 0.42 99.931% * 98.7247% (0.84 5.74 238.41) = 100.000% kept HN LYS+ 74 - HB VAL 42 8.63 +/- 0.50 0.067% * 0.1072% (0.26 0.02 0.02) = 0.000% HN LYS+ 112 - HB VAL 42 17.14 +/- 0.43 0.001% * 0.2902% (0.70 0.02 0.02) = 0.000% HN ASP- 78 - HB VAL 42 17.71 +/- 0.42 0.001% * 0.1185% (0.29 0.02 0.02) = 0.000% HN MET 11 - HB VAL 42 23.74 +/- 2.26 0.000% * 0.2248% (0.55 0.02 0.02) = 0.000% HN LYS+ 74 - HB2 LYS+ 112 21.45 +/- 0.43 0.000% * 0.1272% (0.31 0.02 0.02) = 0.000% HN ASP- 78 - HB2 LYS+ 112 21.75 +/- 0.64 0.000% * 0.1406% (0.34 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 112 38.71 +/- 2.62 0.000% * 0.2666% (0.65 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.01 A, kept. Peak 2269 (5.28, 1.39, 32.90 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 2.58, residual support = 5.68: HA PHE 72 - HB VAL 42 3.25 +/- 0.50 99.162% * 99.1611% (0.85 2.58 5.68) = 99.999% kept HA MET 96 - HB VAL 42 7.67 +/- 0.24 0.827% * 0.1743% (0.19 0.02 0.02) = 0.001% HA PHE 72 - HB2 LYS+ 112 20.20 +/- 0.37 0.002% * 0.5416% (0.60 0.02 0.02) = 0.000% HA MET 96 - HB2 LYS+ 112 16.36 +/- 0.42 0.008% * 0.1230% (0.14 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.05 A, kept. Peak 2270 (8.95, 1.39, 32.90 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.45, residual support = 84.6: O HN VAL 42 - HB VAL 42 2.43 +/- 0.16 96.041% * 59.5083% (0.80 5.50 86.76) = 97.393% kept HN LEU 73 - HB VAL 42 4.37 +/- 0.48 3.842% * 39.8164% (0.80 3.68 2.26) = 2.607% kept HN ILE 19 - HB VAL 42 7.72 +/- 0.53 0.101% * 0.0652% (0.24 0.02 0.02) = 0.000% HN LYS+ 106 - HB VAL 42 10.93 +/- 0.40 0.014% * 0.1516% (0.56 0.02 0.02) = 0.000% HN LYS+ 106 - HB2 LYS+ 112 14.60 +/- 0.29 0.002% * 0.1070% (0.40 0.02 0.02) = 0.000% HN LEU 73 - HB2 LYS+ 112 19.90 +/- 0.41 0.000% * 0.1527% (0.57 0.02 0.02) = 0.000% HN VAL 42 - HB2 LYS+ 112 20.21 +/- 0.45 0.000% * 0.1527% (0.57 0.02 0.02) = 0.000% HN ILE 19 - HB2 LYS+ 112 21.78 +/- 0.46 0.000% * 0.0460% (0.17 0.02 0.02) = 0.000% Distance limit 3.28 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 = 0.573, support = 1.83, residual support = 5.29: QD PHE 60 - HB VAL 42 5.33 +/- 1.26 30.938% * 88.2050% (0.66 2.00 5.90) = 83.453% kept QD PHE 55 - HB2 LYS+ 112 4.12 +/- 0.68 67.974% * 7.9546% (0.12 0.99 2.23) = 16.536% kept HN LYS+ 66 - HB VAL 42 9.04 +/- 0.36 0.607% * 0.3209% (0.24 0.02 0.02) = 0.006% HE3 TRP 27 - HB VAL 42 10.14 +/- 0.56 0.331% * 0.2878% (0.22 0.02 0.02) = 0.003% QD PHE 60 - HB2 LYS+ 112 12.53 +/- 1.27 0.099% * 0.6225% (0.47 0.02 0.02) = 0.002% HN LYS+ 81 - HB VAL 42 19.35 +/- 0.51 0.006% * 1.1440% (0.86 0.02 0.02) = 0.000% QD PHE 55 - HB VAL 42 15.13 +/- 0.65 0.029% * 0.2284% (0.17 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 LYS+ 112 17.21 +/- 0.58 0.013% * 0.2265% (0.17 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 LYS+ 112 26.39 +/- 0.62 0.001% * 0.8073% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LYS+ 112 24.42 +/- 0.36 0.002% * 0.2031% (0.15 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.14 A, kept. Peak 2272 (6.71, 1.39, 32.90 ppm): 6 chemical-shift based assignments, quality = 0.468, support = 0.864, residual support = 5.68: T QD PHE 72 - HB VAL 42 3.06 +/- 0.74 85.034% * 80.6679% (0.46 10.00 0.86 5.68) = 96.388% kept HZ PHE 72 - HB VAL 42 4.36 +/- 0.51 14.633% * 17.5654% (0.78 1.00 1.09 5.68) = 3.612% kept QE PHE 45 - HB VAL 42 8.47 +/- 0.30 0.317% * 0.1223% (0.30 1.00 0.02 0.02) = 0.001% T QD PHE 72 - HB2 LYS+ 112 16.24 +/- 0.36 0.007% * 1.3312% (0.32 10.00 0.02 0.02) = 0.000% HZ PHE 72 - HB2 LYS+ 112 17.22 +/- 0.62 0.005% * 0.2269% (0.55 1.00 0.02 0.02) = 0.000% QE PHE 45 - HB2 LYS+ 112 17.64 +/- 0.44 0.004% * 0.0863% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.02 A, kept. Peak 2273 (8.88, 4.14, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.135, support = 2.86, residual support = 15.4: O HN GLY 101 - HA1 GLY 101 2.42 +/- 0.11 99.956% * 95.0954% (0.14 2.86 15.44) = 99.998% kept HN LEU 40 - HA1 GLY 101 8.90 +/- 0.70 0.044% * 4.9046% (1.00 0.02 0.02) = 0.002% Distance limit 3.25 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 2.94 +/- 0.02 99.895% * 98.5294% (0.38 2.86 15.44) = 99.998% kept HN LEU 40 - HA2 GLY 101 9.36 +/- 0.58 0.105% * 1.4706% (0.80 0.02 0.02) = 0.002% Distance limit 3.11 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 = 1.7, residual support = 5.13: O HN SER 13 - HA ALA 12 2.48 +/- 0.21 99.998% * 99.8126% (0.84 1.70 5.13) = 100.000% kept HN VAL 18 - HA ALA 12 15.91 +/- 1.06 0.002% * 0.1874% (0.13 0.02 0.02) = 0.000% Distance limit 3.35 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 = 12.2: O HN ALA 12 - HA ALA 12 2.76 +/- 0.19 99.997% * 98.8497% (0.85 2.38 12.16) = 100.000% kept HN ASN 35 - HA ALA 12 18.29 +/- 3.30 0.003% * 0.5141% (0.53 0.02 0.02) = 0.000% HN PHE 97 - HA ALA 12 27.09 +/- 1.92 0.000% * 0.3181% (0.33 0.02 0.02) = 0.000% HN LEU 115 - HA ALA 12 33.10 +/- 1.15 0.000% * 0.3181% (0.33 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2277 (8.36, 1.39, 19.22 ppm): 4 chemical-shift based assignments, quality = 0.46, support = 2.31, residual support = 12.2: O HN ALA 12 - QB ALA 12 2.76 +/- 0.20 99.987% * 97.7032% (0.46 2.31 12.16) = 100.000% kept HN ASN 35 - QB ALA 12 14.42 +/- 3.05 0.012% * 1.6052% (0.87 0.02 0.02) = 0.000% HN LYS+ 99 - QB ALA 12 20.48 +/- 2.52 0.001% * 0.3871% (0.21 0.02 0.02) = 0.000% HE1 HIS 122 - QB ALA 12 20.54 +/- 1.81 0.001% * 0.3045% (0.17 0.02 0.02) = 0.000% Distance limit 3.34 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 = 3.48, residual support = 12.4: O HN ALA 12 - HA MET 11 2.57 +/- 0.10 99.728% * 97.5811% (0.65 3.48 12.37) = 99.999% kept HN ALA 12 - HA GLU- 14 7.71 +/- 1.00 0.264% * 0.2198% (0.25 0.02 0.02) = 0.001% HN ASN 35 - HA MET 11 18.54 +/- 3.89 0.005% * 0.1928% (0.22 0.02 0.02) = 0.000% HN ASN 35 - HA GLU- 14 16.85 +/- 1.71 0.002% * 0.0756% (0.09 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 14 22.53 +/- 0.91 0.000% * 0.2721% (0.31 0.02 0.02) = 0.000% HN PHE 97 - HA MET 11 28.03 +/- 2.85 0.000% * 0.6933% (0.80 0.02 0.02) = 0.000% HN LEU 115 - HA GLU- 14 27.37 +/- 0.93 0.000% * 0.2721% (0.31 0.02 0.02) = 0.000% HN LEU 115 - HA MET 11 34.50 +/- 2.31 0.000% * 0.6933% (0.80 0.02 0.02) = 0.000% Distance limit 3.01 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 = 3.56, residual support = 12.4: HN ALA 12 - HG3 MET 11 3.75 +/- 0.32 97.304% * 98.7232% (0.97 3.56 12.37) = 99.994% kept HN ALA 12 - HB3 GLU- 14 7.71 +/- 1.48 2.659% * 0.1967% (0.34 0.02 0.02) = 0.005% HN ASN 35 - HB3 GLU- 14 15.65 +/- 2.18 0.025% * 0.1154% (0.20 0.02 0.02) = 0.000% HN ASN 35 - HG3 MET 11 19.92 +/- 3.59 0.009% * 0.3250% (0.57 0.02 0.02) = 0.000% HN PHE 97 - HB3 GLU- 14 22.16 +/- 1.32 0.003% * 0.0838% (0.15 0.02 0.02) = 0.000% HN PHE 97 - HG3 MET 11 29.07 +/- 2.75 0.001% * 0.2360% (0.41 0.02 0.02) = 0.000% HN LEU 115 - HB3 GLU- 14 27.65 +/- 1.27 0.001% * 0.0838% (0.15 0.02 0.02) = 0.000% HN LEU 115 - HG3 MET 11 35.15 +/- 2.67 0.000% * 0.2360% (0.41 0.02 0.02) = 0.000% Distance limit 3.97 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 = 2.09, residual support = 6.61: O HN GLU- 14 - HA SER 13 2.37 +/- 0.14 99.978% * 92.1286% (0.92 2.09 6.61) = 100.000% kept HN LYS+ 99 - HA SER 37 12.81 +/- 0.45 0.004% * 0.3704% (0.39 0.02 0.02) = 0.000% HN GLU- 14 - HA SER 37 14.77 +/- 2.62 0.003% * 0.4709% (0.49 0.02 0.02) = 0.000% HN GLN 30 - HA SER 37 13.16 +/- 0.47 0.004% * 0.4084% (0.43 0.02 0.02) = 0.000% HN GLN 30 - HA SER 13 16.23 +/- 2.13 0.002% * 0.7643% (0.80 0.02 0.02) = 0.000% HN ASP- 86 - HA THR 46 13.76 +/- 0.39 0.003% * 0.4195% (0.44 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 46 17.06 +/- 0.94 0.001% * 0.4626% (0.48 0.02 0.02) = 0.000% HN GLN 30 - HA THR 46 17.50 +/- 0.43 0.001% * 0.4626% (0.48 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 37 17.50 +/- 1.29 0.001% * 0.4084% (0.43 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 37 15.11 +/- 0.39 0.002% * 0.1574% (0.16 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 13 18.30 +/- 2.19 0.001% * 0.2946% (0.31 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 13 22.14 +/- 1.51 0.000% * 0.7643% (0.80 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 46 20.07 +/- 0.27 0.000% * 0.4195% (0.44 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 13 23.15 +/- 1.77 0.000% * 0.6931% (0.73 0.02 0.02) = 0.000% HN GLU- 29 - HA THR 46 18.46 +/- 0.39 0.000% * 0.1783% (0.19 0.02 0.02) = 0.000% HN GLU- 14 - HA THR 46 23.49 +/- 1.23 0.000% * 0.5333% (0.56 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 37 24.17 +/- 0.61 0.000% * 0.3704% (0.39 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 13 29.50 +/- 1.57 0.000% * 0.6931% (0.73 0.02 0.02) = 0.000% Distance limit 3.06 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 = 0.603, support = 0.02, residual support = 0.02: HN ILE 19 - HA SER 13 13.26 +/- 1.02 14.517% * 21.8157% (0.99 0.02 0.02) = 29.181% kept HN LEU 73 - HA THR 46 11.69 +/- 0.32 28.065% * 7.5418% (0.34 0.02 0.02) = 19.503% kept HN ILE 19 - HA THR 46 12.90 +/- 0.58 15.834% * 13.2032% (0.60 0.02 0.02) = 19.263% kept HN VAL 42 - HA SER 37 12.82 +/- 0.34 16.184% * 6.6588% (0.30 0.02 0.02) = 9.930% kept HN VAL 42 - HA THR 46 14.60 +/- 0.22 7.380% * 7.5418% (0.34 0.02 0.02) = 5.128% kept HN ILE 19 - HA SER 37 15.82 +/- 0.74 4.721% * 11.6574% (0.53 0.02 0.02) = 5.071% kept HN LEU 73 - HA SER 13 16.43 +/- 1.01 3.810% * 12.4613% (0.57 0.02 0.02) = 4.374% kept HN LEU 73 - HA SER 37 15.04 +/- 0.56 6.263% * 6.6588% (0.30 0.02 0.02) = 3.843% kept HN VAL 42 - HA SER 13 16.93 +/- 1.15 3.228% * 12.4613% (0.57 0.02 0.02) = 3.706% kept Distance limit 3.27 A violated in 20 structures by 6.17 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 = 25.1: O HN SER 37 - HB3 SER 37 2.46 +/- 0.14 99.991% * 97.3466% (0.83 3.42 25.15) = 100.000% kept HN SER 37 - QB SER 13 14.90 +/- 2.94 0.004% * 0.4351% (0.63 0.02 0.02) = 0.000% HN CYS 21 - QB SER 13 15.69 +/- 2.20 0.003% * 0.1647% (0.24 0.02 0.02) = 0.000% HN CYS 21 - HB3 SER 37 16.55 +/- 0.54 0.001% * 0.2153% (0.31 0.02 0.02) = 0.000% HN ILE 119 - HB3 SER 37 21.41 +/- 0.40 0.000% * 0.4791% (0.70 0.02 0.02) = 0.000% HN ILE 89 - HB3 SER 37 22.90 +/- 0.70 0.000% * 0.5623% (0.82 0.02 0.02) = 0.000% HN ILE 119 - QB SER 13 24.16 +/- 1.37 0.000% * 0.3666% (0.53 0.02 0.02) = 0.000% HN ILE 89 - QB SER 13 27.18 +/- 2.01 0.000% * 0.4303% (0.63 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2283 (4.34, 1.92, 30.50 ppm): 8 chemical-shift based assignments, quality = 0.683, support = 0.02, residual support = 0.02: HA PHE 59 - HB3 GLU- 14 20.97 +/- 1.26 49.872% * 22.8936% (0.69 0.02 0.02) = 60.671% kept HA TRP 87 - HB3 GLU- 14 26.73 +/- 1.57 11.862% * 33.2545% (1.00 0.02 0.02) = 20.961% kept HA LEU 104 - HB3 GLU- 14 25.73 +/- 1.44 15.006% * 12.5086% (0.38 0.02 0.02) = 9.974% kept HA PHE 59 - HG3 MET 11 28.62 +/- 2.61 8.827% * 8.1279% (0.24 0.02 0.02) = 3.813% kept HA TRP 87 - HG3 MET 11 33.83 +/- 3.25 3.070% * 11.8063% (0.35 0.02 0.02) = 1.926% kept HA ASP- 113 - HB3 GLU- 14 30.92 +/- 1.33 4.837% * 5.1424% (0.15 0.02 0.02) = 1.322% kept HA LEU 104 - HG3 MET 11 31.30 +/- 3.04 5.036% * 4.4409% (0.13 0.02 0.02) = 1.188% kept HA ASP- 113 - HG3 MET 11 38.11 +/- 2.83 1.489% * 1.8257% (0.05 0.02 0.02) = 0.144% Distance limit 3.46 A violated in 20 structures by 15.22 A, eliminated. Peak unassigned. Peak 2285 (8.33, 1.92, 30.50 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 3.9, residual support = 47.6: O HN GLU- 14 - HB3 GLU- 14 3.12 +/- 0.31 99.525% * 97.8993% (0.92 3.90 47.55) = 99.999% kept HN GLU- 14 - HG3 MET 11 8.76 +/- 1.34 0.428% * 0.1781% (0.33 0.02 0.02) = 0.001% HN GLN 30 - HB3 GLU- 14 13.50 +/- 1.75 0.034% * 0.1854% (0.34 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 14 20.50 +/- 1.75 0.002% * 0.5387% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 14 21.63 +/- 1.52 0.001% * 0.5435% (1.00 0.02 0.02) = 0.000% HN GLN 30 - HG3 MET 11 19.71 +/- 3.45 0.009% * 0.0658% (0.12 0.02 0.02) = 0.000% HN LYS+ 99 - HG3 MET 11 26.95 +/- 3.06 0.000% * 0.1930% (0.36 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 MET 11 26.87 +/- 2.26 0.000% * 0.1913% (0.35 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 14 26.38 +/- 1.43 0.000% * 0.1511% (0.28 0.02 0.02) = 0.000% HN ASP- 86 - HG3 MET 11 33.53 +/- 3.40 0.000% * 0.0537% (0.10 0.02 0.02) = 0.000% Distance limit 3.59 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 = 3.85, residual support = 47.6: O HN GLU- 14 - HB2 GLU- 14 3.18 +/- 0.50 99.455% * 96.9265% (0.49 3.85 47.55) = 99.999% kept HN GLU- 14 - HG2 MET 11 8.67 +/- 0.95 0.523% * 0.1887% (0.18 0.02 0.02) = 0.001% HN ASN 35 - HB2 GLU- 14 15.99 +/- 1.63 0.010% * 0.4256% (0.41 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 14 20.86 +/- 1.68 0.002% * 0.6698% (0.65 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 14 22.04 +/- 1.22 0.001% * 0.7518% (0.73 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 11 20.10 +/- 3.51 0.005% * 0.1594% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ARG+ 54 20.66 +/- 1.83 0.002% * 0.0985% (0.10 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 MET 11 26.88 +/- 2.99 0.000% * 0.2815% (0.27 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 MET 11 26.64 +/- 2.25 0.000% * 0.2508% (0.24 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ARG+ 54 26.85 +/- 0.45 0.000% * 0.1106% (0.11 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ARG+ 54 27.58 +/- 1.95 0.000% * 0.0741% (0.07 0.02 0.02) = 0.000% HN ASN 35 - HB2 ARG+ 54 30.12 +/- 0.75 0.000% * 0.0626% (0.06 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 A, kept. Peak 2289 (8.65, 4.41, 56.54 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 2.6, residual support = 7.6: O HN GLY 16 - HA GLU- 15 2.57 +/- 0.18 99.986% * 96.9696% (0.97 2.60 7.60) = 100.000% kept HN GLY 16 - HA LEU 40 12.57 +/- 1.49 0.010% * 0.6024% (0.78 0.02 0.02) = 0.000% HN SER 117 - HA LEU 40 18.49 +/- 0.34 0.001% * 0.4998% (0.65 0.02 0.02) = 0.000% HN GLY 16 - HA ASN 35 15.69 +/- 1.93 0.003% * 0.1381% (0.18 0.02 0.02) = 0.000% HN SER 82 - HA LEU 40 22.49 +/- 0.50 0.000% * 0.4288% (0.56 0.02 0.02) = 0.000% HN SER 117 - HA GLU- 15 24.39 +/- 0.48 0.000% * 0.6181% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA GLU- 15 24.80 +/- 0.71 0.000% * 0.5302% (0.69 0.02 0.02) = 0.000% HN SER 82 - HA ASN 35 21.19 +/- 0.67 0.000% * 0.0983% (0.13 0.02 0.02) = 0.000% HN SER 117 - HA ASN 35 25.56 +/- 0.50 0.000% * 0.1146% (0.15 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 2290 (8.81, 4.13, 56.27 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.72, residual support = 91.3: O HN ASN 28 - HA ASN 28 2.80 +/- 0.02 99.999% * 99.6258% (0.84 5.72 91.32) = 100.000% kept HN ASN 69 - HA ASN 28 19.57 +/- 0.60 0.001% * 0.3742% (0.90 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2291 (1.36, 4.13, 56.27 ppm): 16 chemical-shift based assignments, quality = 0.375, support = 2.55, residual support = 18.2: T HB2 LEU 31 - HA ASN 28 2.68 +/- 0.36 99.549% * 93.5437% (0.38 10.00 2.55 18.22) = 99.999% kept T QB ALA 84 - HA ASN 28 11.22 +/- 0.26 0.025% * 2.4869% (1.00 10.00 0.02 0.02) = 0.001% HB3 LEU 73 - HA ASN 28 8.11 +/- 0.46 0.166% * 0.0935% (0.38 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASN 28 9.64 +/- 0.42 0.072% * 0.1311% (0.53 1.00 0.02 1.58) = 0.000% HG3 LYS+ 33 - HA ASN 28 9.31 +/- 1.36 0.141% * 0.0621% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ASN 28 11.34 +/- 1.02 0.026% * 0.2405% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ASN 28 14.62 +/- 0.69 0.005% * 0.1905% (0.76 1.00 0.02 0.02) = 0.000% T QB ALA 124 - HA ASN 28 22.90 +/- 1.41 0.000% * 2.2353% (0.90 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA ASN 28 13.72 +/- 0.66 0.008% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ASN 28 16.49 +/- 1.25 0.003% * 0.1025% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASN 28 17.76 +/- 0.59 0.002% * 0.1512% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ASN 28 18.83 +/- 1.10 0.001% * 0.1612% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ASN 28 19.85 +/- 0.53 0.001% * 0.2492% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ASN 28 22.08 +/- 0.96 0.000% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASN 28 26.28 +/- 0.64 0.000% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASN 28 28.85 +/- 0.56 0.000% * 0.1213% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2292 (0.79, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.606, support = 3.0, residual support = 18.2: HG LEU 31 - HA ASN 28 2.44 +/- 0.91 98.934% * 97.1720% (0.61 3.00 18.22) = 99.991% kept QD2 LEU 73 - HA ASN 28 7.48 +/- 0.49 1.062% * 0.8162% (0.76 0.02 0.02) = 0.009% QD1 ILE 56 - HA ASN 28 19.34 +/- 0.56 0.003% * 1.0308% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA ASN 28 23.28 +/- 0.68 0.001% * 0.8162% (0.76 0.02 0.02) = 0.000% QD2 LEU 123 - HA ASN 28 22.12 +/- 0.77 0.001% * 0.1648% (0.15 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 2 structures by 0.11 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 2.90 +/- 0.02 99.999% * 98.8275% (0.97 2.60 5.20) = 100.000% kept HN SER 117 - HA2 GLY 16 22.27 +/- 0.74 0.000% * 0.6311% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 16 27.44 +/- 0.76 0.000% * 0.5414% (0.69 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2294 (7.70, 3.96, 45.84 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.47, residual support = 18.4: O HN GLN 17 - HA2 GLY 16 3.47 +/- 0.02 98.960% * 97.5795% (0.65 3.47 18.38) = 99.996% kept HD21 ASN 69 - HA2 GLY 16 9.29 +/- 2.25 0.985% * 0.3892% (0.45 0.02 0.02) = 0.004% HN ALA 61 - HA2 GLY 16 12.38 +/- 0.49 0.050% * 0.4226% (0.49 0.02 0.02) = 0.000% HE3 TRP 87 - HA2 GLY 16 23.38 +/- 1.28 0.001% * 0.6952% (0.80 0.02 0.02) = 0.000% HN TRP 27 - HA2 GLY 16 19.43 +/- 0.73 0.003% * 0.1340% (0.15 0.02 0.02) = 0.000% HN TRP 87 - HA2 GLY 16 25.47 +/- 1.02 0.001% * 0.4226% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA2 GLY 16 27.09 +/- 0.90 0.000% * 0.3569% (0.41 0.02 0.02) = 0.000% Distance limit 3.63 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 = 3.47, residual support = 18.4: O HN GLN 17 - HA1 GLY 16 3.21 +/- 0.03 99.207% * 97.5795% (0.65 3.47 18.38) = 99.997% kept HD21 ASN 69 - HA1 GLY 16 8.25 +/- 1.65 0.742% * 0.3892% (0.45 0.02 0.02) = 0.003% HN ALA 61 - HA1 GLY 16 11.60 +/- 0.46 0.046% * 0.4226% (0.49 0.02 0.02) = 0.000% HE3 TRP 87 - HA1 GLY 16 21.91 +/- 1.47 0.001% * 0.6952% (0.80 0.02 0.02) = 0.000% HN TRP 27 - HA1 GLY 16 18.70 +/- 1.00 0.003% * 0.1340% (0.15 0.02 0.02) = 0.000% HN TRP 87 - HA1 GLY 16 24.16 +/- 1.28 0.001% * 0.4226% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA1 GLY 16 25.96 +/- 1.11 0.000% * 0.3569% (0.41 0.02 0.02) = 0.000% Distance limit 3.83 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 2.29 +/- 0.02 100.000% * 97.5107% (0.57 2.60 5.20) = 100.000% kept HN SER 117 - HA1 GLY 16 21.01 +/- 0.73 0.000% * 0.4522% (0.34 0.02 0.02) = 0.000% HN SER 82 - HA1 GLY 16 26.50 +/- 1.06 0.000% * 1.3226% (1.00 0.02 0.02) = 0.000% HN ILE 103 - HA1 GLY 16 21.11 +/- 1.78 0.000% * 0.2623% (0.20 0.02 0.02) = 0.000% HN GLN 90 - HA1 GLY 16 24.04 +/- 1.14 0.000% * 0.4522% (0.34 0.02 0.02) = 0.000% Distance limit 3.43 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 = 83.9: O T HB3 GLN 17 - QG GLN 17 2.39 +/- 0.10 98.936% * 99.0943% (0.58 10.00 4.31 83.87) = 99.999% kept QB LYS+ 65 - QG GLN 17 6.85 +/- 1.20 0.329% * 0.1251% (0.74 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB VAL 70 6.37 +/- 0.26 0.297% * 0.0260% (0.15 1.00 0.02 32.22) = 0.000% HB2 LEU 71 - QG GLN 17 9.71 +/- 1.37 0.039% * 0.1271% (0.75 1.00 0.02 0.02) = 0.000% T HB3 GLN 17 - HB VAL 70 10.90 +/- 1.10 0.013% * 0.2030% (0.12 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB VAL 70 6.85 +/- 0.51 0.197% * 0.0109% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG GLN 17 9.70 +/- 0.82 0.026% * 0.0533% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB VAL 70 9.01 +/- 0.68 0.038% * 0.0256% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB VAL 70 8.09 +/- 0.64 0.080% * 0.0066% (0.04 1.00 0.02 2.71) = 0.000% HB VAL 41 - QG GLN 17 12.83 +/- 1.18 0.006% * 0.0323% (0.19 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB VAL 70 9.73 +/- 1.02 0.028% * 0.0041% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB VAL 70 12.92 +/- 0.95 0.004% * 0.0238% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QG GLN 17 19.09 +/- 1.12 0.000% * 0.1163% (0.69 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG GLN 17 18.88 +/- 0.83 0.000% * 0.0891% (0.52 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB VAL 70 13.24 +/- 0.41 0.004% * 0.0041% (0.02 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG GLN 17 17.74 +/- 1.15 0.001% * 0.0200% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG GLN 17 18.74 +/- 0.80 0.000% * 0.0200% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB VAL 70 19.55 +/- 0.62 0.000% * 0.0182% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.91 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 = 83.9: HN GLN 17 - QG GLN 17 2.79 +/- 0.61 94.052% * 98.1175% (0.49 5.63 83.87) = 99.996% kept HD21 ASN 69 - HB VAL 70 5.09 +/- 0.98 5.390% * 0.0495% (0.07 0.02 27.92) = 0.003% HN ALA 61 - QG GLN 17 9.62 +/- 0.55 0.127% * 0.2624% (0.37 0.02 0.02) = 0.000% HN GLN 17 - HB VAL 70 8.47 +/- 1.12 0.319% * 0.0714% (0.10 0.02 0.02) = 0.000% HD21 ASN 69 - QG GLN 17 11.25 +/- 1.28 0.060% * 0.2417% (0.34 0.02 0.02) = 0.000% HN ALA 61 - HB VAL 70 11.38 +/- 0.81 0.039% * 0.0538% (0.08 0.02 0.02) = 0.000% HE3 TRP 87 - QG GLN 17 20.07 +/- 0.89 0.001% * 0.4317% (0.61 0.02 0.02) = 0.000% HN TRP 27 - QG GLN 17 15.01 +/- 1.44 0.005% * 0.0832% (0.12 0.02 0.02) = 0.000% HE3 TRP 87 - HB VAL 70 16.99 +/- 0.43 0.003% * 0.0884% (0.13 0.02 0.02) = 0.000% HN TRP 87 - QG GLN 17 21.18 +/- 0.97 0.001% * 0.2624% (0.37 0.02 0.02) = 0.000% HN ALA 91 - QG GLN 17 22.03 +/- 0.90 0.001% * 0.2217% (0.31 0.02 0.02) = 0.000% HN TRP 87 - HB VAL 70 20.23 +/- 0.32 0.001% * 0.0538% (0.08 0.02 0.02) = 0.000% HN TRP 27 - HB VAL 70 18.16 +/- 0.45 0.002% * 0.0170% (0.02 0.02 0.02) = 0.000% HN ALA 91 - HB VAL 70 22.91 +/- 0.64 0.001% * 0.0454% (0.06 0.02 0.02) = 0.000% Distance limit 3.64 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 3.60 +/- 0.22 99.060% * 99.7451% (0.76 5.81 51.09) = 99.999% kept HN SER 13 - QG GLN 17 9.74 +/- 1.27 0.640% * 0.0766% (0.17 0.02 0.02) = 0.000% HN VAL 18 - HB VAL 70 9.90 +/- 0.74 0.264% * 0.0703% (0.16 0.02 0.02) = 0.000% HN GLU- 29 - QG GLN 17 15.64 +/- 1.60 0.018% * 0.0766% (0.17 0.02 0.02) = 0.000% HN SER 13 - HB VAL 70 16.90 +/- 1.32 0.011% * 0.0157% (0.03 0.02 0.02) = 0.000% HN GLU- 29 - HB VAL 70 17.92 +/- 0.38 0.007% * 0.0157% (0.03 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.01 A, kept. Peak 2300 (7.70, 1.79, 31.50 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.29, residual support = 83.9: O HN GLN 17 - HB3 GLN 17 3.05 +/- 0.35 99.849% * 98.3970% (0.65 5.29 83.87) = 100.000% kept HN ALA 61 - HB3 GLN 17 10.60 +/- 0.96 0.121% * 0.2799% (0.49 0.02 0.02) = 0.000% HD21 ASN 69 - HB3 GLN 17 12.73 +/- 1.32 0.025% * 0.2578% (0.45 0.02 0.02) = 0.000% HN TRP 27 - HB3 GLN 17 16.64 +/- 0.81 0.004% * 0.0887% (0.15 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 GLN 17 22.31 +/- 0.62 0.001% * 0.4604% (0.80 0.02 0.02) = 0.000% HN TRP 87 - HB3 GLN 17 23.52 +/- 0.59 0.001% * 0.2799% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HB3 GLN 17 24.49 +/- 0.97 0.000% * 0.2364% (0.41 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.01 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 3.62 +/- 0.31 99.834% * 99.8372% (1.00 5.47 51.09) = 100.000% kept HN SER 13 - HB3 GLN 17 10.85 +/- 1.04 0.156% * 0.0814% (0.22 0.02 0.02) = 0.000% HN GLU- 29 - HB3 GLN 17 17.38 +/- 1.11 0.010% * 0.0814% (0.22 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.03 A, kept. Peak 2302 (1.80, 4.42, 54.38 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 4.0, residual support = 83.9: O T HB3 GLN 17 - HA GLN 17 2.74 +/- 0.30 98.340% * 99.4149% (0.76 10.00 4.00 83.87) = 99.998% kept QB LYS+ 65 - HA GLN 17 5.84 +/- 0.60 1.473% * 0.1255% (0.97 1.00 0.02 0.02) = 0.002% HB2 LEU 71 - HA GLN 17 10.06 +/- 0.92 0.057% * 0.1275% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA GLN 17 8.68 +/- 0.36 0.116% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA GLN 17 13.22 +/- 0.83 0.010% * 0.0324% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA GLN 17 19.90 +/- 0.90 0.001% * 0.1167% (0.90 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA GLN 17 19.28 +/- 0.91 0.001% * 0.0894% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA GLN 17 18.06 +/- 1.00 0.001% * 0.0201% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA GLN 17 19.26 +/- 0.60 0.001% * 0.0201% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.04 A, kept. Peak 2303 (1.80, 2.01, 31.84 ppm): 27 chemical-shift based assignments, quality = 0.185, support = 4.0, residual support = 83.9: O T HB3 GLN 17 - HB2 GLN 17 1.75 +/- 0.00 99.772% * 94.0226% (0.18 10.00 4.00 83.87) = 99.999% kept T HB3 GLN 17 - QB GLU- 15 6.24 +/- 0.41 0.053% * 1.0553% (0.21 10.00 0.02 0.68) = 0.001% T HB3 GLN 17 - HB3 PRO 68 9.89 +/- 3.20 0.012% * 2.3590% (0.46 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 PRO 68 7.32 +/- 1.49 0.035% * 0.2979% (0.59 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB3 PRO 68 6.72 +/- 0.78 0.052% * 0.1269% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QB GLU- 15 7.49 +/- 1.78 0.041% * 0.1354% (0.27 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 GLN 17 7.48 +/- 0.74 0.021% * 0.1187% (0.23 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QB GLU- 15 9.85 +/- 0.74 0.004% * 0.1333% (0.26 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB3 PRO 68 11.53 +/- 0.72 0.001% * 0.3026% (0.59 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLN 17 11.08 +/- 0.98 0.002% * 0.1206% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QB GLU- 15 10.88 +/- 0.72 0.002% * 0.0568% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 GLN 17 10.83 +/- 0.43 0.002% * 0.0506% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 41 - QB GLU- 15 11.26 +/- 1.88 0.002% * 0.0344% (0.07 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB3 PRO 68 14.70 +/- 0.72 0.000% * 0.0770% (0.15 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 PRO 68 18.84 +/- 1.03 0.000% * 0.2768% (0.54 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QB GLU- 15 17.36 +/- 1.68 0.000% * 0.1238% (0.24 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 GLN 17 14.23 +/- 0.83 0.000% * 0.0307% (0.06 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 68 16.16 +/- 1.48 0.000% * 0.0476% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB GLU- 15 15.79 +/- 1.56 0.000% * 0.0213% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 GLN 17 19.68 +/- 1.15 0.000% * 0.0845% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 GLN 17 21.26 +/- 0.80 0.000% * 0.1103% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 PRO 68 23.95 +/- 0.70 0.000% * 0.2120% (0.42 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QB GLU- 15 22.60 +/- 0.69 0.000% * 0.0949% (0.19 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 PRO 68 20.39 +/- 0.73 0.000% * 0.0476% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QB GLU- 15 18.29 +/- 1.56 0.000% * 0.0213% (0.04 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 GLN 17 19.85 +/- 0.93 0.000% * 0.0190% (0.04 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 GLN 17 20.43 +/- 0.50 0.000% * 0.0190% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2304 (4.75, 2.01, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.187, support = 2.96, residual support = 34.6: O HA PRO 68 - HB3 PRO 68 2.30 +/- 0.00 99.398% * 99.4311% (0.19 2.96 34.63) = 99.998% kept HA PRO 68 - QB GLU- 15 6.59 +/- 1.49 0.553% * 0.3008% (0.08 0.02 0.02) = 0.002% HA PRO 68 - HB2 GLN 17 9.48 +/- 2.41 0.049% * 0.2680% (0.07 0.02 0.02) = 0.000% Distance limit 3.37 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 2.37 +/- 0.23 99.551% * 97.9601% (0.24 5.47 51.09) = 99.999% kept HN SER 13 - QB GLU- 15 6.64 +/- 0.67 0.326% * 0.0897% (0.06 0.02 0.02) = 0.000% HN VAL 18 - QB GLU- 15 8.18 +/- 0.30 0.071% * 0.4018% (0.27 0.02 0.02) = 0.000% HN VAL 18 - HB3 PRO 68 10.68 +/- 2.59 0.031% * 0.8982% (0.61 0.02 0.02) = 0.000% HN SER 13 - HB2 GLN 17 12.11 +/- 1.05 0.015% * 0.0799% (0.05 0.02 0.02) = 0.000% HN SER 13 - HB3 PRO 68 15.08 +/- 2.96 0.003% * 0.2004% (0.14 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 15 14.99 +/- 1.21 0.002% * 0.0897% (0.06 0.02 0.02) = 0.000% HN GLU- 29 - HB2 GLN 17 17.17 +/- 0.81 0.001% * 0.0799% (0.05 0.02 0.02) = 0.000% HN GLU- 29 - HB3 PRO 68 22.63 +/- 1.29 0.000% * 0.2004% (0.14 0.02 0.02) = 0.000% Distance limit 3.55 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 2.57 +/- 0.06 99.999% * 99.7203% (0.84 5.47 51.09) = 100.000% kept HN GLU- 29 - HA GLN 17 17.89 +/- 0.60 0.001% * 0.2124% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 17 23.80 +/- 0.33 0.000% * 0.0673% (0.15 0.02 0.02) = 0.000% Distance limit 2.61 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 3.05 +/- 0.21 99.860% * 97.4203% (0.69 10.00 1.22 2.45) = 99.998% kept T QG1 VAL 42 - HA GLN 17 9.35 +/- 0.44 0.135% * 1.1281% (0.49 10.00 0.02 0.02) = 0.002% T QB ALA 47 - HA GLN 17 17.03 +/- 0.70 0.004% * 1.4057% (0.61 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA GLN 17 19.44 +/- 1.25 0.002% * 0.0459% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.12 A, kept. Peak 2308 (8.28, 1.96, 32.56 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.99, residual support = 78.3: O HN VAL 18 - HB VAL 18 2.46 +/- 0.40 99.997% * 99.6934% (0.84 4.99 78.25) = 100.000% kept HN GLU- 29 - HB VAL 18 16.05 +/- 0.39 0.002% * 0.2328% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HB VAL 18 20.24 +/- 0.94 0.001% * 0.0738% (0.15 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 1 structures by 0.04 A, kept. Peak 2309 (2.84, 4.00, 62.64 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 3.22: T HB2 PHE 72 - HA VAL 18 2.78 +/- 0.53 97.764% * 98.2736% (0.49 10.00 0.75 3.22) = 99.988% kept HA ALA 64 - HA VAL 18 5.61 +/- 0.45 2.234% * 0.5277% (0.98 1.00 0.02 8.66) = 0.012% T HB3 ASN 35 - HA VAL 18 17.38 +/- 0.43 0.002% * 1.1986% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 3.65 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 = 4.83, residual support = 22.8: O HN ILE 19 - HA VAL 18 2.24 +/- 0.04 99.109% * 98.8345% (0.73 4.83 22.81) = 99.995% kept HN LEU 73 - HA VAL 18 5.14 +/- 0.44 0.805% * 0.5200% (0.92 0.02 0.02) = 0.004% HN VAL 42 - HA VAL 18 7.38 +/- 0.40 0.086% * 0.5200% (0.92 0.02 0.02) = 0.000% HN LYS+ 106 - HA VAL 18 17.57 +/- 0.34 0.000% * 0.1254% (0.22 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 2311 (1.46, 0.86, 22.91 ppm): 11 chemical-shift based assignments, quality = 0.483, support = 0.0197, residual support = 1.11: HG LEU 73 - QG1 VAL 18 6.17 +/- 0.92 27.481% * 8.7275% (0.61 0.02 0.02) = 53.094% kept QB ALA 61 - QG1 VAL 18 4.95 +/- 0.82 65.144% * 2.2202% (0.15 0.02 3.42) = 32.018% kept HG LEU 67 - QG1 VAL 18 9.85 +/- 1.49 1.820% * 14.3572% (1.00 0.02 0.02) = 5.783% kept HG LEU 40 - QG1 VAL 18 10.90 +/- 1.71 0.963% * 14.2618% (0.99 0.02 0.02) = 3.040% kept HB3 LEU 67 - QG1 VAL 18 9.20 +/- 1.15 2.268% * 3.5880% (0.25 0.02 0.02) = 1.802% kept HB3 LEU 115 - QG1 VAL 18 11.45 +/- 0.51 0.445% * 14.2618% (0.99 0.02 0.02) = 1.404% kept QG LYS+ 66 - QG1 VAL 18 9.79 +/- 0.76 1.042% * 5.9156% (0.41 0.02 0.02) = 1.365% kept HB3 LEU 40 - QG1 VAL 18 12.04 +/- 1.39 0.453% * 6.4511% (0.45 0.02 0.02) = 0.647% HG LEU 115 - QG1 VAL 18 13.00 +/- 0.75 0.200% * 9.8840% (0.69 0.02 0.02) = 0.437% QB ALA 120 - QG1 VAL 18 13.63 +/- 0.51 0.151% * 9.8840% (0.69 0.02 0.02) = 0.329% HG2 LYS+ 102 - QG1 VAL 18 17.84 +/- 1.37 0.035% * 10.4487% (0.73 0.02 0.02) = 0.080% Distance limit 2.83 A violated in 20 structures by 1.64 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 = 9.2: T QB ALA 34 - QG1 VAL 41 1.80 +/- 0.25 99.891% * 97.8928% (0.49 10.00 2.96 9.20) = 100.000% kept T QB ALA 34 - QG2 VAL 18 9.49 +/- 0.44 0.008% * 0.7481% (0.37 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - QG2 VAL 18 7.41 +/- 0.47 0.040% * 0.0474% (0.24 1.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QG1 VAL 41 12.52 +/- 0.66 0.002% * 0.6207% (0.31 10.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG1 VAL 41 7.58 +/- 0.59 0.023% * 0.0352% (0.18 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QG2 VAL 18 10.00 +/- 0.52 0.006% * 0.0932% (0.46 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QG1 VAL 41 12.64 +/- 0.72 0.002% * 0.1220% (0.61 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QG1 VAL 41 13.34 +/- 0.45 0.001% * 0.1680% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QG2 VAL 18 12.63 +/- 0.52 0.001% * 0.1284% (0.64 1.00 0.02 0.02) = 0.000% QB ALA 34 - QD2 LEU 104 8.69 +/- 0.57 0.016% * 0.0053% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG1 VAL 41 13.28 +/- 1.02 0.001% * 0.0501% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 18 14.89 +/- 0.66 0.001% * 0.0383% (0.19 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD2 LEU 104 10.75 +/- 1.07 0.006% * 0.0019% (0.01 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG2 VAL 18 17.60 +/- 0.46 0.000% * 0.0269% (0.13 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 104 12.52 +/- 0.61 0.001% * 0.0027% (0.01 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD2 LEU 104 15.24 +/- 0.48 0.000% * 0.0066% (0.03 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD2 LEU 104 13.72 +/- 0.47 0.001% * 0.0033% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD2 LEU 104 19.34 +/- 0.56 0.000% * 0.0090% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.47 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 = 0.833, support = 3.93, residual support = 72.2: O T HB VAL 41 - QG1 VAL 41 2.13 +/- 0.01 63.059% * 95.1440% (0.84 10.00 3.97 73.09) = 98.765% kept HB2 LEU 71 - QG1 VAL 41 3.19 +/- 1.22 25.532% * 2.9342% (0.69 1.00 0.75 2.75) = 1.233% kept QB LYS+ 102 - QD2 LEU 104 3.02 +/- 0.54 10.243% * 0.0051% (0.04 1.00 0.02 0.19) = 0.001% QB LYS+ 65 - QG2 VAL 18 5.64 +/- 0.80 0.257% * 0.0632% (0.55 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 18 5.16 +/- 0.70 0.485% * 0.0172% (0.15 1.00 0.02 51.09) = 0.000% HG12 ILE 103 - QG1 VAL 41 7.60 +/- 1.12 0.065% * 0.0782% (0.69 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QG2 VAL 18 10.23 +/- 0.61 0.006% * 0.7271% (0.64 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - QG1 VAL 41 7.91 +/- 0.72 0.032% * 0.0951% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG2 VAL 18 7.71 +/- 0.59 0.032% * 0.0840% (0.74 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 104 5.58 +/- 0.58 0.237% * 0.0042% (0.04 1.00 0.02 37.67) = 0.000% HB2 LEU 71 - QG2 VAL 18 8.71 +/- 0.51 0.015% * 0.0598% (0.52 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QD2 LEU 104 8.78 +/- 0.83 0.017% * 0.0511% (0.04 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG1 VAL 41 11.40 +/- 0.60 0.003% * 0.1099% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 18 12.28 +/- 0.79 0.002% * 0.0853% (0.75 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QG1 VAL 41 12.50 +/- 0.79 0.001% * 0.0827% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 18 12.55 +/- 0.87 0.002% * 0.0358% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG2 VAL 18 13.98 +/- 0.75 0.001% * 0.0598% (0.52 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 11.85 +/- 1.49 0.002% * 0.0225% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG1 VAL 41 14.49 +/- 0.74 0.001% * 0.0468% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QG2 VAL 18 15.62 +/- 0.48 0.000% * 0.0727% (0.64 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG1 VAL 41 17.12 +/- 0.80 0.000% * 0.1117% (0.98 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 18 14.77 +/- 0.71 0.001% * 0.0358% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD2 LEU 104 11.35 +/- 0.72 0.003% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 104 12.50 +/- 0.62 0.002% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD2 LEU 104 12.31 +/- 0.65 0.002% * 0.0025% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG1 VAL 41 20.82 +/- 0.77 0.000% * 0.0468% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QD2 LEU 104 15.49 +/- 0.56 0.000% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 104 17.45 +/- 0.37 0.000% * 0.0060% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 18.62 +/- 0.54 0.000% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 104 21.40 +/- 0.50 0.000% * 0.0025% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 2314 (1.49, 0.75, 22.78 ppm): 24 chemical-shift based assignments, quality = 0.606, support = 2.26, residual support = 11.2: HB3 LEU 40 - QG1 VAL 41 5.22 +/- 0.40 5.655% * 83.6345% (0.46 3.81 19.68) = 56.800% kept HG2 LYS+ 65 - QG2 VAL 18 4.92 +/- 1.57 36.020% * 8.5570% (0.76 0.24 0.02) = 37.014% kept HB2 LYS+ 74 - QG2 VAL 18 4.13 +/- 1.28 54.061% * 0.9378% (0.99 0.02 0.99) = 6.088% kept HB3 LEU 40 - QD2 LEU 104 6.25 +/- 0.91 2.586% * 0.0882% (0.09 0.02 0.02) = 0.027% QG2 THR 26 - QG2 VAL 18 9.01 +/- 0.46 0.200% * 0.7903% (0.84 0.02 0.02) = 0.019% QG2 THR 26 - QG1 VAL 41 8.84 +/- 0.46 0.240% * 0.6040% (0.64 0.02 0.02) = 0.017% HB2 LYS+ 74 - QG1 VAL 41 10.41 +/- 0.77 0.091% * 0.7167% (0.76 0.02 0.02) = 0.008% QD LYS+ 66 - QG2 VAL 18 9.00 +/- 0.77 0.220% * 0.2920% (0.31 0.02 0.02) = 0.008% HD2 LYS+ 121 - QD2 LEU 104 8.14 +/- 1.18 0.582% * 0.0999% (0.11 0.02 0.02) = 0.007% HB3 LEU 40 - QG2 VAL 18 11.71 +/- 0.78 0.048% * 0.5739% (0.61 0.02 0.02) = 0.003% HG LEU 115 - QG2 VAL 18 11.94 +/- 0.66 0.037% * 0.3551% (0.38 0.02 0.02) = 0.002% QB ALA 120 - QG2 VAL 18 12.46 +/- 0.51 0.030% * 0.3551% (0.38 0.02 0.02) = 0.001% HG2 LYS+ 65 - QG1 VAL 41 13.62 +/- 1.34 0.019% * 0.5526% (0.58 0.02 0.02) = 0.001% HD2 LYS+ 121 - QG1 VAL 41 13.40 +/- 1.29 0.021% * 0.4967% (0.52 0.02 0.02) = 0.001% HD2 LYS+ 121 - QG2 VAL 18 14.62 +/- 1.08 0.012% * 0.6499% (0.69 0.02 0.02) = 0.001% QB ALA 120 - QD2 LEU 104 10.14 +/- 0.38 0.098% * 0.0546% (0.06 0.02 0.02) = 0.001% QB ALA 120 - QG1 VAL 41 13.60 +/- 0.35 0.017% * 0.2714% (0.29 0.02 0.02) = 0.001% QD LYS+ 66 - QG1 VAL 41 13.32 +/- 0.75 0.020% * 0.2232% (0.24 0.02 0.02) = 0.001% HG LEU 115 - QG1 VAL 41 16.62 +/- 0.72 0.005% * 0.2714% (0.29 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 104 15.67 +/- 0.50 0.007% * 0.1214% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 104 16.43 +/- 0.86 0.005% * 0.1441% (0.15 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 104 14.48 +/- 0.85 0.012% * 0.0449% (0.05 0.02 0.02) = 0.000% HG LEU 115 - QD2 LEU 104 15.15 +/- 0.52 0.009% * 0.0546% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 104 17.75 +/- 0.71 0.003% * 0.1111% (0.12 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 2 structures by 0.38 A, kept. Peak 2315 (3.75, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 0.987, residual support = 3.42: T HA ALA 61 - QG2 VAL 18 2.68 +/- 0.52 99.683% * 97.7273% (0.87 10.00 0.99 3.42) = 99.999% kept T HA ALA 61 - QG1 VAL 41 12.33 +/- 0.82 0.015% * 1.5133% (0.66 10.00 0.02 0.02) = 0.000% HD2 PRO 68 - QG2 VAL 18 9.89 +/- 0.50 0.057% * 0.2238% (0.98 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QG1 VAL 41 10.50 +/- 0.81 0.053% * 0.1710% (0.75 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - QG2 VAL 18 8.63 +/- 0.28 0.130% * 0.0452% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 24 - QG1 VAL 41 11.78 +/- 0.67 0.024% * 0.0849% (0.37 1.00 0.02 0.02) = 0.000% HA VAL 24 - QG2 VAL 18 13.63 +/- 0.45 0.010% * 0.1111% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QD2 LEU 104 13.08 +/- 1.38 0.018% * 0.0344% (0.15 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - QG1 VAL 41 16.49 +/- 0.56 0.003% * 0.0345% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 61 - QD2 LEU 104 16.44 +/- 0.61 0.003% * 0.0304% (0.13 1.00 0.02 0.02) = 0.000% HA VAL 24 - QD2 LEU 104 18.24 +/- 0.65 0.002% * 0.0171% (0.07 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - QD2 LEU 104 17.90 +/- 0.50 0.002% * 0.0069% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.17 A, kept. Peak 2316 (4.86, 0.76, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 4.23, residual support = 73.1: O T HA VAL 41 - QG1 VAL 41 2.64 +/- 0.41 99.044% * 98.8372% (0.65 10.00 4.23 73.09) = 99.999% kept T HA VAL 41 - QG2 VAL 18 8.59 +/- 0.45 0.133% * 0.7553% (0.49 10.00 0.02 0.02) = 0.001% HA PHE 45 - QG2 VAL 18 8.34 +/- 0.78 0.178% * 0.1165% (0.76 1.00 0.02 0.02) = 0.000% T HA VAL 41 - QD2 LEU 104 8.99 +/- 0.57 0.103% * 0.0531% (0.03 10.00 0.02 0.02) = 0.000% HA PHE 45 - QG1 VAL 41 11.80 +/- 0.66 0.022% * 0.1524% (1.00 1.00 0.02 0.02) = 0.000% HA HIS 122 - QG1 VAL 41 10.77 +/- 0.44 0.030% * 0.0425% (0.28 1.00 0.02 0.02) = 0.000% HA HIS 122 - QD2 LEU 104 7.24 +/- 0.72 0.476% * 0.0023% (0.01 1.00 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 18 12.89 +/- 0.78 0.011% * 0.0325% (0.21 1.00 0.02 0.02) = 0.000% HA PHE 45 - QD2 LEU 104 15.88 +/- 0.53 0.003% * 0.0082% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 3.11: QD PHE 60 - QG1 VAL 18 2.91 +/- 0.33 99.464% * 95.5540% (1.00 0.75 3.11) = 99.995% kept HN LYS+ 66 - QG1 VAL 18 8.71 +/- 0.54 0.167% * 1.7503% (0.69 0.02 0.02) = 0.003% QE PHE 59 - QG1 VAL 18 7.85 +/- 1.36 0.359% * 0.5673% (0.22 0.02 0.02) = 0.002% HN LYS+ 81 - QG1 VAL 18 14.13 +/- 0.49 0.009% * 2.1284% (0.84 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 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 = 78.3: HN VAL 18 - QG1 VAL 18 3.56 +/- 0.19 99.960% * 99.8233% (0.92 5.49 78.25) = 100.000% kept HN SER 13 - QG1 VAL 18 13.66 +/- 1.04 0.040% * 0.1767% (0.45 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.12 A, kept. Peak 2319 (8.45, 0.86, 22.91 ppm): 4 chemical-shift based assignments, quality = 0.308, support = 0.987, residual support = 0.986: HN LYS+ 74 - QG1 VAL 18 3.64 +/- 0.29 98.821% * 88.9053% (0.31 0.99 0.99) = 99.943% kept HN THR 46 - QG1 VAL 18 7.78 +/- 0.57 1.142% * 4.2380% (0.73 0.02 0.02) = 0.055% HN MET 92 - QG1 VAL 18 14.54 +/- 0.48 0.026% * 5.2341% (0.90 0.02 0.02) = 0.002% HN ASP- 113 - QG1 VAL 18 16.72 +/- 0.42 0.011% * 1.6227% (0.28 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 1 structures by 0.27 A, kept. Peak 2320 (8.92, 0.86, 22.91 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.83, residual support = 22.8: HN ILE 19 - QG1 VAL 18 2.47 +/- 0.31 93.124% * 99.8043% (0.84 4.83 22.81) = 99.993% kept HN LEU 73 - QG1 VAL 18 4.34 +/- 1.06 6.680% * 0.0979% (0.20 0.02 0.02) = 0.007% HN VAL 42 - QG1 VAL 18 7.09 +/- 1.20 0.196% * 0.0979% (0.20 0.02 0.02) = 0.000% Distance limit 3.14 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 = 2.37, residual support = 3.11: QD PHE 60 - QG2 VAL 18 2.55 +/- 0.61 98.323% * 94.9969% (0.80 2.37 3.11) = 99.987% kept HN LYS+ 66 - QG2 VAL 18 6.64 +/- 0.68 0.855% * 0.9833% (0.98 0.02 0.02) = 0.009% QE PHE 59 - QG2 VAL 18 7.27 +/- 0.99 0.335% * 0.5679% (0.57 0.02 0.02) = 0.002% QD PHE 60 - QG1 VAL 41 9.22 +/- 0.84 0.107% * 0.6139% (0.61 0.02 0.02) = 0.001% HN PHE 59 - QG2 VAL 18 7.77 +/- 0.34 0.232% * 0.2233% (0.22 0.02 0.02) = 0.001% QE PHE 59 - QG1 VAL 41 10.22 +/- 1.27 0.050% * 0.4340% (0.43 0.02 0.02) = 0.000% HN LYS+ 66 - QG1 VAL 41 12.03 +/- 0.75 0.020% * 0.7514% (0.75 0.02 0.02) = 0.000% QE PHE 59 - QD2 LEU 104 10.19 +/- 0.76 0.046% * 0.0873% (0.09 0.02 0.02) = 0.000% QD PHE 60 - QD2 LEU 104 12.60 +/- 0.78 0.015% * 0.1234% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 VAL 18 15.93 +/- 0.69 0.003% * 0.4497% (0.45 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 41 16.35 +/- 0.77 0.003% * 0.3437% (0.34 0.02 0.02) = 0.000% HN LYS+ 66 - QD2 LEU 104 14.69 +/- 0.62 0.005% * 0.1511% (0.15 0.02 0.02) = 0.000% HN PHE 59 - QG1 VAL 41 15.08 +/- 0.50 0.004% * 0.1707% (0.17 0.02 0.02) = 0.000% HN PHE 59 - QD2 LEU 104 16.31 +/- 0.49 0.003% * 0.0343% (0.03 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 104 21.00 +/- 0.53 0.001% * 0.0691% (0.07 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.07 A, kept. Peak 2322 (8.28, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 5.29, residual support = 78.3: HN VAL 18 - QG2 VAL 18 2.38 +/- 0.54 99.727% * 98.1536% (0.61 5.29 78.25) = 100.000% kept HN GLN 30 - QG1 VAL 41 7.54 +/- 0.31 0.177% * 0.1165% (0.19 0.02 0.02) = 0.000% HN GLU- 29 - QG1 VAL 41 9.53 +/- 0.38 0.046% * 0.3393% (0.55 0.02 0.02) = 0.000% HN VAL 18 - QG1 VAL 41 10.91 +/- 0.94 0.018% * 0.2834% (0.46 0.02 0.02) = 0.000% HN GLU- 29 - QG2 VAL 18 13.77 +/- 0.45 0.005% * 0.4440% (0.73 0.02 0.02) = 0.000% HN GLN 30 - QG2 VAL 18 11.85 +/- 0.44 0.013% * 0.1525% (0.25 0.02 0.02) = 0.000% HN ASP- 86 - QG1 VAL 41 13.87 +/- 1.03 0.006% * 0.1442% (0.24 0.02 0.02) = 0.000% HN ASP- 86 - QG2 VAL 18 16.62 +/- 0.68 0.002% * 0.1887% (0.31 0.02 0.02) = 0.000% HN GLU- 29 - QD2 LEU 104 17.44 +/- 0.68 0.001% * 0.0682% (0.11 0.02 0.02) = 0.000% HN VAL 18 - QD2 LEU 104 17.15 +/- 0.79 0.001% * 0.0570% (0.09 0.02 0.02) = 0.000% HN ASP- 86 - QD2 LEU 104 16.06 +/- 0.49 0.002% * 0.0290% (0.05 0.02 0.02) = 0.000% HN GLN 30 - QD2 LEU 104 15.90 +/- 0.66 0.002% * 0.0234% (0.04 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.02 A, kept. Peak 2324 (8.99, 0.76, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.135, support = 4.54, residual support = 73.1: HN VAL 41 - QG1 VAL 41 2.56 +/- 0.50 99.267% * 98.4920% (0.14 4.54 73.09) = 100.000% kept HN VAL 41 - QD2 LEU 104 6.77 +/- 0.59 0.468% * 0.0233% (0.01 0.02 0.02) = 0.000% HN VAL 41 - QG2 VAL 18 10.78 +/- 0.45 0.028% * 0.3315% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - QG1 VAL 41 12.16 +/- 0.81 0.012% * 0.6343% (0.20 0.02 0.02) = 0.000% HN LYS+ 106 - QD2 LEU 104 7.65 +/- 0.07 0.220% * 0.0341% (0.01 0.02 0.02) = 0.000% HN LYS+ 106 - QG2 VAL 18 14.21 +/- 0.62 0.005% * 0.4848% (0.15 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.05 A, kept. Peak 2325 (6.61, 0.60, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.357, support = 5.39, residual support = 86.9: HN VAL 83 - QG1 VAL 83 2.15 +/- 0.33 99.918% * 98.5479% (0.36 5.39 86.90) = 100.000% kept HE22 GLN 30 - QG1 VAL 83 8.10 +/- 1.25 0.079% * 0.1761% (0.17 0.02 0.02) = 0.000% HN CYS 50 - QG1 VAL 83 14.85 +/- 0.53 0.001% * 0.7720% (0.75 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 83 14.89 +/- 0.53 0.001% * 0.5039% (0.49 0.02 0.02) = 0.000% Distance limit 3.00 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 = 0.495, residual support = 0.777: T QG2 VAL 24 - QG1 VAL 83 2.04 +/- 0.27 83.192% * 68.2773% (0.46 10.00 0.42 0.78) = 93.401% kept QG1 VAL 24 - QG1 VAL 83 3.19 +/- 0.95 16.807% * 23.8793% (0.46 1.00 1.49 0.78) = 6.599% kept T QG1 VAL 107 - QG1 VAL 83 14.23 +/- 0.33 0.001% * 5.2994% (0.75 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QG1 VAL 83 17.64 +/- 0.70 0.000% * 2.2929% (0.33 10.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG1 VAL 83 22.70 +/- 0.82 0.000% * 0.2512% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. 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 = 0.536, support = 0.02, residual support = 0.02: T HG3 GLU- 25 - HA ILE 19 16.53 +/- 0.32 12.548% * 27.9530% (0.14 10.00 0.02 0.02) = 31.638% kept HB3 PHE 97 - HA ILE 19 16.48 +/- 0.66 13.237% * 19.0666% (0.92 1.00 0.02 0.02) = 22.764% kept HB2 PRO 58 - HA ILE 19 16.56 +/- 0.50 12.933% * 19.0666% (0.92 1.00 0.02 0.02) = 22.241% kept QG GLU- 79 - HA ILE 19 12.91 +/- 0.93 55.896% * 3.1869% (0.15 1.00 0.02 0.02) = 16.068% kept HB2 GLU- 100 - HA ILE 19 20.53 +/- 0.47 3.520% * 14.1878% (0.69 1.00 0.02 0.02) = 4.505% kept HB2 GLN 116 - HA ILE 19 22.81 +/- 0.41 1.867% * 16.5389% (0.80 1.00 0.02 0.02) = 2.784% kept Distance limit 3.67 A violated in 20 structures by 8.00 A, eliminated. Peak unassigned. Peak 2330 (8.72, 4.18, 60.49 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.05, residual support = 25.5: O HN ALA 20 - HA ILE 19 2.26 +/- 0.05 99.996% * 99.7482% (0.73 5.05 25.51) = 100.000% kept HN PHE 45 - HA ILE 19 12.59 +/- 0.32 0.003% * 0.1679% (0.31 0.02 0.02) = 0.000% HN ALA 110 - HA ILE 19 20.07 +/- 0.36 0.000% * 0.0839% (0.15 0.02 0.02) = 0.000% Distance limit 2.55 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 = 6.57, residual support = 170.0: O HN ILE 19 - HA ILE 19 2.88 +/- 0.03 99.436% * 99.6248% (0.98 6.57 169.98) = 99.999% kept HN LEU 73 - HA ILE 19 6.99 +/- 0.25 0.504% * 0.1876% (0.61 0.02 4.28) = 0.001% HN VAL 42 - HA ILE 19 9.96 +/- 0.34 0.060% * 0.1876% (0.61 0.02 0.02) = 0.000% Distance limit 3.50 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 = 4.28: HA LEU 73 - HB ILE 19 2.64 +/- 0.37 100.000% *100.0000% (0.95 2.00 4.28) = 100.000% kept Distance limit 3.71 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 = 5.78, residual support = 170.0: O HN ILE 19 - HB ILE 19 2.13 +/- 0.09 99.076% * 98.8333% (0.65 5.78 169.98) = 99.995% kept HN LEU 73 - HB ILE 19 4.88 +/- 0.28 0.869% * 0.5099% (0.97 0.02 4.28) = 0.005% HN VAL 42 - HB ILE 19 7.51 +/- 0.37 0.055% * 0.5099% (0.97 0.02 0.02) = 0.000% HN LYS+ 106 - HB ILE 19 18.64 +/- 0.28 0.000% * 0.1469% (0.28 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2334 (1.27, 0.69, 16.64 ppm): 9 chemical-shift based assignments, quality = 0.278, support = 4.89, residual support = 169.9: O HG13 ILE 19 - QG2 ILE 19 3.07 +/- 0.12 96.273% * 93.0199% (0.28 4.89 169.98) = 99.970% kept QB ALA 34 - QG2 ILE 19 6.33 +/- 0.39 1.351% * 1.3550% (0.99 0.02 0.02) = 0.020% HG2 LYS+ 74 - QG2 ILE 19 6.04 +/- 0.42 1.901% * 0.1850% (0.14 0.02 8.58) = 0.004% QG2 THR 23 - QG2 ILE 19 8.34 +/- 0.21 0.244% * 1.0448% (0.76 0.02 0.02) = 0.003% QG2 THR 39 - QG2 ILE 19 9.18 +/- 0.52 0.145% * 0.8292% (0.61 0.02 0.02) = 0.001% QG2 ILE 56 - QG2 ILE 19 10.68 +/- 0.41 0.058% * 1.3400% (0.98 0.02 0.02) = 0.001% HG3 LYS+ 38 - QG2 ILE 19 14.43 +/- 0.46 0.009% * 1.1859% (0.87 0.02 0.02) = 0.000% QB ALA 91 - QG2 ILE 19 14.59 +/- 0.47 0.009% * 0.8292% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - QG2 ILE 19 14.07 +/- 0.87 0.011% * 0.2109% (0.15 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2335 (1.43, 0.69, 16.64 ppm): 12 chemical-shift based assignments, quality = 0.945, support = 5.44, residual support = 169.9: O HG12 ILE 19 - QG2 ILE 19 2.87 +/- 0.15 78.147% * 96.7592% (0.95 1.00 5.44 169.98) = 99.949% kept HG LEU 73 - QG2 ILE 19 4.06 +/- 0.54 12.380% * 0.1979% (0.53 1.00 0.02 4.28) = 0.032% HB3 LYS+ 74 - QG2 ILE 19 4.19 +/- 0.38 9.071% * 0.1412% (0.38 1.00 0.02 8.58) = 0.017% HG LEU 80 - QG2 ILE 19 8.32 +/- 0.67 0.152% * 0.3728% (0.99 1.00 0.02 0.02) = 0.001% T QB LEU 98 - QG2 ILE 19 9.83 +/- 0.54 0.052% * 0.6588% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 61 - QG2 ILE 19 9.09 +/- 0.49 0.083% * 0.3687% (0.98 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG2 ILE 19 9.48 +/- 0.62 0.067% * 0.2130% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QG2 ILE 19 10.93 +/- 0.89 0.030% * 0.3373% (0.90 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 ILE 19 13.05 +/- 0.54 0.010% * 0.2731% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 110 - QG2 ILE 19 14.06 +/- 0.44 0.006% * 0.3687% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 ILE 19 16.52 +/- 0.73 0.002% * 0.1546% (0.41 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 ILE 19 18.52 +/- 1.53 0.001% * 0.1546% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.01 A, kept. Peak 2336 (2.01, 0.69, 16.64 ppm): 9 chemical-shift based assignments, quality = 0.789, support = 4.84, residual support = 166.8: O HB ILE 19 - QG2 ILE 19 2.13 +/- 0.00 85.779% * 86.3710% (0.80 4.89 169.98) = 97.937% kept HG3 GLN 30 - QG2 ILE 19 3.28 +/- 0.76 14.131% * 11.0409% (0.22 2.25 13.85) = 2.062% kept HB2 GLN 17 - QG2 ILE 19 7.38 +/- 0.35 0.050% * 0.4069% (0.92 0.02 0.02) = 0.000% QB GLU- 15 - QG2 ILE 19 8.25 +/- 0.50 0.027% * 0.4069% (0.92 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 ILE 19 9.83 +/- 0.42 0.009% * 0.4398% (1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 ILE 19 13.22 +/- 1.50 0.002% * 0.2496% (0.57 0.02 0.02) = 0.000% HG2 PRO 68 - QG2 ILE 19 14.04 +/- 0.53 0.001% * 0.3201% (0.73 0.02 0.02) = 0.000% QB GLU- 114 - QG2 ILE 19 16.93 +/- 0.58 0.000% * 0.3824% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG2 ILE 19 19.94 +/- 0.48 0.000% * 0.3824% (0.87 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 2337 (2.75, 0.69, 16.64 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 2.13, residual support = 13.9: HG2 GLN 30 - QG2 ILE 19 3.50 +/- 0.41 99.600% * 96.5713% (0.65 2.13 13.85) = 99.998% kept HB3 ASN 28 - QG2 ILE 19 9.49 +/- 0.29 0.305% * 0.5750% (0.41 0.02 0.02) = 0.002% HB3 HIS 122 - QG2 ILE 19 14.32 +/- 0.43 0.026% * 1.2132% (0.87 0.02 0.02) = 0.000% QE LYS+ 121 - QG2 ILE 19 16.61 +/- 1.66 0.013% * 1.3956% (1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QG2 ILE 19 12.72 +/- 0.64 0.056% * 0.2449% (0.18 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.04 A, kept. Peak 2338 (4.18, 0.69, 16.64 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.75, residual support = 170.0: O HA ILE 19 - QG2 ILE 19 2.92 +/- 0.13 99.904% * 99.1432% (0.92 5.75 169.98) = 100.000% kept HA GLU- 25 - QG2 ILE 19 9.65 +/- 0.14 0.080% * 0.3736% (1.00 0.02 0.02) = 0.000% HA CYS 53 - QG2 ILE 19 13.96 +/- 0.53 0.009% * 0.2566% (0.69 0.02 0.02) = 0.000% HA SER 82 - QG2 ILE 19 14.71 +/- 0.47 0.007% * 0.2266% (0.61 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.04 A, kept. Peak 2339 (8.73, 0.69, 16.64 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 3.69, residual support = 25.5: HN ALA 20 - QG2 ILE 19 2.80 +/- 0.26 99.902% * 97.9126% (0.31 3.69 25.51) = 99.999% kept HN PHE 45 - QG2 ILE 19 9.33 +/- 0.43 0.095% * 1.2497% (0.73 0.02 0.02) = 0.001% HN ALA 110 - QG2 ILE 19 16.10 +/- 0.48 0.003% * 0.8377% (0.49 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.01 A, kept. Peak 2340 (8.94, 0.69, 16.64 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 5.73, residual support = 169.9: HN ILE 19 - QG2 ILE 19 3.14 +/- 0.22 89.791% * 98.8238% (0.65 5.74 169.98) = 99.941% kept HN LEU 73 - QG2 ILE 19 4.59 +/- 0.33 9.540% * 0.5140% (0.97 0.02 4.28) = 0.055% HN VAL 42 - QG2 ILE 19 7.25 +/- 0.35 0.664% * 0.5140% (0.97 0.02 0.02) = 0.004% HN LYS+ 106 - QG2 ILE 19 15.96 +/- 0.44 0.005% * 0.1481% (0.28 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2341 (0.93, 1.25, 27.25 ppm): 8 chemical-shift based assignments, quality = 0.35, support = 0.0198, residual support = 0.0198: QD2 LEU 67 - HG13 ILE 19 11.36 +/- 2.07 6.732% * 39.2581% (0.69 0.02 0.02) = 33.474% kept QD2 LEU 67 - HG LEU 71 9.00 +/- 2.01 32.416% * 5.6275% (0.10 0.02 0.02) = 23.104% kept QD1 LEU 40 - HG LEU 71 8.12 +/- 0.59 48.653% * 3.3680% (0.06 0.02 0.02) = 20.753% kept QD1 LEU 40 - HG13 ILE 19 11.69 +/- 0.89 6.388% * 23.4959% (0.41 0.02 0.02) = 19.008% kept QG2 ILE 119 - HG13 ILE 19 16.07 +/- 0.62 0.860% * 15.8904% (0.28 0.02 0.02) = 1.730% kept QD1 ILE 103 - HG13 ILE 19 15.77 +/- 0.62 0.993% * 8.8183% (0.15 0.02 0.02) = 1.109% kept QG2 ILE 119 - HG LEU 71 14.70 +/- 0.74 1.465% * 2.2778% (0.04 0.02 0.02) = 0.423% QD1 ILE 103 - HG LEU 71 13.59 +/- 0.57 2.494% * 1.2641% (0.02 0.02 0.02) = 0.399% Distance limit 2.93 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 = 5.78, residual support = 169.9: HN ILE 19 - HG13 ILE 19 3.77 +/- 0.23 86.700% * 98.6203% (0.65 5.78 169.98) = 99.979% kept HN LEU 73 - HG13 ILE 19 7.28 +/- 0.41 1.747% * 0.5087% (0.97 0.02 4.28) = 0.010% HN ILE 19 - HG LEU 71 6.69 +/- 1.04 4.866% * 0.0489% (0.09 0.02 0.02) = 0.003% HN VAL 42 - HG LEU 71 6.68 +/- 0.47 3.202% * 0.0729% (0.14 0.02 2.44) = 0.003% HN LEU 73 - HG LEU 71 7.10 +/- 1.02 3.101% * 0.0729% (0.14 0.02 0.02) = 0.003% HN VAL 42 - HG13 ILE 19 9.55 +/- 0.85 0.374% * 0.5087% (0.97 0.02 0.02) = 0.002% HN LYS+ 106 - HG13 ILE 19 20.96 +/- 0.56 0.003% * 0.1466% (0.28 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 71 18.67 +/- 0.56 0.006% * 0.0210% (0.04 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.21 A, kept. Peak 2343 (6.66, 0.69, 16.64 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 2.13, residual support = 13.9: HE22 GLN 30 - QG2 ILE 19 2.79 +/- 0.38 99.735% * 97.3475% (0.41 2.13 13.85) = 99.999% kept QE PHE 45 - QG2 ILE 19 7.95 +/- 0.37 0.254% * 0.4390% (0.20 0.02 0.02) = 0.001% HD22 ASN 69 - QG2 ILE 19 13.39 +/- 0.89 0.011% * 2.2135% (1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2344 (7.18, 0.69, 16.64 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 1.5, residual support = 13.9: HE21 GLN 30 - QG2 ILE 19 2.75 +/- 0.75 99.626% * 96.5700% (1.00 1.50 13.85) = 99.996% kept HD1 TRP 27 - QG2 ILE 19 8.41 +/- 0.24 0.300% * 1.1194% (0.87 0.02 0.02) = 0.003% QD PHE 59 - QG2 ILE 19 11.00 +/- 0.86 0.072% * 1.1194% (0.87 0.02 0.02) = 0.001% HH2 TRP 49 - QG2 ILE 19 19.56 +/- 0.47 0.002% * 1.1912% (0.92 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.01 A, kept. Peak 2345 (6.61, 0.74, 12.33 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 2.16, residual support = 13.9: HE22 GLN 30 - QD1 ILE 19 4.15 +/- 0.18 99.859% * 93.7588% (0.25 2.16 13.85) = 99.998% kept HN VAL 83 - QD1 ILE 19 13.43 +/- 0.68 0.095% * 1.1902% (0.34 0.02 0.02) = 0.001% HN CYS 50 - QD1 ILE 19 16.61 +/- 0.71 0.026% * 2.7939% (0.80 0.02 0.02) = 0.001% HN TRP 49 - QD1 ILE 19 17.35 +/- 0.78 0.020% * 2.2571% (0.65 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.16 A, kept. 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 18.11 +/- 0.33 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 3.83 A violated in 20 structures by 14.28 A, eliminated. Peak unassigned. Peak 2347 (4.18, 1.14, 19.25 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 3.85, residual support = 25.5: HA ILE 19 - QB ALA 20 3.80 +/- 0.03 99.797% * 98.7255% (0.92 3.85 25.51) = 99.999% kept HA GLU- 25 - QB ALA 20 12.04 +/- 0.18 0.099% * 0.5557% (1.00 0.02 0.02) = 0.001% HA CYS 53 - QB ALA 20 12.52 +/- 0.67 0.084% * 0.3817% (0.69 0.02 0.02) = 0.000% HA SER 82 - QB ALA 20 15.77 +/- 0.39 0.020% * 0.3371% (0.61 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.04 A, kept. Peak 2348 (2.80, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.858, support = 0.0198, residual support = 6.7: QE LYS+ 74 - QB ALA 20 5.99 +/- 0.57 75.310% * 25.4326% (0.90 0.02 8.20) = 81.717% kept HB2 PHE 72 - QB ALA 20 7.96 +/- 0.39 14.169% * 16.0552% (0.57 0.02 0.02) = 9.706% kept QB CYS 50 - QB ALA 20 9.15 +/- 0.66 6.821% * 26.1780% (0.92 0.02 0.02) = 7.619% kept HB3 ASP- 78 - QB ALA 20 10.31 +/- 0.78 3.517% * 4.9664% (0.18 0.02 0.02) = 0.745% HB3 ASN 69 - QB ALA 20 16.47 +/- 0.43 0.183% * 27.3678% (0.97 0.02 0.02) = 0.214% Distance limit 3.51 A violated in 20 structures by 2.22 A, eliminated. Peak unassigned. Peak 2349 (7.35, 1.14, 19.25 ppm): 7 chemical-shift based assignments, quality = 0.916, support = 2.06, residual support = 5.09: HD2 HIS 22 - QB ALA 20 3.94 +/- 0.50 95.192% * 70.2542% (0.92 2.07 5.17) = 98.312% kept HN THR 23 - QB ALA 20 6.80 +/- 0.10 4.165% * 27.4959% (0.53 1.42 0.02) = 1.684% kept QE PHE 95 - QB ALA 20 10.19 +/- 0.73 0.417% * 0.3585% (0.49 0.02 0.02) = 0.002% HD1 TRP 49 - QB ALA 20 13.06 +/- 0.71 0.091% * 0.7299% (0.99 0.02 0.02) = 0.001% HN LEU 67 - QB ALA 20 13.18 +/- 0.43 0.081% * 0.6605% (0.90 0.02 0.02) = 0.001% HD21 ASN 35 - QB ALA 20 17.10 +/- 0.62 0.017% * 0.3875% (0.53 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 20 15.11 +/- 0.70 0.037% * 0.1136% (0.15 0.02 0.02) = 0.000% Distance limit 4.25 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 = 3.86, residual support = 16.6: HN CYS 21 - QB ALA 20 3.51 +/- 0.02 99.921% * 99.1230% (0.95 3.86 16.59) = 100.000% kept HN LYS+ 33 - QB ALA 20 12.64 +/- 0.36 0.047% * 0.3291% (0.61 0.02 0.02) = 0.000% HN ILE 89 - QB ALA 20 15.31 +/- 0.69 0.015% * 0.1675% (0.31 0.02 0.02) = 0.000% HN ILE 119 - QB ALA 20 17.85 +/- 0.49 0.006% * 0.2855% (0.53 0.02 0.02) = 0.000% HN SER 37 - QB ALA 20 16.03 +/- 0.34 0.011% * 0.0950% (0.18 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2351 (8.73, 1.14, 19.25 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 3.74, residual support = 15.2: O HN ALA 20 - QB ALA 20 2.27 +/- 0.06 99.984% * 97.9399% (0.31 3.74 15.24) = 100.000% kept HN PHE 45 - QB ALA 20 10.01 +/- 0.58 0.015% * 1.2333% (0.73 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 20 16.11 +/- 0.49 0.001% * 0.8267% (0.49 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 2352 (1.84, 3.08, 28.30 ppm): 14 chemical-shift based assignments, quality = 0.459, support = 0.0197, residual support = 0.0197: HB VAL 41 - HB2 CYS 21 12.23 +/- 0.83 17.653% * 9.0526% (0.65 0.02 0.02) = 30.127% kept QB LYS+ 33 - HB2 CYS 21 11.35 +/- 0.80 27.533% * 4.7734% (0.34 0.02 0.02) = 24.776% kept QB LYS+ 81 - HB2 CYS 21 11.26 +/- 0.64 29.292% * 3.1155% (0.22 0.02 0.02) = 17.204% kept HG12 ILE 103 - HB2 CYS 21 15.89 +/- 0.57 3.470% * 11.2053% (0.80 0.02 0.02) = 7.330% kept HB3 GLN 90 - HB2 CYS 21 14.68 +/- 1.73 6.723% * 3.8908% (0.28 0.02 0.02) = 4.931% kept QB LYS+ 106 - HB2 CYS 21 14.87 +/- 0.57 5.233% * 2.7693% (0.20 0.02 0.02) = 2.732% kept HB3 PRO 52 - HB2 CYS 21 19.66 +/- 0.85 1.022% * 13.7167% (0.98 0.02 0.02) = 2.643% kept HB ILE 103 - HB2 CYS 21 18.37 +/- 0.64 1.456% * 7.3624% (0.53 0.02 0.02) = 2.021% kept HG2 ARG+ 54 - HB2 CYS 21 18.59 +/- 1.31 1.496% * 6.8115% (0.49 0.02 0.02) = 1.921% kept QB LYS+ 66 - HB2 CYS 21 18.08 +/- 0.56 1.606% * 6.2738% (0.45 0.02 0.02) = 1.899% kept HG2 PRO 93 - HB2 CYS 21 16.78 +/- 0.74 2.607% * 3.1155% (0.22 0.02 0.02) = 1.531% kept HB3 ASP- 105 - HB2 CYS 21 19.45 +/- 0.62 1.032% * 6.2738% (0.45 0.02 0.02) = 1.221% kept HG LEU 123 - HB2 CYS 21 23.65 +/- 0.76 0.322% * 13.7167% (0.98 0.02 0.02) = 0.833% HG3 PRO 68 - HB2 CYS 21 21.56 +/- 0.73 0.555% * 7.9226% (0.57 0.02 0.02) = 0.829% Distance limit 3.60 A violated in 20 structures by 5.46 A, eliminated. Peak unassigned. Peak 2353 (0.57, 3.08, 28.30 ppm): 9 chemical-shift based assignments, quality = 0.377, support = 1.31, residual support = 2.55: QD1 LEU 80 - HB2 CYS 21 4.30 +/- 1.16 37.221% * 30.5979% (0.22 2.01 2.72) = 44.173% kept QD2 LEU 80 - HB2 CYS 21 3.94 +/- 0.96 54.979% * 20.2607% (0.41 0.72 2.72) = 43.205% kept QD1 LEU 73 - HB2 CYS 21 5.75 +/- 0.75 7.216% * 45.0574% (0.80 0.82 1.37) = 12.611% kept QG2 VAL 41 - HB2 CYS 21 8.53 +/- 0.57 0.403% * 0.5122% (0.38 0.02 0.02) = 0.008% QD2 LEU 98 - HB2 CYS 21 10.16 +/- 0.55 0.131% * 0.3038% (0.22 0.02 0.02) = 0.002% QD1 LEU 63 - HB2 CYS 21 12.99 +/- 0.45 0.027% * 1.0927% (0.80 0.02 0.02) = 0.001% QD2 LEU 63 - HB2 CYS 21 14.76 +/- 0.61 0.013% * 1.2597% (0.92 0.02 0.02) = 0.001% QD2 LEU 115 - HB2 CYS 21 16.56 +/- 0.51 0.006% * 0.6118% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 CYS 21 17.38 +/- 0.89 0.005% * 0.3038% (0.22 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.01 A, kept. Peak 2354 (4.60, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 2.63, residual support = 28.1: O T HA CYS 21 - HB2 CYS 21 2.96 +/- 0.16 99.985% * 99.6850% (0.92 10.00 2.63 28.09) = 100.000% kept HA CYS 50 - HB2 CYS 21 14.41 +/- 0.91 0.009% * 0.0611% (0.57 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB2 CYS 21 16.96 +/- 1.04 0.003% * 0.0825% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 CYS 21 19.25 +/- 0.68 0.001% * 0.1058% (0.98 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB2 CYS 21 19.63 +/- 0.78 0.001% * 0.0655% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2355 (7.35, 3.08, 28.30 ppm): 7 chemical-shift based assignments, quality = 0.709, support = 2.51, residual support = 4.79: HN THR 23 - HB2 CYS 21 3.99 +/- 0.44 81.631% * 20.3440% (0.53 1.62 4.49) = 53.910% kept HD2 HIS 22 - HB2 CYS 21 5.35 +/- 0.37 18.156% * 78.1968% (0.92 3.55 5.14) = 46.088% kept QE PHE 95 - HB2 CYS 21 11.85 +/- 0.73 0.140% * 0.2325% (0.49 0.02 0.02) = 0.001% HD1 TRP 49 - HB2 CYS 21 15.20 +/- 0.94 0.031% * 0.4734% (0.99 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 CYS 21 16.10 +/- 0.90 0.022% * 0.2513% (0.53 0.02 0.02) = 0.000% HN LEU 67 - HB2 CYS 21 17.77 +/- 0.66 0.012% * 0.4284% (0.90 0.02 0.02) = 0.000% QD PHE 55 - HB2 CYS 21 19.03 +/- 0.82 0.008% * 0.0737% (0.15 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.04 A, kept. Peak 2356 (7.93, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.42, residual support = 28.1: O HN CYS 21 - HB2 CYS 21 2.57 +/- 0.26 99.977% * 99.0095% (0.95 3.42 28.09) = 100.000% kept HN LYS+ 33 - HB2 CYS 21 12.14 +/- 0.84 0.015% * 0.3717% (0.61 0.02 0.02) = 0.000% HN ILE 89 - HB2 CYS 21 13.38 +/- 0.63 0.006% * 0.1891% (0.31 0.02 0.02) = 0.000% HN SER 37 - HB2 CYS 21 16.90 +/- 0.71 0.002% * 0.1073% (0.18 0.02 0.02) = 0.000% HN ILE 119 - HB2 CYS 21 20.97 +/- 0.43 0.000% * 0.3224% (0.53 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.01 A, kept. Peak 2358 (1.84, 2.60, 28.30 ppm): 14 chemical-shift based assignments, quality = 0.303, support = 0.0194, residual support = 0.0194: QB LYS+ 33 - HB3 CYS 21 10.61 +/- 0.65 39.378% * 4.7734% (0.23 0.02 0.02) = 35.521% kept HB VAL 41 - HB3 CYS 21 12.28 +/- 0.75 16.788% * 9.0526% (0.44 0.02 0.02) = 28.720% kept QB LYS+ 81 - HB3 CYS 21 11.52 +/- 0.72 25.401% * 3.1155% (0.15 0.02 0.02) = 14.955% kept HG12 ILE 103 - HB3 CYS 21 16.29 +/- 0.50 2.949% * 11.2053% (0.55 0.02 0.02) = 6.244% kept HB3 GLN 90 - HB3 CYS 21 15.49 +/- 1.79 4.750% * 3.8908% (0.19 0.02 0.02) = 3.493% kept QB LYS+ 106 - HB3 CYS 21 15.67 +/- 0.43 3.757% * 2.7693% (0.14 0.02 0.02) = 1.966% kept HB ILE 103 - HB3 CYS 21 18.74 +/- 0.60 1.275% * 7.3624% (0.36 0.02 0.02) = 1.774% kept HB3 PRO 52 - HB3 CYS 21 21.16 +/- 0.63 0.629% * 13.7167% (0.67 0.02 0.02) = 1.632% kept QB LYS+ 66 - HB3 CYS 21 18.92 +/- 0.55 1.192% * 6.2738% (0.31 0.02 0.02) = 1.414% kept HG2 ARG+ 54 - HB3 CYS 21 20.13 +/- 1.09 0.870% * 6.8115% (0.33 0.02 0.02) = 1.120% kept HB3 ASP- 105 - HB3 CYS 21 20.31 +/- 0.51 0.780% * 6.2738% (0.31 0.02 0.02) = 0.924% HG2 PRO 93 - HB3 CYS 21 18.26 +/- 0.55 1.507% * 3.1155% (0.15 0.02 0.02) = 0.887% HG3 PRO 68 - HB3 CYS 21 22.05 +/- 0.74 0.476% * 7.9226% (0.39 0.02 0.02) = 0.713% HG LEU 123 - HB3 CYS 21 24.66 +/- 0.88 0.246% * 13.7167% (0.67 0.02 0.02) = 0.637% Distance limit 3.70 A violated in 20 structures by 5.36 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 2.25 +/- 0.27 99.893% * 95.4718% (0.60 2.00 2.74) = 99.999% kept HB2 LYS+ 74 - HB3 CYS 21 7.58 +/- 0.60 0.106% * 1.0982% (0.69 0.02 9.63) = 0.001% HG2 LYS+ 65 - HB3 CYS 21 17.85 +/- 1.56 0.001% * 0.8813% (0.55 0.02 0.02) = 0.000% HB3 LEU 40 - HB3 CYS 21 18.00 +/- 0.81 0.000% * 0.6231% (0.39 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 CYS 21 20.86 +/- 0.73 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 CYS 21 23.90 +/- 1.33 0.000% * 0.7992% (0.50 0.02 0.02) = 0.000% HG LEU 115 - HB3 CYS 21 22.27 +/- 0.90 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% QB ALA 120 - HB3 CYS 21 22.21 +/- 0.36 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% Distance limit 3.96 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 = 0.261, support = 1.29, residual support = 2.55: QD2 LEU 80 - HB3 CYS 21 3.70 +/- 0.72 57.576% * 19.7522% (0.28 0.71 2.72) = 44.764% kept QD1 LEU 80 - HB3 CYS 21 4.28 +/- 1.19 34.843% * 31.1053% (0.15 2.05 2.72) = 42.660% kept QD1 LEU 73 - HB3 CYS 21 5.66 +/- 0.64 7.084% * 45.0666% (0.55 0.83 1.37) = 12.566% kept QG2 VAL 41 - HB3 CYS 21 8.61 +/- 0.54 0.362% * 0.5111% (0.26 0.02 0.02) = 0.007% QD2 LEU 98 - HB3 CYS 21 10.45 +/- 0.44 0.102% * 0.3032% (0.15 0.02 0.02) = 0.001% QD1 LEU 63 - HB3 CYS 21 13.94 +/- 0.47 0.017% * 1.0905% (0.55 0.02 0.02) = 0.001% QD2 LEU 63 - HB3 CYS 21 15.60 +/- 0.67 0.009% * 1.2572% (0.63 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 CYS 21 17.71 +/- 0.49 0.004% * 0.6106% (0.31 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 CYS 21 17.75 +/- 0.70 0.004% * 0.3032% (0.15 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.01 A, kept. Peak 2361 (7.93, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.65, support = 3.34, residual support = 28.1: O HN CYS 21 - HB3 CYS 21 3.56 +/- 0.12 99.855% * 98.9861% (0.65 3.34 28.09) = 100.000% kept HN LYS+ 33 - HB3 CYS 21 11.21 +/- 0.61 0.105% * 0.3805% (0.42 0.02 0.02) = 0.000% HN ILE 89 - HB3 CYS 21 14.10 +/- 0.63 0.028% * 0.1936% (0.21 0.02 0.02) = 0.000% HN SER 37 - HB3 CYS 21 16.28 +/- 0.54 0.011% * 0.1099% (0.12 0.02 0.02) = 0.000% HN ILE 119 - HB3 CYS 21 22.14 +/- 0.44 0.002% * 0.3300% (0.36 0.02 0.02) = 0.000% Distance limit 3.67 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 3.57 +/- 0.29 99.778% * 88.5694% (0.52 0.75 1.50) = 99.995% kept HD1 TRP 87 - HB3 CYS 21 11.06 +/- 0.43 0.129% * 2.8533% (0.63 0.02 0.02) = 0.004% HN GLU- 36 - HB3 CYS 21 15.28 +/- 0.58 0.019% * 1.7499% (0.39 0.02 0.02) = 0.000% HN THR 39 - HB3 CYS 21 16.92 +/- 0.58 0.010% * 2.9239% (0.65 0.02 0.02) = 0.000% HN ALA 91 - HB3 CYS 21 16.08 +/- 1.01 0.015% * 1.2707% (0.28 0.02 0.02) = 0.000% HN ALA 61 - HB3 CYS 21 15.57 +/- 0.64 0.017% * 1.0543% (0.23 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 CYS 21 14.29 +/- 0.43 0.027% * 0.4183% (0.09 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 CYS 21 18.68 +/- 0.88 0.005% * 1.1601% (0.26 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.01 A, kept. Peak 2363 (7.35, 2.60, 28.30 ppm): 7 chemical-shift based assignments, quality = 0.404, support = 2.32, residual support = 4.59: HN THR 23 - HB3 CYS 21 2.99 +/- 0.43 95.095% * 21.3797% (0.36 1.99 4.49) = 84.364% kept HD2 HIS 22 - HB3 CYS 21 5.05 +/- 0.48 4.870% * 77.3725% (0.63 4.10 5.14) = 15.636% kept QE PHE 95 - HB3 CYS 21 13.19 +/- 0.60 0.018% * 0.1988% (0.33 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 CYS 21 15.30 +/- 0.76 0.009% * 0.2149% (0.36 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 CYS 21 16.55 +/- 0.74 0.004% * 0.4048% (0.68 0.02 0.02) = 0.000% HN LEU 67 - HB3 CYS 21 18.57 +/- 0.59 0.003% * 0.3663% (0.62 0.02 0.02) = 0.000% QD PHE 55 - HB3 CYS 21 20.41 +/- 0.76 0.001% * 0.0630% (0.11 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.01 A, kept. Peak 2364 (4.60, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 2.37, residual support = 28.1: O T HA CYS 21 - HB3 CYS 21 2.42 +/- 0.08 99.997% * 99.6850% (0.63 10.00 2.37 28.09) = 100.000% kept HA CYS 50 - HB3 CYS 21 15.91 +/- 0.67 0.001% * 0.0611% (0.39 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB3 CYS 21 18.29 +/- 0.83 0.001% * 0.0825% (0.52 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB3 CYS 21 19.34 +/- 0.61 0.000% * 0.1058% (0.67 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB3 CYS 21 20.98 +/- 0.63 0.000% * 0.0655% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.635, support = 3.3, residual support = 30.0: O HD2 HIS 22 - HB2 HIS 22 3.58 +/- 0.42 71.017% * 44.9644% (0.74 2.43 32.97) = 67.204% kept HN THR 23 - HB2 HIS 22 4.18 +/- 0.48 28.960% * 53.8099% (0.42 5.10 23.88) = 32.796% kept HD1 TRP 49 - HB2 HIS 22 16.79 +/- 1.43 0.010% * 0.3976% (0.79 0.02 0.02) = 0.000% QE PHE 95 - HB2 HIS 22 16.69 +/- 0.96 0.009% * 0.1953% (0.39 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 HIS 22 20.49 +/- 1.04 0.002% * 0.2111% (0.42 0.02 0.02) = 0.000% HN LEU 67 - HB2 HIS 22 22.62 +/- 0.51 0.001% * 0.3598% (0.72 0.02 0.02) = 0.000% QD PHE 55 - HB2 HIS 22 22.59 +/- 1.06 0.001% * 0.0619% (0.12 0.02 0.02) = 0.000% Distance limit 3.92 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 = 0.811, support = 3.51, residual support = 31.4: O HD2 HIS 22 - HB3 HIS 22 3.54 +/- 0.45 62.116% * 73.2625% (0.95 3.04 32.97) = 82.487% kept HN THR 23 - HB3 HIS 22 3.86 +/- 0.33 37.869% * 25.5146% (0.18 5.72 23.88) = 17.513% kept HD1 TRP 49 - HB3 HIS 22 17.45 +/- 1.15 0.006% * 0.4257% (0.84 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 HIS 22 19.89 +/- 0.94 0.002% * 0.4705% (0.92 0.02 0.02) = 0.000% QE PHE 95 - HB3 HIS 22 16.86 +/- 0.79 0.006% * 0.0786% (0.15 0.02 0.02) = 0.000% HN LEU 67 - HB3 HIS 22 22.42 +/- 0.54 0.001% * 0.2481% (0.49 0.02 0.02) = 0.000% Distance limit 3.72 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 = 23.9: QG2 THR 23 - HB3 HIS 22 3.68 +/- 0.22 99.898% * 96.0082% (0.34 3.34 23.88) = 99.998% kept QG2 THR 77 - HB3 HIS 22 11.95 +/- 0.66 0.094% * 1.6689% (0.99 0.02 0.02) = 0.002% QB ALA 88 - HB3 HIS 22 18.74 +/- 0.61 0.006% * 1.2227% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 HIS 22 24.22 +/- 0.68 0.001% * 0.6320% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 HIS 22 25.65 +/- 0.74 0.001% * 0.4682% (0.28 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.03 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 3.69 +/- 0.27 97.741% * 98.4511% (0.38 3.20 12.68) = 99.964% kept QD PHE 95 - HB THR 46 7.09 +/- 0.40 2.259% * 1.5489% (0.95 0.02 0.02) = 0.036% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2369 (8.47, 3.44, 70.99 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.25, residual support = 34.5: O HN THR 46 - HB THR 46 3.11 +/- 0.21 99.626% * 97.9705% (0.87 3.25 34.52) = 99.998% kept HN LYS+ 74 - HB THR 46 8.61 +/- 0.63 0.231% * 0.6814% (0.98 0.02 0.02) = 0.002% HN MET 92 - HB THR 46 9.68 +/- 0.50 0.131% * 0.4775% (0.69 0.02 0.02) = 0.001% HN LYS+ 112 - HB THR 46 14.60 +/- 0.45 0.011% * 0.3657% (0.53 0.02 0.02) = 0.000% HN MET 11 - HB THR 46 29.11 +/- 3.32 0.000% * 0.5048% (0.73 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.01 A, kept. Peak 2370 (1.31, 3.50, 29.58 ppm): 8 chemical-shift based assignments, quality = 0.422, support = 0.0198, residual support = 0.0198: QG2 THR 77 - HB2 HIS 22 11.58 +/- 0.98 23.238% * 12.9434% (0.64 1.00 0.02 0.02) = 45.507% kept HB3 LEU 80 - HB2 HIS 22 9.65 +/- 1.00 68.134% * 4.0306% (0.20 1.00 0.02 0.02) = 41.550% kept HB2 LEU 31 - HB2 HIS 22 14.99 +/- 0.96 5.962% * 6.0667% (0.30 1.00 0.02 0.02) = 5.473% kept QB ALA 88 - HB2 HIS 22 18.58 +/- 0.93 1.366% * 16.1643% (0.80 1.00 0.02 0.02) = 3.340% kept T HB2 LEU 63 - HB2 HIS 22 20.80 +/- 1.08 0.728% * 28.3087% (0.14 10.00 0.02 0.02) = 3.120% kept HG2 LYS+ 38 - HB2 HIS 22 24.84 +/- 0.91 0.268% * 13.5016% (0.67 1.00 0.02 0.02) = 0.548% HG2 LYS+ 99 - HB2 HIS 22 26.07 +/- 0.80 0.192% * 11.7377% (0.58 1.00 0.02 0.02) = 0.341% HG2 LYS+ 111 - HB2 HIS 22 28.27 +/- 1.14 0.111% * 7.2470% (0.36 1.00 0.02 0.02) = 0.122% Distance limit 3.85 A violated in 20 structures by 5.19 A, eliminated. Peak unassigned. Peak 2372 (7.93, 4.63, 51.23 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.05, residual support = 16.6: O HN CYS 21 - HA ALA 20 2.21 +/- 0.01 99.997% * 98.8935% (0.95 3.05 16.59) = 100.000% kept HN LYS+ 33 - HA ALA 20 13.78 +/- 0.41 0.002% * 0.4152% (0.61 0.02 0.02) = 0.000% HN ILE 89 - HA ALA 20 16.28 +/- 0.70 0.001% * 0.2113% (0.31 0.02 0.02) = 0.000% HN ILE 119 - HA ALA 20 19.72 +/- 0.43 0.000% * 0.3602% (0.53 0.02 0.02) = 0.000% HN SER 37 - HA ALA 20 17.77 +/- 0.42 0.000% * 0.1199% (0.18 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 2373 (5.03, 4.63, 51.23 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.02, residual support = 0.02: HA ASP- 76 - HA ALA 20 7.89 +/- 0.42 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 3.12 A violated in 20 structures by 4.76 A, eliminated. Peak unassigned. Peak 2374 (2.40, 4.68, 56.96 ppm): 5 chemical-shift based assignments, quality = 0.569, support = 0.0199, residual support = 0.0199: QG GLU- 79 - HA HIS 22 4.59 +/- 0.82 99.140% * 18.5628% (0.57 0.02 0.02) = 99.253% kept HB3 PHE 45 - HA HIS 22 11.29 +/- 0.87 0.697% * 13.7211% (0.42 0.02 0.02) = 0.516% QG GLN 32 - HA HIS 22 15.00 +/- 0.96 0.133% * 27.4474% (0.85 0.02 0.02) = 0.196% HB VAL 107 - HA HIS 22 20.71 +/- 0.73 0.018% * 26.5475% (0.82 0.02 0.02) = 0.025% QE LYS+ 112 - HA HIS 22 21.58 +/- 0.87 0.013% * 13.7211% (0.42 0.02 0.02) = 0.010% Distance limit 3.23 A violated in 16 structures by 1.40 A, eliminated. Peak unassigned. Peak 2375 (1.67, 4.68, 56.96 ppm): 12 chemical-shift based assignments, quality = 0.351, support = 0.0196, residual support = 0.0196: T HB2 LEU 73 - HA HIS 22 9.88 +/- 0.70 36.302% * 28.4146% (0.26 10.00 0.02 0.02) = 75.115% kept HB VAL 83 - HA HIS 22 10.14 +/- 1.16 32.762% * 8.1833% (0.76 1.00 0.02 0.02) = 19.524% kept HD2 LYS+ 74 - HA HIS 22 10.42 +/- 0.96 27.058% * 1.7898% (0.17 1.00 0.02 0.02) = 3.527% kept HG3 PRO 93 - HA HIS 22 18.10 +/- 0.92 0.929% * 8.5362% (0.79 1.00 0.02 0.02) = 0.577% QD LYS+ 65 - HA HIS 22 18.13 +/- 1.27 1.027% * 7.4210% (0.69 1.00 0.02 0.02) = 0.555% HB3 MET 92 - HA HIS 22 18.76 +/- 1.27 0.834% * 4.2014% (0.39 1.00 0.02 0.02) = 0.255% QD LYS+ 102 - HA HIS 22 23.44 +/- 1.06 0.202% * 9.8627% (0.91 1.00 0.02 0.02) = 0.145% QD LYS+ 38 - HA HIS 22 23.35 +/- 0.38 0.206% * 9.4340% (0.87 1.00 0.02 0.02) = 0.142% QD LYS+ 106 - HA HIS 22 20.50 +/- 1.14 0.463% * 1.5768% (0.15 1.00 0.02 0.02) = 0.053% HB2 LYS+ 121 - HA HIS 22 26.72 +/- 0.84 0.090% * 7.0200% (0.65 1.00 0.02 0.02) = 0.046% HB2 LEU 123 - HA HIS 22 28.90 +/- 0.74 0.057% * 8.1833% (0.76 1.00 0.02 0.02) = 0.034% HD2 LYS+ 111 - HA HIS 22 27.78 +/- 0.81 0.071% * 5.3768% (0.50 1.00 0.02 0.02) = 0.028% Distance limit 3.39 A violated in 20 structures by 4.92 A, eliminated. Peak unassigned. Peak 2376 (8.91, 4.68, 56.96 ppm): 2 chemical-shift based assignments, quality = 0.386, support = 0.0198, residual support = 0.0198: HN ILE 19 - HA HIS 22 11.20 +/- 0.12 98.332% * 67.5049% (0.39 0.02 0.02) = 99.190% kept HN LEU 40 - HA HIS 22 22.18 +/- 0.66 1.668% * 32.4951% (0.19 0.02 0.02) = 0.810% Distance limit 3.51 A violated in 20 structures by 7.69 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 = 4.83, residual support = 25.0: O HN VAL 24 - HA THR 23 2.48 +/- 0.15 100.000% *100.0000% (0.64 4.83 24.99) = 100.000% kept Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2379 (9.23, 4.81, 72.92 ppm): 1 chemical-shift based assignment, quality = 0.487, support = 5.39, residual support = 25.0: HN VAL 24 - HB THR 23 2.62 +/- 0.36 100.000% *100.0000% (0.49 5.39 24.99) = 100.000% kept Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2380 (7.35, 1.28, 21.81 ppm): 24 chemical-shift based assignments, quality = 0.727, support = 4.74, residual support = 19.4: HN THR 23 - QG2 THR 23 3.65 +/- 0.09 93.411% * 62.8840% (0.73 4.80 19.31) = 97.672% kept HD2 HIS 22 - QG2 THR 23 6.19 +/- 0.17 3.963% * 35.3014% (0.76 2.56 23.88) = 2.326% kept HN LEU 67 - QG2 THR 39 8.94 +/- 0.47 0.456% * 0.0797% (0.22 0.02 0.02) = 0.001% HD1 TRP 49 - QB ALA 91 8.27 +/- 0.97 0.960% * 0.0340% (0.09 0.02 0.02) = 0.001% HE3 TRP 27 - QG2 THR 23 9.11 +/- 0.15 0.394% * 0.0804% (0.22 0.02 2.31) = 0.001% QE PHE 95 - QB ALA 91 10.06 +/- 1.00 0.295% * 0.0261% (0.07 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 23 14.86 +/- 0.72 0.022% * 0.3239% (0.90 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 23 15.34 +/- 0.53 0.018% * 0.2480% (0.69 0.02 0.02) = 0.000% HD21 ASN 35 - QG2 THR 39 10.77 +/- 0.61 0.156% * 0.0274% (0.08 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 39 13.78 +/- 0.51 0.034% * 0.0552% (0.15 0.02 0.02) = 0.000% HD21 ASN 35 - QG2 THR 23 16.35 +/- 0.47 0.012% * 0.1232% (0.34 0.02 0.02) = 0.000% HE3 TRP 27 - QG2 THR 39 11.94 +/- 0.66 0.081% * 0.0179% (0.05 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 91 11.71 +/- 1.20 0.120% * 0.0106% (0.03 0.02 0.02) = 0.000% HN LEU 67 - QG2 THR 23 21.26 +/- 0.39 0.002% * 0.3579% (0.99 0.02 0.02) = 0.000% HD2 HIS 22 - QG2 THR 39 16.43 +/- 0.83 0.012% * 0.0614% (0.17 0.02 0.02) = 0.000% HN THR 23 - QG2 THR 39 16.86 +/- 0.65 0.010% * 0.0584% (0.16 0.02 0.02) = 0.000% HN THR 23 - QB ALA 91 16.04 +/- 0.46 0.013% * 0.0276% (0.08 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 23 20.45 +/- 0.71 0.003% * 0.1004% (0.28 0.02 0.02) = 0.000% HD2 HIS 22 - QB ALA 91 17.61 +/- 1.52 0.009% * 0.0290% (0.08 0.02 0.02) = 0.000% HE3 TRP 27 - QB ALA 91 15.03 +/- 0.50 0.020% * 0.0085% (0.02 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 91 21.27 +/- 0.87 0.003% * 0.0376% (0.10 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 39 19.38 +/- 0.49 0.004% * 0.0224% (0.06 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 39 24.00 +/- 0.41 0.001% * 0.0721% (0.20 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 91 21.90 +/- 1.30 0.002% * 0.0129% (0.04 0.02 0.02) = 0.000% Distance limit 4.13 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 = 1.5, residual support = 7.49: HB3 ASP- 86 - HA VAL 83 2.90 +/- 0.83 99.885% * 89.7871% (0.34 1.50 7.49) = 99.996% kept HG3 MET 96 - HA VAL 83 11.37 +/- 0.47 0.088% * 3.5096% (1.00 0.02 0.02) = 0.003% HG2 GLU- 29 - HA VAL 83 14.07 +/- 0.57 0.024% * 0.7814% (0.22 0.02 0.02) = 0.000% HG2 GLU- 36 - HA VAL 83 20.29 +/- 0.66 0.002% * 3.2398% (0.92 0.02 0.02) = 0.000% HB3 ASP- 62 - HA VAL 83 24.35 +/- 0.73 0.001% * 2.6822% (0.76 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.04 A, kept. Peak 2382 (2.93, 3.81, 65.84 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 1.5, residual support = 7.49: T HB2 ASP- 86 - HA VAL 83 3.13 +/- 0.22 99.870% * 99.5017% (0.98 10.00 1.50 7.49) = 100.000% kept HB2 ASN 28 - HA VAL 83 10.12 +/- 0.40 0.095% * 0.1214% (0.90 1.00 0.02 0.39) = 0.000% HB2 ASN 35 - HA VAL 83 14.97 +/- 0.63 0.009% * 0.0983% (0.73 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA VAL 83 13.15 +/- 0.29 0.020% * 0.0376% (0.28 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA VAL 83 16.78 +/- 1.34 0.005% * 0.1084% (0.80 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA VAL 83 23.30 +/- 1.46 0.001% * 0.1327% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.01 A, kept. Peak 2383 (6.61, 3.81, 65.84 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 4.75, residual support = 86.9: O HN VAL 83 - HA VAL 83 2.78 +/- 0.02 99.997% * 98.9862% (0.57 4.75 86.90) = 100.000% kept HN CYS 50 - HA VAL 83 17.82 +/- 0.51 0.001% * 0.7110% (0.97 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 83 17.95 +/- 0.47 0.001% * 0.3029% (0.41 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2384 (8.31, 3.81, 65.84 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 1.5, residual support = 7.49: HN ASP- 86 - HA VAL 83 3.22 +/- 0.14 99.891% * 95.6743% (0.95 1.50 7.49) = 99.999% kept HN GLN 30 - HA VAL 83 11.99 +/- 0.46 0.041% * 1.3218% (0.98 0.02 0.02) = 0.001% HN GLU- 29 - HA VAL 83 11.20 +/- 0.35 0.060% * 0.7635% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HA VAL 83 16.72 +/- 0.37 0.005% * 0.6046% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HA VAL 83 20.24 +/- 2.12 0.002% * 0.7095% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HA VAL 83 25.37 +/- 1.23 0.000% * 0.9263% (0.69 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.72, support = 0.0199, residual support = 3.21: HD1 TRP 87 - HA VAL 83 4.65 +/- 0.06 94.003% * 16.2579% (0.73 0.02 3.22) = 95.983% kept HN TRP 27 - HA VAL 83 9.35 +/- 0.39 1.480% * 21.1793% (0.95 0.02 3.96) = 1.969% kept HE3 TRP 87 - HA VAL 83 7.93 +/- 0.19 3.893% * 6.2250% (0.28 0.02 3.22) = 1.522% kept HN ALA 91 - HA VAL 83 11.16 +/- 0.59 0.517% * 14.4837% (0.65 0.02 0.02) = 0.471% HN THR 39 - HA VAL 83 19.67 +/- 0.56 0.017% * 17.1105% (0.76 0.02 0.02) = 0.018% HN GLU- 36 - HA VAL 83 17.94 +/- 0.64 0.029% * 7.6371% (0.34 0.02 0.02) = 0.014% HN LYS+ 102 - HA VAL 83 16.62 +/- 0.62 0.047% * 4.4308% (0.20 0.02 0.02) = 0.013% HN ALA 61 - HA VAL 83 20.41 +/- 0.45 0.013% * 12.6757% (0.57 0.02 0.02) = 0.011% Distance limit 3.67 A violated in 20 structures by 0.94 A, eliminated. Peak unassigned. Peak 2386 (0.57, 3.77, 66.14 ppm): 9 chemical-shift based assignments, quality = 0.401, support = 2.42, residual support = 11.5: QD2 LEU 80 - HA VAL 24 2.11 +/- 0.39 83.787% * 72.5127% (0.41 2.48 11.52) = 94.464% kept QD1 LEU 80 - HA VAL 24 3.36 +/- 0.88 16.120% * 22.0841% (0.22 1.39 11.52) = 5.535% kept QD1 LEU 73 - HA VAL 24 7.59 +/- 0.49 0.071% * 1.1405% (0.80 0.02 0.02) = 0.001% QG2 VAL 41 - HA VAL 24 10.21 +/- 0.59 0.012% * 0.5346% (0.38 0.02 0.02) = 0.000% QD2 LEU 98 - HA VAL 24 10.75 +/- 0.50 0.009% * 0.3171% (0.22 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 24 16.34 +/- 0.53 0.001% * 1.1405% (0.80 0.02 0.02) = 0.000% QD2 LEU 63 - HA VAL 24 18.11 +/- 0.72 0.000% * 1.3148% (0.92 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 24 19.94 +/- 0.52 0.000% * 0.6386% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 24 18.64 +/- 0.75 0.000% * 0.3171% (0.22 0.02 0.02) = 0.000% Distance limit 2.97 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 = 65.6: O T HB VAL 24 - HA VAL 24 2.59 +/- 0.32 99.970% * 98.9275% (1.00 10.00 3.97 65.65) = 100.000% kept QB GLN 32 - HA VAL 24 10.46 +/- 0.36 0.029% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% T HB2 PRO 68 - HA VAL 24 25.03 +/- 1.02 0.000% * 0.8581% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA VAL 24 21.20 +/- 0.61 0.000% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA VAL 24 21.04 +/- 1.04 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA VAL 24 24.28 +/- 0.71 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2388 (2.99, 3.77, 66.14 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.0, residual support = 25.7: T HB3 TRP 27 - HA VAL 24 3.34 +/- 0.16 99.979% * 99.7179% (1.00 10.00 3.00 25.72) = 100.000% kept HB2 PHE 97 - HA VAL 24 18.64 +/- 0.48 0.004% * 0.0991% (0.99 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA VAL 24 17.51 +/- 1.12 0.005% * 0.0647% (0.65 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA VAL 24 16.73 +/- 0.74 0.007% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA VAL 24 19.68 +/- 0.56 0.003% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA VAL 24 19.88 +/- 0.71 0.002% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.05 A, kept. Peak 2389 (9.22, 3.77, 66.14 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.35, residual support = 65.6: O HN VAL 24 - HA VAL 24 2.80 +/- 0.03 100.000% *100.0000% (0.97 4.35 65.65) = 100.000% kept Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2390 (8.79, 3.77, 66.14 ppm): 3 chemical-shift based assignments, quality = 0.831, support = 5.6, residual support = 31.5: O HN GLU- 25 - HA VAL 24 3.61 +/- 0.02 65.362% * 63.5954% (0.92 5.61 37.08) = 76.878% kept HN ASN 28 - HA VAL 24 4.02 +/- 0.12 34.563% * 36.1721% (0.53 5.60 13.16) = 23.122% kept HN ASP- 44 - HA VAL 24 11.26 +/- 0.59 0.075% * 0.2325% (0.95 0.02 0.02) = 0.000% Distance limit 3.59 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 = 3.15, residual support = 25.7: HN TRP 27 - HA VAL 24 3.21 +/- 0.07 99.795% * 94.8440% (0.45 3.15 25.72) = 99.997% kept HD1 TRP 87 - HA VAL 24 9.28 +/- 0.36 0.181% * 1.3322% (0.99 0.02 0.02) = 0.003% HN GLU- 36 - HA VAL 24 15.84 +/- 0.20 0.007% * 1.1659% (0.87 0.02 0.02) = 0.000% HN THR 39 - HA VAL 24 18.40 +/- 0.26 0.003% * 1.3174% (0.98 0.02 0.02) = 0.000% HN LYS+ 102 - HA VAL 24 18.57 +/- 0.71 0.003% * 0.9232% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HA VAL 24 15.16 +/- 0.73 0.010% * 0.2354% (0.18 0.02 0.02) = 0.000% HN ALA 61 - HA VAL 24 19.46 +/- 0.62 0.002% * 0.1819% (0.14 0.02 0.02) = 0.000% Distance limit 3.55 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 = 3.35, residual support = 65.6: O T QG1 VAL 24 - HB VAL 24 2.11 +/- 0.01 99.990% * 98.9402% (0.98 10.00 3.35 65.65) = 100.000% kept HB3 LEU 31 - HB VAL 24 11.62 +/- 0.36 0.004% * 0.0571% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 11.72 +/- 0.30 0.003% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 14.11 +/- 0.76 0.001% * 0.0314% (0.31 1.00 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 23.55 +/- 0.92 0.000% * 0.5853% (0.58 10.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 16.70 +/- 0.81 0.000% * 0.0434% (0.43 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 19.62 +/- 1.02 0.000% * 0.0733% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 15.50 +/- 1.67 0.001% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 19.84 +/- 0.73 0.000% * 0.0338% (0.33 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 23.08 +/- 1.77 0.000% * 0.0597% (0.59 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 24.46 +/- 1.19 0.000% * 0.0531% (0.53 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 29.58 +/- 1.50 0.000% * 0.1009% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 65.6: O QG2 VAL 24 - HB VAL 24 2.13 +/- 0.01 99.996% * 97.9930% (1.00 3.46 65.65) = 100.000% kept HG LEU 63 - HB2 PRO 68 12.39 +/- 0.81 0.003% * 0.3293% (0.58 0.02 0.02) = 0.000% HG LEU 63 - HB VAL 24 23.35 +/- 1.34 0.000% * 0.5566% (0.98 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 16.70 +/- 0.81 0.000% * 0.0748% (0.13 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 PRO 68 22.43 +/- 0.71 0.000% * 0.3352% (0.59 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 19.62 +/- 1.02 0.000% * 0.1264% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 PRO 68 23.77 +/- 0.79 0.000% * 0.2173% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 24 28.47 +/- 1.56 0.000% * 0.3674% (0.65 0.02 0.02) = 0.000% Distance limit 3.08 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 = 0.821, support = 1.95, residual support = 8.23: QD2 LEU 80 - HB VAL 24 3.26 +/- 0.85 42.584% * 72.3094% (0.80 2.48 11.52) = 69.414% kept QG1 VAL 83 - HB VAL 24 3.12 +/- 0.83 57.197% * 23.7204% (0.87 0.75 0.78) = 30.585% kept QD1 LEU 73 - HB VAL 24 9.57 +/- 0.52 0.094% * 0.2998% (0.41 0.02 0.02) = 0.001% QD1 LEU 104 - HB2 PRO 68 13.11 +/- 1.75 0.024% * 0.4163% (0.57 0.02 0.02) = 0.000% QG2 ILE 89 - HB VAL 24 10.51 +/- 0.83 0.038% * 0.1818% (0.25 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 PRO 68 11.40 +/- 0.46 0.038% * 0.1773% (0.24 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 PRO 68 13.52 +/- 0.78 0.013% * 0.1773% (0.24 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 PRO 68 15.41 +/- 1.11 0.007% * 0.3297% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 24 20.13 +/- 1.01 0.001% * 0.7037% (0.97 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 24 18.05 +/- 0.86 0.002% * 0.2998% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 PRO 68 20.61 +/- 1.27 0.001% * 0.3454% (0.47 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 24 21.42 +/- 0.95 0.001% * 0.5573% (0.76 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 PRO 68 21.83 +/- 0.83 0.001% * 0.3742% (0.51 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 PRO 68 21.01 +/- 0.43 0.001% * 0.1076% (0.15 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.894, support = 3.95, residual support = 65.4: O T HA VAL 24 - HB VAL 24 2.59 +/- 0.32 90.167% * 96.2199% (0.90 10.00 3.97 65.65) = 99.657% kept O HD2 PRO 68 - HB2 PRO 68 3.85 +/- 0.00 9.830% * 3.0390% (0.10 1.00 5.47 34.63) = 0.343% HA LYS+ 38 - HB2 PRO 68 16.03 +/- 0.88 0.002% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 25.03 +/- 1.02 0.000% * 0.5692% (0.53 10.00 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 20.36 +/- 0.48 0.000% * 0.0962% (0.90 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 26.75 +/- 0.94 0.000% * 0.0188% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2396 (2.10, 1.10, 23.10 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.35, residual support = 65.6: O T HB VAL 24 - QG1 VAL 24 2.11 +/- 0.01 99.990% * 98.6521% (0.92 10.00 3.35 65.65) = 100.000% kept QB GLN 32 - QG1 VAL 24 10.12 +/- 0.54 0.009% * 0.1031% (0.97 1.00 0.02 0.02) = 0.000% T HB2 PRO 68 - QG1 VAL 24 23.55 +/- 0.92 0.000% * 1.0592% (0.99 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - QG1 VAL 24 19.96 +/- 0.52 0.000% * 0.0691% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG1 VAL 24 18.58 +/- 1.14 0.000% * 0.0330% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QG1 VAL 24 18.31 +/- 1.08 0.000% * 0.0266% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG1 VAL 24 22.38 +/- 0.92 0.000% * 0.0330% (0.31 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 24 23.86 +/- 3.00 0.000% * 0.0238% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 2397 (8.80, 2.11, 32.16 ppm): 8 chemical-shift based assignments, quality = 0.459, support = 5.82, residual support = 34.3: HN GLU- 25 - HB VAL 24 3.54 +/- 0.72 53.908% * 48.6361% (0.53 5.83 37.08) = 73.520% kept O HN ASN 69 - HB2 PRO 68 3.69 +/- 0.33 43.111% * 19.7922% (0.20 6.19 28.07) = 23.926% kept HN ASN 28 - HB VAL 24 5.75 +/- 0.22 2.946% * 30.9061% (0.92 2.11 13.16) = 2.553% kept HN ASP- 44 - HB VAL 24 13.31 +/- 1.07 0.028% * 0.1795% (0.57 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 17.14 +/- 0.60 0.005% * 0.1062% (0.33 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 22.97 +/- 0.88 0.001% * 0.1731% (0.55 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 25.38 +/- 0.55 0.000% * 0.1081% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 26.76 +/- 1.12 0.000% * 0.0987% (0.31 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.08 A, kept. Peak 2398 (9.23, 2.11, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 4.69, residual support = 65.6: O HN VAL 24 - HB VAL 24 2.58 +/- 0.16 100.000% * 99.7483% (0.38 4.69 65.65) = 100.000% kept HN VAL 24 - HB2 PRO 68 27.00 +/- 1.17 0.000% * 0.2517% (0.22 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 2399 (9.23, 1.10, 23.10 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 4.09, residual support = 65.6: HN VAL 24 - QG1 VAL 24 1.94 +/- 0.15 100.000% *100.0000% (0.73 4.09 65.65) = 100.000% kept Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2400 (8.80, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.11, residual support = 126.7: O HN GLU- 25 - HB2 GLU- 25 2.39 +/- 0.43 98.948% * 98.5282% (0.41 6.11 126.68) = 99.992% kept HN ASN 28 - HB2 GLU- 25 5.65 +/- 0.14 1.050% * 0.7687% (0.98 0.02 3.99) = 0.008% HN ASP- 44 - HB2 GLU- 25 15.78 +/- 0.46 0.002% * 0.3516% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB2 GLU- 25 25.18 +/- 0.66 0.000% * 0.3516% (0.45 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2401 (8.80, 2.01, 28.95 ppm): 4 chemical-shift based assignments, quality = 0.426, support = 5.84, residual support = 123.4: O HN GLU- 25 - HB3 GLU- 25 3.01 +/- 0.62 95.912% * 60.3474% (0.41 5.95 126.68) = 97.309% kept HN ASN 28 - HB3 GLU- 25 5.55 +/- 0.18 4.081% * 39.2104% (0.98 1.62 3.99) = 2.690% kept HN ASP- 44 - HB3 GLU- 25 16.04 +/- 0.43 0.006% * 0.2211% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB3 GLU- 25 25.01 +/- 0.71 0.000% * 0.2211% (0.45 0.02 0.02) = 0.000% Distance limit 3.39 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 = 28.1: HN THR 26 - HB3 GLU- 25 3.08 +/- 0.21 99.998% * 98.7456% (0.34 5.26 28.14) = 100.000% kept HN LEU 71 - HB3 GLU- 25 19.33 +/- 0.61 0.002% * 0.8412% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HB3 GLU- 25 32.05 +/- 0.41 0.000% * 0.4131% (0.38 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2403 (8.06, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.259, support = 2.0, residual support = 2.0: HN SER 85 - HA SER 82 3.35 +/- 0.15 98.744% * 88.7687% (0.26 2.00 2.00) = 99.978% kept HN GLN 32 - HA GLU- 25 8.44 +/- 0.15 0.404% * 3.4222% (1.00 0.02 0.02) = 0.016% HN LEU 80 - HA SER 82 7.96 +/- 0.28 0.600% * 0.3422% (0.10 0.02 0.02) = 0.002% HN LEU 80 - HA GLU- 25 9.83 +/- 0.53 0.178% * 1.0563% (0.31 0.02 0.02) = 0.002% HN ALA 34 - HA GLU- 25 12.29 +/- 0.23 0.042% * 1.4069% (0.41 0.02 0.02) = 0.001% HN SER 85 - HA GLU- 25 13.87 +/- 0.39 0.021% * 2.7403% (0.80 0.02 0.02) = 0.001% HN GLN 32 - HA SER 82 17.36 +/- 0.75 0.006% * 1.1086% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HA SER 82 20.06 +/- 0.74 0.002% * 0.4558% (0.13 0.02 0.02) = 0.000% HN CYS 53 - HA SER 82 19.31 +/- 0.66 0.003% * 0.1710% (0.05 0.02 0.02) = 0.000% HN CYS 53 - HA GLU- 25 24.42 +/- 0.59 0.001% * 0.5280% (0.15 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.02 A, kept. Peak 2404 (8.80, 4.18, 61.45 ppm): 8 chemical-shift based assignments, quality = 0.507, support = 5.44, residual support = 105.9: O HN GLU- 25 - HA GLU- 25 2.71 +/- 0.01 85.155% * 45.8042% (0.41 5.95 126.68) = 83.092% kept HN ASN 28 - HA GLU- 25 3.63 +/- 0.04 14.812% * 53.5827% (0.98 2.92 3.99) = 16.908% kept HN ASN 28 - HA SER 82 12.27 +/- 0.55 0.010% * 0.1189% (0.32 0.02 0.02) = 0.000% HN GLU- 25 - HA SER 82 11.26 +/- 0.48 0.017% * 0.0499% (0.13 0.02 0.02) = 0.000% HN ASP- 44 - HA GLU- 25 14.89 +/- 0.47 0.003% * 0.1678% (0.45 0.02 0.02) = 0.000% HN ASP- 44 - HA SER 82 15.15 +/- 0.39 0.003% * 0.0544% (0.15 0.02 0.02) = 0.000% HN ASN 69 - HA GLU- 25 24.23 +/- 0.52 0.000% * 0.1678% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HA SER 82 29.01 +/- 0.42 0.000% * 0.0544% (0.15 0.02 0.02) = 0.000% Distance limit 3.02 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 = 0.348, support = 3.17, residual support = 5.83: HN ALA 84 - HA SER 82 4.01 +/- 0.11 62.500% * 46.7421% (0.20 4.21 6.92) = 62.947% kept HD21 ASN 28 - HA GLU- 25 4.40 +/- 0.06 36.118% * 47.5995% (0.61 1.39 3.99) = 37.044% kept HE21 GLN 32 - HA GLU- 25 9.63 +/- 1.56 0.515% * 0.2515% (0.22 0.02 0.02) = 0.003% HZ2 TRP 87 - HA GLU- 25 10.69 +/- 0.84 0.201% * 0.4643% (0.41 0.02 0.02) = 0.002% HD21 ASN 28 - HA SER 82 9.80 +/- 0.58 0.321% * 0.2219% (0.20 0.02 0.02) = 0.002% HN ALA 84 - HA GLU- 25 11.85 +/- 0.30 0.096% * 0.6851% (0.61 0.02 0.02) = 0.001% HZ2 TRP 87 - HA SER 82 10.20 +/- 0.23 0.235% * 0.1504% (0.13 0.02 0.02) = 0.001% HN LEU 63 - HA GLU- 25 24.47 +/- 0.62 0.001% * 1.1195% (0.99 0.02 0.02) = 0.000% HN ILE 56 - HA GLU- 25 25.96 +/- 0.63 0.001% * 1.0684% (0.95 0.02 0.02) = 0.000% HN ILE 56 - HA SER 82 22.10 +/- 0.67 0.002% * 0.3461% (0.31 0.02 0.02) = 0.000% HN LYS+ 111 - HA SER 82 21.51 +/- 0.65 0.003% * 0.2219% (0.20 0.02 0.02) = 0.000% HN LYS+ 111 - HA GLU- 25 27.27 +/- 0.54 0.001% * 0.6851% (0.61 0.02 0.02) = 0.000% HE21 GLN 32 - HA SER 82 19.84 +/- 2.02 0.005% * 0.0815% (0.07 0.02 0.02) = 0.000% HN LEU 63 - HA SER 82 25.08 +/- 0.39 0.001% * 0.3626% (0.32 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.01 A, kept. Peak 2406 (2.92, 4.18, 61.45 ppm): 16 chemical-shift based assignments, quality = 0.991, support = 1.21, residual support = 3.99: HB2 ASN 28 - HA GLU- 25 3.58 +/- 0.07 97.248% * 91.4997% (0.99 1.21 3.99) = 99.987% kept HB2 ASP- 86 - HA SER 82 6.76 +/- 0.36 2.306% * 0.3592% (0.24 0.02 0.02) = 0.009% QE LYS+ 33 - HA GLU- 25 12.10 +/- 1.71 0.100% * 1.5236% (1.00 0.02 0.02) = 0.002% HB2 ASP- 86 - HA GLU- 25 12.37 +/- 0.57 0.060% * 1.1088% (0.73 0.02 0.02) = 0.001% HB2 ASN 35 - HA GLU- 25 12.54 +/- 0.26 0.054% * 0.5731% (0.38 0.02 0.02) = 0.000% HB2 ASP- 78 - HA SER 82 12.08 +/- 0.30 0.067% * 0.3000% (0.20 0.02 0.02) = 0.000% HB2 ASN 28 - HA SER 82 13.63 +/- 0.63 0.033% * 0.4903% (0.32 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 25 15.68 +/- 0.72 0.014% * 0.9262% (0.61 0.02 0.02) = 0.000% HB2 ASP- 76 - HA GLU- 25 13.41 +/- 0.48 0.036% * 0.3022% (0.20 0.02 0.02) = 0.000% HB2 ASP- 76 - HA SER 82 12.02 +/- 0.48 0.071% * 0.0979% (0.06 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 25 23.14 +/- 1.84 0.001% * 1.4096% (0.92 0.02 0.02) = 0.000% QE LYS+ 33 - HA SER 82 20.55 +/- 1.52 0.003% * 0.4936% (0.32 0.02 0.02) = 0.000% HB2 ASN 35 - HA SER 82 19.58 +/- 0.72 0.004% * 0.1856% (0.12 0.02 0.02) = 0.000% QE LYS+ 65 - HA SER 82 26.04 +/- 1.38 0.001% * 0.4566% (0.30 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 25 24.47 +/- 1.01 0.001% * 0.2067% (0.14 0.02 0.02) = 0.000% HB2 ASN 69 - HA SER 82 30.04 +/- 0.74 0.000% * 0.0669% (0.04 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.07 A, kept. Peak 2407 (1.36, 4.18, 61.45 ppm): 32 chemical-shift based assignments, quality = 0.315, support = 0.0197, residual support = 6.3: QB ALA 84 - HA SER 82 4.43 +/- 0.06 89.791% * 2.6264% (0.32 0.02 6.92) = 91.081% kept HB3 LEU 80 - HA SER 82 7.11 +/- 0.37 5.504% * 1.2898% (0.16 0.02 0.02) = 2.742% kept HB2 LEU 31 - HA GLU- 25 8.16 +/- 0.34 2.399% * 2.7903% (0.34 0.02 0.02) = 2.585% kept HB3 LEU 80 - HA GLU- 25 9.33 +/- 0.73 1.217% * 3.9817% (0.49 0.02 0.02) = 1.872% kept QB ALA 84 - HA GLU- 25 11.78 +/- 0.22 0.257% * 8.1077% (0.99 0.02 0.02) = 0.806% HB3 LEU 73 - HA GLU- 25 11.73 +/- 0.56 0.276% * 3.3630% (0.41 0.02 0.02) = 0.359% HG3 LYS+ 33 - HA GLU- 25 13.09 +/- 1.70 0.204% * 2.2744% (0.28 0.02 0.02) = 0.179% HG LEU 98 - HA GLU- 25 16.74 +/- 1.00 0.034% * 7.7381% (0.95 0.02 0.02) = 0.101% HB3 ASP- 44 - HA GLU- 25 17.71 +/- 0.93 0.023% * 5.9400% (0.73 0.02 0.02) = 0.054% HG LEU 98 - HA SER 82 16.60 +/- 0.55 0.033% * 2.5067% (0.31 0.02 0.02) = 0.032% HB3 PRO 93 - HA SER 82 17.41 +/- 0.47 0.025% * 2.6440% (0.32 0.02 0.02) = 0.025% HB3 ASP- 44 - HA SER 82 16.63 +/- 0.54 0.033% * 1.9242% (0.24 0.02 0.02) = 0.024% HB2 LEU 31 - HA SER 82 15.19 +/- 0.72 0.059% * 0.9039% (0.11 0.02 0.02) = 0.021% HB3 LEU 73 - HA SER 82 15.82 +/- 0.95 0.047% * 1.0894% (0.13 0.02 0.02) = 0.020% HB VAL 42 - HA GLU- 25 18.49 +/- 0.57 0.017% * 2.7903% (0.34 0.02 0.02) = 0.019% HB3 PRO 93 - HA GLU- 25 22.46 +/- 0.54 0.005% * 8.1620% (1.00 0.02 0.02) = 0.017% HG3 LYS+ 106 - HA SER 82 18.63 +/- 0.50 0.017% * 1.7142% (0.21 0.02 0.02) = 0.011% HG3 LYS+ 106 - HA GLU- 25 22.57 +/- 0.61 0.005% * 5.2918% (0.65 0.02 0.02) = 0.011% HG3 LYS+ 102 - HA GLU- 25 22.00 +/- 1.33 0.007% * 3.6674% (0.45 0.02 0.02) = 0.009% HB2 LEU 63 - HA GLU- 25 23.02 +/- 0.95 0.005% * 4.9615% (0.61 0.02 0.02) = 0.009% QB ALA 124 - HA GLU- 25 27.29 +/- 1.41 0.002% * 7.0957% (0.87 0.02 0.02) = 0.005% HB VAL 42 - HA SER 82 20.22 +/- 0.45 0.010% * 0.9039% (0.11 0.02 0.02) = 0.004% HG3 LYS+ 65 - HA GLU- 25 25.24 +/- 1.02 0.003% * 2.7903% (0.34 0.02 0.02) = 0.003% HG3 LYS+ 102 - HA SER 82 22.68 +/- 1.29 0.005% * 1.1880% (0.15 0.02 0.02) = 0.002% HB2 LEU 63 - HA SER 82 23.62 +/- 0.56 0.004% * 1.6072% (0.20 0.02 0.02) = 0.002% HG3 LYS+ 33 - HA SER 82 22.08 +/- 1.52 0.007% * 0.7368% (0.09 0.02 0.02) = 0.002% HG2 LYS+ 111 - HA SER 82 22.84 +/- 0.87 0.005% * 0.7368% (0.09 0.02 0.02) = 0.001% QB ALA 124 - HA SER 82 28.76 +/- 0.99 0.001% * 2.2986% (0.28 0.02 0.02) = 0.001% HB2 LYS+ 112 - HA GLU- 25 32.25 +/- 0.47 0.001% * 4.3037% (0.53 0.02 0.02) = 0.001% HB2 LYS+ 112 - HA SER 82 27.36 +/- 0.63 0.002% * 1.3942% (0.17 0.02 0.02) = 0.001% HG2 LYS+ 111 - HA GLU- 25 29.74 +/- 0.66 0.001% * 2.2744% (0.28 0.02 0.02) = 0.001% HG3 LYS+ 65 - HA SER 82 28.26 +/- 1.00 0.001% * 0.9039% (0.11 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 20 structures by 0.89 A, eliminated. Peak unassigned. Peak 2408 (1.04, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.466, support = 0.0197, residual support = 0.0197: QG2 VAL 108 - HA SER 82 12.98 +/- 0.64 73.969% * 7.4304% (0.30 0.02 0.02) = 61.447% kept QG2 VAL 108 - HA GLU- 25 18.51 +/- 0.89 8.821% * 22.9376% (0.92 0.02 0.02) = 22.620% kept HB2 LEU 104 - HA GLU- 25 23.13 +/- 0.69 2.385% * 19.8967% (0.80 0.02 0.02) = 5.305% kept QD1 ILE 119 - HA GLU- 25 22.07 +/- 0.50 3.140% * 12.0948% (0.49 0.02 0.02) = 4.247% kept HB2 LEU 104 - HA SER 82 22.71 +/- 0.26 2.636% * 6.4453% (0.26 0.02 0.02) = 1.900% kept QD1 ILE 119 - HA SER 82 20.99 +/- 0.48 4.257% * 3.9180% (0.16 0.02 0.02) = 1.865% kept HG LEU 63 - HA GLU- 25 24.32 +/- 1.01 1.777% * 5.5320% (0.22 0.02 0.02) = 1.099% kept HG3 LYS+ 112 - HA GLU- 25 31.29 +/- 1.11 0.388% * 15.0711% (0.61 0.02 0.02) = 0.654% HG3 LYS+ 112 - HA SER 82 26.86 +/- 1.05 0.976% * 4.8821% (0.20 0.02 0.02) = 0.533% HG LEU 63 - HA SER 82 24.56 +/- 0.56 1.650% * 1.7920% (0.07 0.02 0.02) = 0.331% Distance limit 3.83 A violated in 20 structures by 8.57 A, eliminated. Peak unassigned. Peak 2409 (2.22, 4.15, 66.74 ppm): 9 chemical-shift based assignments, quality = 0.243, support = 1.88, residual support = 8.17: HB2 GLU- 29 - HA THR 26 2.20 +/- 0.63 93.895% * 16.6812% (0.22 1.21 2.14) = 76.811% kept HB2 GLU- 25 - HA THR 26 4.60 +/- 0.46 6.093% * 77.6001% (0.31 4.07 28.14) = 23.188% kept HB3 ASP- 76 - HA THR 26 13.37 +/- 0.81 0.004% * 1.1070% (0.90 0.02 0.02) = 0.000% HB2 MET 96 - HA THR 26 15.54 +/- 0.37 0.002% * 1.1070% (0.90 0.02 0.02) = 0.000% QG GLN 17 - HA THR 26 14.67 +/- 1.56 0.004% * 0.5074% (0.41 0.02 0.02) = 0.000% HG2 GLU- 100 - HA THR 26 20.66 +/- 0.82 0.000% * 1.1676% (0.95 0.02 0.02) = 0.000% HB VAL 70 - HA THR 26 18.62 +/- 0.48 0.001% * 0.6008% (0.49 0.02 0.02) = 0.000% HB2 ASP- 105 - HA THR 26 24.25 +/- 0.42 0.000% * 0.8479% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - HA THR 26 25.18 +/- 1.48 0.000% * 0.3810% (0.31 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.03 A, kept. Peak 2410 (8.14, 4.15, 66.74 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 4.55, residual support = 35.4: O HN THR 26 - HA THR 26 2.82 +/- 0.01 99.996% * 98.5534% (0.34 4.55 35.39) = 100.000% kept HN LEU 71 - HA THR 26 15.35 +/- 0.52 0.004% * 0.9702% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HA THR 26 29.68 +/- 0.31 0.000% * 0.4765% (0.38 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.442, support = 1.42, residual support = 3.6: HN GLU- 29 - HA THR 26 2.98 +/- 0.12 87.103% * 13.5424% (0.22 0.98 2.14) = 52.651% kept HN GLN 30 - HA THR 26 4.15 +/- 0.17 12.886% * 82.3179% (0.69 1.92 5.23) = 47.348% kept HN GLU- 14 - HA THR 26 15.85 +/- 1.53 0.005% * 1.2227% (0.98 0.02 0.02) = 0.000% HN ASP- 86 - HA THR 26 15.71 +/- 0.26 0.004% * 0.7566% (0.61 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 26 19.30 +/- 0.46 0.001% * 1.0419% (0.84 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 26 22.03 +/- 1.28 0.001% * 1.1187% (0.90 0.02 0.02) = 0.000% Distance limit 3.67 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 = 0.39, support = 2.21, residual support = 13.8: HN THR 23 - HB THR 26 3.07 +/- 0.30 94.217% * 68.6021% (0.38 2.25 14.13) = 97.657% kept HD2 HIS 22 - HB THR 26 5.40 +/- 1.34 5.770% * 26.8755% (0.99 0.33 0.02) = 2.343% kept HD21 ASN 35 - HB THR 26 15.44 +/- 0.50 0.007% * 1.1161% (0.69 0.02 0.02) = 0.000% HD1 TRP 49 - HB THR 26 19.84 +/- 0.63 0.002% * 1.6104% (0.99 0.02 0.02) = 0.000% QE PHE 95 - HB THR 26 17.09 +/- 0.56 0.004% * 0.5542% (0.34 0.02 0.02) = 0.000% HN LEU 67 - HB THR 26 21.67 +/- 0.42 0.001% * 1.2417% (0.76 0.02 0.02) = 0.000% Distance limit 3.57 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 = 4.42, residual support = 22.1: HN TRP 27 - HB THR 26 3.23 +/- 0.10 99.963% * 98.0680% (0.84 4.42 22.08) = 100.000% kept HD1 TRP 87 - HB THR 26 14.11 +/- 0.37 0.015% * 0.4613% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - HB THR 26 15.32 +/- 0.17 0.009% * 0.2589% (0.49 0.02 0.02) = 0.000% HN THR 39 - HB THR 26 18.16 +/- 0.35 0.003% * 0.4770% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HB THR 26 19.48 +/- 0.92 0.002% * 0.2589% (0.49 0.02 0.02) = 0.000% HN ALA 61 - HB THR 26 19.43 +/- 0.54 0.002% * 0.2186% (0.41 0.02 0.02) = 0.000% HE3 TRP 87 - HB THR 26 17.13 +/- 0.53 0.005% * 0.0931% (0.18 0.02 0.02) = 0.000% HN LYS+ 102 - HB THR 26 20.90 +/- 0.85 0.001% * 0.1642% (0.31 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2414 (8.13, 4.23, 69.37 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.16, residual support = 35.4: O HN THR 26 - HB THR 26 1.97 +/- 0.02 100.000% * 99.8152% (0.80 4.16 35.39) = 100.000% kept HN LEU 71 - HB THR 26 16.64 +/- 0.56 0.000% * 0.1848% (0.31 0.02 0.02) = 0.000% Distance limit 3.24 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 = 0.75, residual support = 2.74: HA CYS 21 - QG2 THR 26 2.14 +/- 0.22 99.687% * 81.7100% (0.18 0.75 2.74) = 99.959% kept HA ALA 20 - QG2 THR 26 5.67 +/- 0.22 0.305% * 10.7923% (0.87 0.02 0.02) = 0.040% HA LEU 71 - QG2 THR 26 10.60 +/- 0.48 0.008% * 1.9197% (0.15 0.02 0.02) = 0.000% HA LYS+ 102 - QG2 THR 26 16.92 +/- 0.51 0.000% * 5.5780% (0.45 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.873, support = 0.0196, residual support = 0.0196: HB2 GLU- 14 - QG2 THR 26 11.03 +/- 1.11 66.200% * 18.7520% (0.92 0.02 0.02) = 75.435% kept HG2 MET 11 - QG2 THR 26 17.14 +/- 2.75 6.958% * 19.2160% (0.95 0.02 0.02) = 8.125% kept HB2 PRO 93 - QG2 THR 26 15.34 +/- 0.64 9.896% * 12.3210% (0.61 0.02 0.02) = 7.409% kept HG3 PRO 52 - QG2 THR 26 18.79 +/- 0.75 2.869% * 17.6208% (0.87 0.02 0.02) = 3.072% kept HG2 PRO 58 - QG2 THR 26 19.12 +/- 0.47 2.674% * 17.6208% (0.87 0.02 0.02) = 2.863% kept HB VAL 108 - QG2 THR 26 17.60 +/- 0.90 4.162% * 5.0653% (0.25 0.02 0.02) = 1.281% kept HB2 PRO 68 - QG2 THR 26 17.43 +/- 1.22 4.954% * 3.1343% (0.15 0.02 0.02) = 0.944% HB2 ARG+ 54 - QG2 THR 26 19.57 +/- 0.72 2.287% * 6.2698% (0.31 0.02 0.02) = 0.871% Distance limit 3.34 A violated in 20 structures by 7.05 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 = 5.23: T HG2 GLN 30 - QG2 THR 26 3.16 +/- 0.33 99.318% * 99.5048% (0.99 10.00 0.75 5.23) = 99.998% kept HB3 ASN 28 - QG2 THR 26 7.40 +/- 0.09 0.677% * 0.2584% (0.97 1.00 0.02 0.17) = 0.002% QE LYS+ 121 - QG2 THR 26 19.69 +/- 1.84 0.002% * 0.1624% (0.61 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - QG2 THR 26 18.29 +/- 0.48 0.003% * 0.0744% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.05 A, kept. Peak 2419 (0.58, 2.99, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.8, support = 2.87, residual support = 8.85: QD2 LEU 80 - HB3 TRP 27 2.85 +/- 0.50 85.891% * 58.9698% (0.80 2.93 8.90) = 95.841% kept QD1 LEU 73 - HB3 TRP 27 4.99 +/- 0.49 4.857% * 33.1986% (1.00 1.32 9.20) = 3.051% kept QG1 VAL 83 - HB3 TRP 27 4.37 +/- 0.52 9.233% * 6.3409% (0.18 1.44 3.96) = 1.108% kept QD1 LEU 63 - HB3 TRP 27 13.81 +/- 0.53 0.009% * 0.5023% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 TRP 27 15.51 +/- 0.70 0.005% * 0.2844% (0.57 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 TRP 27 16.56 +/- 0.71 0.003% * 0.2844% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 TRP 27 17.67 +/- 0.50 0.002% * 0.4196% (0.84 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2420 (3.78, 2.99, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.0, residual support = 25.7: T HA VAL 24 - HB3 TRP 27 3.34 +/- 0.16 99.318% * 98.5200% (0.76 10.00 3.00 25.72) = 100.000% kept HA VAL 83 - HB3 TRP 27 7.79 +/- 0.53 0.669% * 0.0174% (0.14 1.00 0.02 3.96) = 0.000% T HA LYS+ 38 - HB3 TRP 27 16.57 +/- 0.37 0.007% * 1.2636% (0.98 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 TRP 27 17.06 +/- 0.55 0.006% * 0.1989% (0.15 10.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.04 A, kept. Peak 2421 (3.77, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.0, residual support = 25.7: HA VAL 24 - HB2 TRP 27 2.06 +/- 0.09 99.999% * 99.1878% (0.97 3.00 25.72) = 100.000% kept HA LYS+ 38 - HB2 TRP 27 16.79 +/- 0.35 0.000% * 0.5487% (0.80 0.02 0.02) = 0.000% HA ALA 61 - HB2 TRP 27 17.87 +/- 0.70 0.000% * 0.0927% (0.14 0.02 0.02) = 0.000% HD2 PRO 68 - HB2 TRP 27 22.46 +/- 0.87 0.000% * 0.1709% (0.25 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2422 (0.59, 3.56, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.952, support = 2.93, residual support = 8.67: QD2 LEU 80 - HB2 TRP 27 2.79 +/- 0.47 79.728% * 80.8955% (0.98 3.00 8.90) = 95.295% kept QG1 VAL 83 - HB2 TRP 27 3.69 +/- 0.40 18.756% * 16.9397% (0.38 1.64 3.96) = 4.694% kept QD1 LEU 73 - HB2 TRP 27 5.90 +/- 0.50 1.506% * 0.4942% (0.90 0.02 9.20) = 0.011% QD1 LEU 63 - HB2 TRP 27 15.12 +/- 0.52 0.004% * 0.4942% (0.90 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 TRP 27 17.28 +/- 0.72 0.002% * 0.4602% (0.84 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 TRP 27 19.00 +/- 0.50 0.001% * 0.5461% (0.99 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 TRP 27 16.78 +/- 0.71 0.002% * 0.1701% (0.31 0.02 0.02) = 0.000% Distance limit 3.60 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 = 2.99, residual support = 18.2: QD1 LEU 31 - HA ASN 28 3.00 +/- 0.38 100.000% *100.0000% (0.76 2.99 18.22) = 100.000% kept Distance limit 3.57 A violated in 0 structures by 0.01 A, kept. Peak 2424 (4.03, 2.16, 36.74 ppm): 8 chemical-shift based assignments, quality = 0.223, support = 4.26, residual support = 93.2: O T HA GLU- 29 - HG3 GLU- 29 3.21 +/- 0.34 99.777% * 97.0747% (0.22 10.00 4.26 93.20) = 99.997% kept T HA LYS+ 33 - HG3 GLU- 29 10.02 +/- 0.65 0.172% * 1.4873% (0.34 10.00 0.02 0.02) = 0.003% HB2 SER 37 - HG3 GLU- 29 15.61 +/- 1.16 0.013% * 0.4208% (0.97 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 GLU- 29 18.15 +/- 0.95 0.005% * 0.2821% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLU- 29 15.50 +/- 0.96 0.013% * 0.0863% (0.20 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLU- 29 19.52 +/- 1.67 0.004% * 0.2995% (0.69 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLU- 29 14.22 +/- 0.84 0.016% * 0.0673% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 GLU- 29 29.32 +/- 0.86 0.000% * 0.2821% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Peak 2425 (7.19, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.66, residual support = 95.5: O HD1 TRP 27 - HB2 TRP 27 2.60 +/- 0.00 99.284% * 98.5330% (0.98 3.66 95.49) = 99.996% kept HE21 GLN 30 - HB2 TRP 27 6.73 +/- 1.51 0.715% * 0.5077% (0.92 0.02 0.02) = 0.004% QD PHE 59 - HB2 TRP 27 16.91 +/- 0.88 0.001% * 0.5391% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 TRP 27 23.26 +/- 0.41 0.000% * 0.4203% (0.76 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2426 (7.74, 3.56, 30.32 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.18, residual support = 95.5: O HN TRP 27 - HB2 TRP 27 2.13 +/- 0.05 99.978% * 98.1659% (0.76 5.18 95.49) = 100.000% kept HD1 TRP 87 - HB2 TRP 27 9.18 +/- 0.26 0.016% * 0.4578% (0.92 0.02 6.25) = 0.000% HN GLU- 36 - HB2 TRP 27 14.10 +/- 0.24 0.001% * 0.2808% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB2 TRP 27 16.47 +/- 0.28 0.000% * 0.4692% (0.95 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 TRP 27 12.06 +/- 0.47 0.003% * 0.0671% (0.14 0.02 6.25) = 0.000% HN ALA 91 - HB2 TRP 27 15.58 +/- 0.73 0.001% * 0.2039% (0.41 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 TRP 27 17.07 +/- 0.71 0.000% * 0.1861% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HB2 TRP 27 18.20 +/- 0.68 0.000% * 0.1692% (0.34 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2427 (8.81, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.29, residual support = 43.8: HN ASN 28 - HB2 TRP 27 2.83 +/- 0.11 95.319% * 99.5395% (0.92 5.29 43.79) = 99.997% kept HN GLU- 25 - HB2 TRP 27 4.71 +/- 0.08 4.623% * 0.0629% (0.15 0.02 0.23) = 0.003% HN ASP- 44 - HB2 TRP 27 9.94 +/- 0.54 0.058% * 0.0714% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB2 TRP 27 21.04 +/- 0.45 0.001% * 0.3263% (0.80 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2428 (7.33, 2.99, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.777, support = 3.86, residual support = 89.9: O HE3 TRP 27 - HB3 TRP 27 2.96 +/- 0.05 92.311% * 54.7291% (0.76 3.95 95.49) = 93.969% kept HN THR 23 - HB3 TRP 27 4.58 +/- 0.28 7.343% * 44.1561% (0.98 2.49 2.31) = 6.031% kept HD2 HIS 22 - HB3 TRP 27 7.68 +/- 0.48 0.329% * 0.0807% (0.22 0.02 0.02) = 0.000% QE PHE 95 - HB3 TRP 27 13.20 +/- 0.65 0.013% * 0.3591% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 27 19.15 +/- 0.44 0.001% * 0.2489% (0.69 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 TRP 27 17.09 +/- 0.47 0.003% * 0.1236% (0.34 0.02 0.02) = 0.000% QD PHE 55 - HB3 TRP 27 20.70 +/- 0.77 0.001% * 0.3026% (0.84 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.98, support = 4.08, residual support = 95.4: O HD1 TRP 27 - HB3 TRP 27 3.61 +/- 0.03 88.395% * 98.6856% (0.98 4.09 95.49) = 99.940% kept HE21 GLN 30 - HB3 TRP 27 5.71 +/- 1.44 11.588% * 0.4549% (0.92 0.02 0.02) = 0.060% QD PHE 59 - HB3 TRP 27 15.42 +/- 0.89 0.015% * 0.4830% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB3 TRP 27 22.11 +/- 0.32 0.002% * 0.3766% (0.76 0.02 0.02) = 0.000% Distance limit 3.83 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 = 5.43, residual support = 95.5: O HN TRP 27 - HB3 TRP 27 2.86 +/- 0.09 99.831% * 98.2489% (0.76 5.43 95.49) = 99.999% kept HD1 TRP 87 - HB3 TRP 27 8.75 +/- 0.32 0.126% * 0.4371% (0.92 0.02 6.25) = 0.001% HN GLU- 36 - HB3 TRP 27 14.20 +/- 0.17 0.007% * 0.2681% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB3 TRP 27 16.02 +/- 0.31 0.003% * 0.4479% (0.95 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 TRP 27 11.74 +/- 0.46 0.022% * 0.0641% (0.14 0.02 6.25) = 0.000% HN ALA 91 - HB3 TRP 27 14.86 +/- 0.78 0.005% * 0.1947% (0.41 0.02 0.02) = 0.000% HN ALA 61 - HB3 TRP 27 16.46 +/- 0.68 0.003% * 0.1615% (0.34 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 TRP 27 16.67 +/- 0.75 0.003% * 0.1777% (0.38 0.02 0.02) = 0.000% Distance limit 3.19 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 4.10 +/- 0.05 99.992% * 99.4707% (0.65 5.76 43.79) = 100.000% kept HN ASN 69 - HB3 TRP 27 19.79 +/- 0.48 0.008% * 0.5293% (0.99 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.47 A, kept. Peak 2432 (7.88, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.223, support = 3.66, residual support = 18.2: HN LEU 31 - HA ASN 28 3.02 +/- 0.10 99.943% * 95.2310% (0.22 3.66 18.22) = 99.999% kept HN LYS+ 38 - HA ASN 28 12.26 +/- 0.19 0.023% * 2.2916% (0.98 0.02 0.02) = 0.001% HN SER 37 - HA ASN 28 11.54 +/- 0.27 0.033% * 0.4094% (0.18 0.02 0.02) = 0.000% HN ASP- 62 - HA ASN 28 21.51 +/- 0.78 0.001% * 0.6500% (0.28 0.02 0.02) = 0.000% HN ARG+ 54 - HA ASN 28 24.44 +/- 0.70 0.000% * 1.4180% (0.61 0.02 0.02) = 0.000% Distance limit 3.91 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 = 4.78, residual support = 8.13: HN GLN 30 - HA ASN 28 3.96 +/- 0.08 98.459% * 93.8623% (0.18 4.78 8.13) = 99.991% kept HN ASN 35 - HA ASN 28 8.00 +/- 0.18 1.471% * 0.4988% (0.22 0.02 0.02) = 0.008% HN LYS+ 99 - HA ASN 28 14.21 +/- 0.59 0.048% * 2.0683% (0.92 0.02 0.02) = 0.001% HE1 HIS 122 - HA ASN 28 18.73 +/- 1.92 0.011% * 1.9436% (0.87 0.02 0.02) = 0.000% HN GLU- 14 - HA ASN 28 18.40 +/- 1.72 0.012% * 1.6270% (0.73 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.13 A, kept. Peak 2434 (8.82, 2.93, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 6.35, residual support = 91.3: O HN ASN 28 - HB2 ASN 28 2.81 +/- 0.06 99.952% * 99.2744% (0.65 6.35 91.32) = 100.000% kept HN ASN 28 - HB2 ASN 35 10.16 +/- 0.15 0.045% * 0.0973% (0.20 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 35 16.88 +/- 0.71 0.002% * 0.1491% (0.31 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 28 21.90 +/- 0.56 0.000% * 0.4792% (0.99 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2435 (6.96, 2.73, 38.30 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.22, residual support = 91.3: O HD22 ASN 28 - HB3 ASN 28 3.07 +/- 0.10 99.996% * 99.8423% (0.98 3.22 91.32) = 100.000% kept QE PHE 72 - HB3 ASN 28 16.89 +/- 0.47 0.004% * 0.1577% (0.25 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2436 (7.62, 2.73, 38.30 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.22, residual support = 91.3: O HD21 ASN 28 - HB3 ASN 28 3.89 +/- 0.05 98.091% * 98.5251% (0.87 3.22 91.32) = 99.986% kept HZ2 TRP 87 - HB3 ASN 28 7.81 +/- 0.80 1.876% * 0.6912% (0.98 0.02 0.02) = 0.013% QE PHE 60 - HB3 ASN 28 15.58 +/- 1.79 0.030% * 0.4844% (0.69 0.02 0.02) = 0.000% HN LEU 63 - HB3 ASN 28 22.88 +/- 0.82 0.002% * 0.1758% (0.25 0.02 0.02) = 0.000% HN ILE 56 - HB3 ASN 28 25.62 +/- 0.73 0.001% * 0.1235% (0.18 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.52 A, kept. Peak 2437 (8.31, 2.73, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.515, support = 5.37, residual support = 27.8: HN GLU- 29 - HB3 ASN 28 3.98 +/- 0.07 87.307% * 46.3799% (0.45 5.73 31.00) = 85.984% kept HN GLN 30 - HB3 ASN 28 5.50 +/- 0.09 12.553% * 52.5795% (0.92 3.15 8.13) = 14.015% kept HN ASP- 86 - HB3 ASN 28 12.29 +/- 0.51 0.104% * 0.3133% (0.87 0.02 0.02) = 0.001% HN LYS+ 99 - HB3 ASN 28 15.69 +/- 0.73 0.025% * 0.2045% (0.57 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASN 28 19.94 +/- 1.76 0.007% * 0.2892% (0.80 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASN 28 20.81 +/- 2.06 0.005% * 0.2337% (0.65 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.18 A, kept. Peak 2438 (8.81, 2.73, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.08, residual support = 91.3: O HN ASN 28 - HB3 ASN 28 3.52 +/- 0.02 98.544% * 99.5988% (0.92 6.08 91.32) = 99.999% kept HN GLU- 25 - HB3 ASN 28 7.13 +/- 0.10 1.424% * 0.0548% (0.15 0.02 3.99) = 0.001% HN ASP- 44 - HB3 ASN 28 13.66 +/- 0.54 0.030% * 0.0622% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB3 ASN 28 21.62 +/- 0.62 0.002% * 0.2843% (0.80 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.13 A, kept. Peak 2439 (8.33, 2.93, 38.30 ppm): 10 chemical-shift based assignments, quality = 0.367, support = 0.0197, residual support = 7.92: HN GLN 30 - HB2 ASN 28 4.88 +/- 0.11 94.744% * 7.8959% (0.38 0.02 8.13) = 97.453% kept HN GLN 30 - HB2 ASN 35 8.32 +/- 0.12 3.909% * 2.4562% (0.12 0.02 0.02) = 1.251% kept HN LYS+ 99 - HB2 ASN 35 10.87 +/- 0.60 0.832% * 6.5298% (0.31 0.02 0.02) = 0.708% HN ASP- 86 - HB2 ASN 28 13.19 +/- 0.45 0.249% * 6.4934% (0.31 0.02 0.02) = 0.210% HN LYS+ 99 - HB2 ASN 28 16.99 +/- 0.67 0.056% * 20.9915% (1.00 0.02 0.02) = 0.152% HN GLU- 14 - HB2 ASN 28 19.24 +/- 1.70 0.031% * 19.9013% (0.95 0.02 0.02) = 0.080% HE1 HIS 122 - HB2 ASN 35 17.42 +/- 2.14 0.059% * 6.5298% (0.31 0.02 0.02) = 0.050% HN GLU- 14 - HB2 ASN 35 17.91 +/- 2.28 0.054% * 6.1907% (0.29 0.02 0.02) = 0.043% HE1 HIS 122 - HB2 ASN 28 21.66 +/- 1.86 0.014% * 20.9915% (1.00 0.02 0.02) = 0.039% HN ASP- 86 - HB2 ASN 35 17.09 +/- 0.61 0.053% * 2.0199% (0.10 0.02 0.02) = 0.014% Distance limit 3.12 A violated in 20 structures by 1.73 A, eliminated. Peak unassigned. Peak 2440 (7.62, 2.93, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 3.5, residual support = 91.3: O HD21 ASN 28 - HB2 ASN 28 4.08 +/- 0.03 98.341% * 97.7446% (0.61 3.50 91.32) = 99.991% kept HZ2 TRP 87 - HB2 ASN 28 9.04 +/- 0.74 0.994% * 0.7375% (0.80 0.02 0.02) = 0.008% HZ2 TRP 87 - HB2 ASN 35 10.59 +/- 0.56 0.341% * 0.2294% (0.25 0.02 0.02) = 0.001% HD21 ASN 28 - HB2 ASN 35 11.09 +/- 0.24 0.246% * 0.1738% (0.19 0.02 0.02) = 0.000% QE PHE 60 - HB2 ASN 28 15.67 +/- 1.65 0.038% * 0.8502% (0.92 0.02 0.02) = 0.000% QE PHE 60 - HB2 ASN 35 15.82 +/- 2.16 0.040% * 0.2645% (0.29 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.52 A, kept. Peak 2441 (8.33, 4.00, 59.66 ppm): 15 chemical-shift based assignments, quality = 0.486, support = 6.02, residual support = 25.6: O HN GLN 30 - HA GLU- 29 3.57 +/- 0.02 96.726% * 96.5270% (0.49 6.02 25.65) = 99.997% kept HN GLN 30 - HA GLN 32 6.78 +/- 0.12 2.085% * 0.0718% (0.11 0.02 1.71) = 0.002% HN GLN 30 - HA LYS+ 33 7.69 +/- 0.24 0.995% * 0.0879% (0.13 0.02 0.02) = 0.001% HN GLU- 14 - HA LYS+ 33 13.38 +/- 2.46 0.069% * 0.1790% (0.27 0.02 0.02) = 0.000% HN GLU- 14 - HA GLU- 29 16.17 +/- 1.84 0.015% * 0.6526% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 17.19 +/- 0.57 0.008% * 0.6355% (0.96 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 32 13.45 +/- 0.53 0.035% * 0.1423% (0.22 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 14.27 +/- 0.49 0.024% * 0.1743% (0.26 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 16.42 +/- 0.37 0.010% * 0.2707% (0.41 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 17.37 +/- 2.27 0.010% * 0.1462% (0.22 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 21.46 +/- 1.54 0.002% * 0.6526% (0.99 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 18.81 +/- 1.32 0.005% * 0.1790% (0.27 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 19.40 +/- 1.89 0.004% * 0.1462% (0.22 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 17.21 +/- 0.64 0.008% * 0.0606% (0.09 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 20.62 +/- 0.55 0.003% * 0.0742% (0.11 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.51 A, kept. Peak 2442 (8.31, 2.25, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.611, support = 5.9, residual support = 65.4: O HN GLU- 29 - HB2 GLU- 29 2.55 +/- 0.44 76.479% * 30.3344% (0.41 5.80 93.20) = 58.876% kept HN GLN 30 - HB2 GLU- 29 3.12 +/- 0.47 23.515% * 68.9118% (0.90 6.04 25.65) = 41.124% kept HN GLU- 14 - HB2 GLU- 29 15.01 +/- 1.71 0.003% * 0.2124% (0.84 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLU- 29 16.48 +/- 0.71 0.001% * 0.2124% (0.84 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 29 18.28 +/- 0.53 0.001% * 0.1543% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 29 21.44 +/- 1.41 0.000% * 0.1747% (0.69 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.668, support = 5.29, residual support = 57.5: HN GLN 30 - HB3 GLU- 29 3.57 +/- 0.22 38.204% * 63.4902% (0.90 4.81 25.65) = 52.805% kept O HN GLU- 29 - HB3 GLU- 29 3.25 +/- 0.55 61.503% * 35.2476% (0.41 5.82 93.20) = 47.194% kept HN GLN 30 - QB GLU- 36 9.16 +/- 0.24 0.149% * 0.0818% (0.28 0.02 0.02) = 0.000% HN GLU- 14 - HB3 GLU- 29 14.55 +/- 1.96 0.015% * 0.2459% (0.84 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 36 10.30 +/- 0.28 0.074% * 0.0375% (0.13 0.02 0.02) = 0.000% HN GLU- 14 - QB GLU- 36 13.77 +/- 2.34 0.028% * 0.0762% (0.26 0.02 0.02) = 0.000% HN LYS+ 99 - QB GLU- 36 13.14 +/- 0.45 0.017% * 0.0553% (0.19 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 29 17.37 +/- 0.61 0.003% * 0.2459% (0.84 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 29 18.43 +/- 0.58 0.002% * 0.1786% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - QB GLU- 36 18.00 +/- 1.45 0.003% * 0.0626% (0.21 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 29 21.71 +/- 1.31 0.001% * 0.2022% (0.69 0.02 0.02) = 0.000% HN ASP- 86 - QB GLU- 36 19.88 +/- 0.55 0.001% * 0.0762% (0.26 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.05 A, kept. Peak 2444 (2.44, 2.15, 30.32 ppm): 16 chemical-shift based assignments, quality = 0.909, support = 4.43, residual support = 92.3: O T HG2 GLU- 29 - HB3 GLU- 29 2.80 +/- 0.14 30.985% * 95.1378% (0.99 10.00 4.45 93.20) = 91.392% kept O T HG2 GLU- 36 - QB GLU- 36 2.43 +/- 0.10 68.986% * 4.0244% (0.04 10.00 4.28 82.87) = 8.607% kept T HG2 GLU- 29 - QB GLU- 36 9.69 +/- 0.56 0.018% * 0.2947% (0.31 10.00 0.02 0.02) = 0.000% T HG2 GLU- 36 - HB3 GLU- 29 11.13 +/- 0.76 0.008% * 0.1299% (0.14 10.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB3 GLU- 29 15.98 +/- 0.60 0.001% * 0.0951% (0.99 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HB3 GLU- 29 17.45 +/- 0.64 0.001% * 0.0543% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - QB GLU- 36 17.95 +/- 0.67 0.000% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HB3 GLU- 29 17.71 +/- 0.81 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HG3 MET 96 - QB GLU- 36 16.38 +/- 0.71 0.001% * 0.0083% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB3 GLU- 29 24.69 +/- 0.80 0.000% * 0.0659% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLU- 36 20.84 +/- 0.48 0.000% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB3 GLU- 29 26.09 +/- 0.86 0.000% * 0.0543% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QB GLU- 36 23.51 +/- 0.78 0.000% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 29 23.45 +/- 0.56 0.000% * 0.0190% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLU- 36 25.25 +/- 0.88 0.000% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 107 - QB GLU- 36 22.22 +/- 0.43 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.88 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 4.44 +/- 0.61 99.815% * 23.5232% (0.95 0.02 0.02) = 99.914% kept HD2 LYS+ 74 - HA GLN 30 13.64 +/- 0.53 0.147% * 9.3329% (0.38 0.02 0.02) = 0.058% QB ALA 57 - HA GLN 30 17.85 +/- 0.69 0.030% * 17.0813% (0.69 0.02 0.02) = 0.022% HB3 LEU 123 - HA GLN 30 24.71 +/- 0.77 0.004% * 23.5232% (0.95 0.02 0.02) = 0.004% HD3 LYS+ 111 - HA GLN 30 30.15 +/- 0.54 0.001% * 18.0571% (0.73 0.02 0.02) = 0.001% HG3 ARG+ 54 - HA GLN 30 27.12 +/- 1.05 0.002% * 8.4823% (0.34 0.02 0.02) = 0.001% Distance limit 3.65 A violated in 10 structures by 0.82 A, eliminated. Peak unassigned. Peak 2446 (0.83, 3.84, 58.37 ppm): 5 chemical-shift based assignments, quality = 0.153, support = 0.0199, residual support = 0.0199: QD1 LEU 71 - HA GLN 30 5.08 +/- 1.07 99.749% * 8.2693% (0.15 0.02 0.02) = 99.353% kept QD2 LEU 123 - HA GLN 30 20.23 +/- 0.73 0.058% * 48.0646% (0.90 0.02 0.02) = 0.337% HB3 LEU 104 - HA GLN 30 19.51 +/- 0.60 0.063% * 22.0331% (0.41 0.02 0.02) = 0.168% QD1 LEU 123 - HA GLN 30 18.41 +/- 0.94 0.107% * 8.2693% (0.15 0.02 0.02) = 0.107% HG3 LYS+ 121 - HA GLN 30 23.45 +/- 0.64 0.022% * 13.3638% (0.25 0.02 0.02) = 0.035% Distance limit 3.86 A violated in 12 structures by 1.23 A, eliminated. Peak unassigned. Peak 2447 (8.31, 3.84, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.48, residual support = 162.4: O HN GLN 30 - HA GLN 30 2.83 +/- 0.02 97.764% * 99.0102% (0.98 6.48 162.41) = 99.996% kept HN GLU- 29 - HA GLN 30 5.32 +/- 0.04 2.206% * 0.1766% (0.57 0.02 25.65) = 0.004% HN GLU- 14 - HA GLN 30 12.48 +/- 1.87 0.022% * 0.2142% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 30 14.83 +/- 0.57 0.005% * 0.1398% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 30 17.18 +/- 0.37 0.002% * 0.2950% (0.95 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 30 17.84 +/- 1.24 0.002% * 0.1641% (0.53 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.971, support = 6.57, residual support = 160.8: O HN GLN 30 - HB2 GLN 30 3.55 +/- 0.04 96.943% * 74.8739% (0.98 6.64 162.41) = 99.027% kept HN GLU- 29 - HB2 GLN 30 6.37 +/- 0.06 2.907% * 24.5258% (0.57 3.76 25.65) = 0.973% HN GLU- 14 - HB2 GLN 30 12.44 +/- 1.73 0.091% * 0.1581% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLN 30 13.52 +/- 0.61 0.033% * 0.1032% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLN 30 16.09 +/- 0.47 0.011% * 0.2178% (0.95 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLN 30 15.76 +/- 1.26 0.014% * 0.1211% (0.53 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.07 A, kept. Peak 2449 (8.32, 1.89, 28.09 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.94, residual support = 162.4: O HN GLN 30 - HB3 GLN 30 2.50 +/- 0.18 98.679% * 98.4440% (0.65 6.94 162.41) = 99.999% kept HN GLU- 29 - HB3 GLN 30 5.15 +/- 0.21 1.307% * 0.0868% (0.20 0.02 25.65) = 0.001% HN GLU- 14 - HB3 GLN 30 13.96 +/- 1.64 0.006% * 0.4350% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLN 30 13.58 +/- 0.55 0.004% * 0.3807% (0.87 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLN 30 14.55 +/- 0.42 0.003% * 0.2485% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLN 30 16.23 +/- 1.30 0.002% * 0.4051% (0.92 0.02 0.02) = 0.000% Distance limit 3.47 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 = 7.45, residual support = 162.4: HN GLN 30 - HG2 GLN 30 2.60 +/- 0.62 97.484% * 98.5499% (0.65 7.45 162.41) = 99.998% kept HN GLU- 29 - HG2 GLN 30 4.84 +/- 0.70 2.462% * 0.0809% (0.20 0.02 25.65) = 0.002% HN GLU- 14 - HG2 GLN 30 12.74 +/- 1.78 0.045% * 0.4053% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 GLN 30 16.04 +/- 0.59 0.004% * 0.3547% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 GLN 30 18.12 +/- 1.30 0.002% * 0.3775% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HG2 GLN 30 16.12 +/- 0.59 0.003% * 0.2315% (0.57 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.03 A, kept. Peak 2451 (7.19, 2.73, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.52, residual support = 162.4: O HE21 GLN 30 - HG2 GLN 30 3.55 +/- 0.29 99.344% * 98.6488% (0.87 4.52 162.41) = 99.997% kept HD1 TRP 27 - HG2 GLN 30 8.46 +/- 0.58 0.643% * 0.5026% (1.00 0.02 0.02) = 0.003% QD PHE 59 - HG2 GLN 30 16.55 +/- 1.03 0.012% * 0.5026% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HG2 GLN 30 26.63 +/- 0.52 0.001% * 0.3460% (0.69 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 1 structures by 0.14 A, kept. Peak 2452 (7.19, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 3.65, residual support = 162.4: O HE21 GLN 30 - HG3 GLN 30 3.43 +/- 0.59 96.954% * 97.7338% (0.87 3.65 162.41) = 99.995% kept HD1 TRP 27 - HG3 GLN 30 9.13 +/- 0.61 0.409% * 0.6157% (1.00 0.02 0.02) = 0.003% QD PHE 59 - HB2 LYS+ 111 8.29 +/- 0.42 0.772% * 0.1238% (0.20 0.02 0.02) = 0.001% QD PHE 59 - HB2 PRO 93 7.68 +/- 0.52 1.273% * 0.0480% (0.08 0.02 0.02) = 0.001% HH2 TRP 49 - HB2 PRO 93 8.88 +/- 0.65 0.523% * 0.0330% (0.05 0.02 0.02) = 0.000% QD PHE 59 - HG3 GLN 30 16.39 +/- 1.05 0.012% * 0.6157% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 LYS+ 111 13.93 +/- 1.24 0.033% * 0.0852% (0.14 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 PRO 93 17.14 +/- 0.64 0.009% * 0.0480% (0.08 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 PRO 93 16.95 +/- 1.22 0.011% * 0.0417% (0.07 0.02 0.02) = 0.000% HH2 TRP 49 - HG3 GLN 30 26.86 +/- 0.68 0.001% * 0.4239% (0.69 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 111 24.71 +/- 0.72 0.001% * 0.1238% (0.20 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 LYS+ 111 24.27 +/- 0.85 0.001% * 0.1076% (0.17 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.19 A, kept. Peak 2453 (8.32, 2.03, 33.78 ppm): 18 chemical-shift based assignments, quality = 0.647, support = 6.29, residual support = 162.4: HN GLN 30 - HG3 GLN 30 3.11 +/- 0.66 96.542% * 97.7361% (0.65 6.29 162.41) = 99.996% kept HN GLU- 29 - HG3 GLN 30 5.47 +/- 0.75 3.341% * 0.0950% (0.20 0.02 25.65) = 0.003% HN GLU- 14 - HG3 GLN 30 12.11 +/- 1.58 0.057% * 0.4759% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HG3 GLN 30 15.93 +/- 0.59 0.009% * 0.4165% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 GLN 30 17.78 +/- 1.17 0.005% * 0.4432% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HG3 GLN 30 16.66 +/- 0.53 0.006% * 0.2718% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 LYS+ 111 15.34 +/- 0.67 0.011% * 0.0891% (0.19 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 PRO 93 15.68 +/- 1.00 0.010% * 0.0345% (0.07 0.02 0.02) = 0.000% HN ASP- 86 - HB2 PRO 93 15.21 +/- 0.37 0.011% * 0.0212% (0.04 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 LYS+ 111 20.35 +/- 0.39 0.002% * 0.0837% (0.17 0.02 0.02) = 0.000% HN ASP- 86 - HB2 LYS+ 111 21.10 +/- 0.67 0.002% * 0.0546% (0.11 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 PRO 93 19.64 +/- 0.22 0.002% * 0.0325% (0.07 0.02 0.02) = 0.000% HN GLN 30 - HB2 PRO 93 20.11 +/- 0.56 0.002% * 0.0242% (0.05 0.02 0.02) = 0.000% HN GLN 30 - HB2 LYS+ 111 27.45 +/- 0.50 0.000% * 0.0624% (0.13 0.02 0.02) = 0.000% HN GLU- 14 - HB2 PRO 93 25.44 +/- 1.28 0.000% * 0.0371% (0.08 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 111 31.71 +/- 0.95 0.000% * 0.0957% (0.20 0.02 0.02) = 0.000% HN GLU- 29 - HB2 PRO 93 21.31 +/- 0.58 0.001% * 0.0074% (0.02 0.02 0.02) = 0.000% HN GLU- 29 - HB2 LYS+ 111 29.01 +/- 0.55 0.000% * 0.0191% (0.04 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.03 A, kept. Peak 2454 (0.81, 1.89, 28.09 ppm): 5 chemical-shift based assignments, quality = 0.171, support = 4.93, residual support = 42.7: HG LEU 31 - HB3 GLN 30 4.18 +/- 0.40 48.811% * 74.0341% (0.15 1.00 5.84 51.00) = 82.130% kept QD2 LEU 73 - HB3 GLN 30 4.11 +/- 0.91 51.177% * 15.3622% (0.25 1.00 0.75 4.75) = 17.868% kept T QD1 ILE 56 - HB3 GLN 30 17.44 +/- 0.50 0.007% * 7.9968% (0.49 10.00 0.02 0.02) = 0.001% QD2 LEU 123 - HB3 GLN 30 19.22 +/- 0.71 0.004% * 0.9965% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB3 GLN 30 21.72 +/- 0.56 0.002% * 1.6104% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.09 A, kept. Peak 2455 (0.59, 1.89, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.01, residual support = 4.75: QD1 LEU 73 - HB3 GLN 30 2.22 +/- 0.28 99.840% * 96.7264% (0.87 3.01 4.75) = 99.999% kept QD2 LEU 80 - HB3 GLN 30 7.55 +/- 0.61 0.097% * 0.7353% (0.99 0.02 0.02) = 0.001% QG1 VAL 83 - HB3 GLN 30 8.31 +/- 0.62 0.054% * 0.3050% (0.41 0.02 0.02) = 0.000% QD1 LEU 63 - HB3 GLN 30 12.85 +/- 0.40 0.004% * 0.6435% (0.87 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 GLN 30 14.18 +/- 0.70 0.002% * 0.6435% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 GLN 30 13.93 +/- 0.80 0.002% * 0.2063% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 GLN 30 17.68 +/- 0.52 0.000% * 0.7402% (1.00 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.786, support = 0.02, residual support = 0.02: QD2 LEU 123 - HB2 GLN 30 18.51 +/- 0.69 35.611% * 54.6388% (0.97 0.02 0.02) = 66.555% kept HG3 LYS+ 121 - HB2 GLN 30 21.49 +/- 0.68 14.890% * 36.6255% (0.65 0.02 0.02) = 18.654% kept QD1 ILE 56 - HB2 GLN 30 17.50 +/- 0.47 49.499% * 8.7356% (0.15 0.02 0.02) = 14.791% kept Distance limit 3.38 A violated in 20 structures by 12.17 A, eliminated. Peak unassigned. Peak 2457 (0.59, 2.04, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 1.5, residual support = 4.75: QD1 LEU 73 - HB2 GLN 30 2.35 +/- 0.35 99.908% * 93.6518% (0.87 1.50 4.75) = 99.999% kept QD2 LEU 80 - HB2 GLN 30 8.79 +/- 0.61 0.050% * 1.4258% (0.99 0.02 0.02) = 0.001% QG1 VAL 83 - HB2 GLN 30 9.72 +/- 0.63 0.029% * 0.5914% (0.41 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 GLN 30 12.54 +/- 0.43 0.006% * 1.2478% (0.87 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 GLN 30 13.90 +/- 0.73 0.003% * 1.2478% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 GLN 30 13.42 +/- 0.79 0.004% * 0.4000% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 GLN 30 17.53 +/- 0.60 0.001% * 1.4354% (1.00 0.02 0.02) = 0.000% Distance limit 3.60 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 = 4.73, residual support = 162.4: O T HA GLN 30 - HG3 GLN 30 2.75 +/- 0.33 92.113% * 98.6729% (0.65 10.00 4.73 162.41) = 99.999% kept T HD3 PRO 52 - HB2 PRO 93 7.06 +/- 0.52 0.405% * 0.0863% (0.06 10.00 0.02 1.21) = 0.000% HB2 CYS 53 - HB2 PRO 93 4.69 +/- 0.89 7.020% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% QB SER 13 - HG3 GLN 30 13.02 +/- 2.28 0.037% * 0.1221% (0.80 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG3 GLN 30 10.76 +/- 0.74 0.034% * 0.0925% (0.61 1.00 0.02 0.02) = 0.000% HB THR 39 - HG3 GLN 30 11.31 +/- 0.86 0.023% * 0.1166% (0.76 1.00 0.02 0.02) = 0.000% HB THR 118 - HB2 LYS+ 111 7.73 +/- 0.53 0.236% * 0.0076% (0.05 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 PRO 93 9.03 +/- 0.39 0.091% * 0.0072% (0.05 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG3 GLN 30 15.79 +/- 0.96 0.003% * 0.1512% (0.99 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 LYS+ 111 13.93 +/- 0.86 0.007% * 0.0223% (0.15 1.00 0.02 0.02) = 0.000% HA ILE 89 - HG3 GLN 30 18.76 +/- 0.65 0.001% * 0.0925% (0.61 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 LYS+ 111 14.55 +/- 0.79 0.005% * 0.0186% (0.12 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 LYS+ 111 14.04 +/- 0.48 0.006% * 0.0076% (0.05 1.00 0.02 0.02) = 0.000% T HA GLN 30 - HB2 PRO 93 21.14 +/- 0.60 0.001% * 0.0769% (0.05 10.00 0.02 0.02) = 0.000% HB THR 118 - HB2 PRO 93 12.34 +/- 0.68 0.014% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLN 30 19.78 +/- 1.01 0.001% * 0.0380% (0.25 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 GLN 30 24.64 +/- 0.88 0.000% * 0.1108% (0.73 1.00 0.02 0.02) = 0.000% T HA GLN 30 - HB2 LYS+ 111 28.00 +/- 0.54 0.000% * 0.1983% (0.13 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 PRO 93 18.31 +/- 0.51 0.001% * 0.0118% (0.08 1.00 0.02 0.02) = 0.000% HB THR 118 - HG3 GLN 30 22.44 +/- 0.82 0.000% * 0.0380% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 LYS+ 111 25.73 +/- 0.67 0.000% * 0.0304% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 LYS+ 111 26.11 +/- 0.52 0.000% * 0.0234% (0.15 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 PRO 93 22.76 +/- 0.59 0.000% * 0.0091% (0.06 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 PRO 93 24.69 +/- 2.15 0.000% * 0.0095% (0.06 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 LYS+ 111 30.17 +/- 1.57 0.000% * 0.0245% (0.16 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 LYS+ 111 28.64 +/- 0.52 0.000% * 0.0186% (0.12 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 PRO 93 24.70 +/- 0.60 0.000% * 0.0072% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.93 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 = 1.39, residual support = 12.7: HZ2 TRP 27 - QD1 LEU 31 2.41 +/- 0.14 99.995% * 99.7451% (0.87 1.39 12.72) = 100.000% kept HZ PHE 72 - QD1 LEU 31 13.05 +/- 0.78 0.005% * 0.2549% (0.15 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.782, support = 0.719, residual support = 3.96: HZ2 TRP 87 - QD1 LEU 31 3.46 +/- 0.37 85.308% * 54.3627% (0.76 0.75 2.15) = 88.701% kept HD21 ASN 28 - QD1 LEU 31 4.74 +/- 0.53 14.220% * 41.5303% (0.92 0.47 18.22) = 11.295% kept HN ALA 84 - QD1 LEU 31 9.19 +/- 0.73 0.249% * 0.5274% (0.28 0.02 0.02) = 0.003% QE PHE 60 - QD1 LEU 31 10.50 +/- 1.82 0.202% * 0.3754% (0.20 0.02 0.02) = 0.001% HN LEU 63 - QD1 LEU 31 15.74 +/- 0.84 0.013% * 1.4497% (0.76 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 31 18.46 +/- 0.64 0.004% * 1.2271% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 31 17.95 +/- 0.50 0.005% * 0.5274% (0.28 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.02 A, kept. Peak 2461 (7.82, 0.00, 23.44 ppm): 3 chemical-shift based assignments, quality = 0.847, support = 0.0198, residual support = 0.0198: HN ALA 88 - QD1 LEU 31 10.38 +/- 0.44 61.390% * 52.6698% (0.97 0.02 0.02) = 81.577% kept HN ASP- 105 - QD1 LEU 31 11.35 +/- 0.72 37.477% * 18.6164% (0.34 0.02 0.02) = 17.602% kept HN PHE 55 - QD1 LEU 31 20.14 +/- 0.62 1.132% * 28.7138% (0.53 0.02 0.02) = 0.820% Distance limit 4.11 A violated in 20 structures by 5.44 A, eliminated. Peak unassigned. Peak 2462 (7.86, 0.79, 27.16 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 7.66, residual support = 232.8: HN LEU 31 - HG LEU 31 2.54 +/- 0.50 99.941% * 99.1367% (0.67 7.66 232.76) = 100.000% kept HN LYS+ 38 - HG LEU 31 10.77 +/- 0.77 0.057% * 0.2006% (0.52 0.02 0.02) = 0.000% HN ASP- 62 - HG LEU 31 19.73 +/- 1.01 0.001% * 0.2781% (0.72 0.02 0.02) = 0.000% HN ARG+ 54 - HG LEU 31 23.43 +/- 0.67 0.000% * 0.3073% (0.79 0.02 0.02) = 0.000% HN PHE 55 - HG LEU 31 24.15 +/- 0.69 0.000% * 0.0773% (0.20 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.04 A, kept. Peak 2463 (7.88, 1.12, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.13, residual support = 232.7: O HN LEU 31 - HB3 LEU 31 3.52 +/- 0.02 99.534% * 98.2448% (0.34 7.13 232.76) = 99.996% kept HN LYS+ 38 - HB3 LEU 31 8.67 +/- 0.38 0.463% * 0.8059% (1.00 0.02 0.02) = 0.004% HN ASP- 62 - HB3 LEU 31 20.96 +/- 0.87 0.002% * 0.3321% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB3 LEU 31 25.46 +/- 0.73 0.001% * 0.6173% (0.76 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.14 A, kept. Peak 2464 (8.07, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.767, support = 5.76, residual support = 43.2: HN GLN 32 - HB3 LEU 31 3.75 +/- 0.18 87.186% * 80.0890% (0.76 5.92 44.56) = 96.583% kept HN ALA 34 - HB3 LEU 31 5.22 +/- 0.14 12.767% * 19.3485% (0.84 1.31 5.02) = 3.417% kept HN LEU 80 - HB3 LEU 31 14.80 +/- 0.62 0.024% * 0.2572% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB3 LEU 31 15.21 +/- 0.71 0.021% * 0.1329% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB3 LEU 31 23.99 +/- 0.65 0.001% * 0.1724% (0.49 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.14 A, kept. Peak 2465 (4.14, 1.33, 40.94 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 2.55, residual support = 18.2: T HA ASN 28 - HB2 LEU 31 2.68 +/- 0.36 99.505% * 98.0556% (0.73 10.00 2.55 18.22) = 99.997% kept T HA ALA 34 - HB2 LEU 31 7.82 +/- 0.12 0.214% * 1.2110% (0.90 10.00 0.02 5.02) = 0.003% HA1 GLY 101 - HB2 LEU 31 9.15 +/- 1.45 0.128% * 0.1338% (0.99 1.00 0.02 0.02) = 0.000% HA THR 26 - HB2 LEU 31 8.05 +/- 0.34 0.152% * 0.1032% (0.76 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 LEU 31 22.17 +/- 0.66 0.000% * 0.1032% (0.76 1.00 0.02 0.02) = 0.000% T HA ALA 124 - HB2 LEU 31 25.14 +/- 1.29 0.000% * 0.2084% (0.15 10.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 LEU 31 25.68 +/- 0.68 0.000% * 0.1338% (0.99 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 LEU 31 22.73 +/- 0.53 0.000% * 0.0208% (0.15 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 LEU 31 25.71 +/- 0.80 0.000% * 0.0301% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.75 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 = 7.13, residual support = 232.8: O HN LEU 31 - HB2 LEU 31 2.50 +/- 0.18 99.966% * 98.2448% (0.34 7.13 232.76) = 100.000% kept HN LYS+ 38 - HB2 LEU 31 9.70 +/- 0.33 0.034% * 0.8059% (1.00 0.02 0.02) = 0.000% HN ASP- 62 - HB2 LEU 31 21.49 +/- 0.76 0.000% * 0.3321% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 LEU 31 25.57 +/- 0.64 0.000% * 0.6173% (0.76 0.02 0.02) = 0.000% Distance limit 3.13 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 = 5.92, residual support = 44.6: HN GLN 32 - HB2 LEU 31 2.72 +/- 0.17 98.525% * 98.9395% (0.76 5.92 44.56) = 99.994% kept HN ALA 34 - HB2 LEU 31 5.54 +/- 0.07 1.465% * 0.3655% (0.84 0.02 5.02) = 0.005% HN LEU 80 - HB2 LEU 31 13.89 +/- 0.46 0.006% * 0.3178% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB2 LEU 31 15.00 +/- 0.49 0.004% * 0.1642% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB2 LEU 31 24.09 +/- 0.54 0.000% * 0.2130% (0.49 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2469 (7.88, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.13, residual support = 232.8: O HN LEU 31 - HA LEU 31 2.77 +/- 0.03 99.789% * 98.2448% (0.34 7.13 232.76) = 99.998% kept HN LYS+ 38 - HA LEU 31 7.75 +/- 0.21 0.210% * 0.8059% (1.00 0.02 0.02) = 0.002% HN ASP- 62 - HA LEU 31 19.28 +/- 0.70 0.001% * 0.3321% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 31 24.60 +/- 0.60 0.000% * 0.6173% (0.76 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.793, support = 4.22, residual support = 28.5: O HN GLN 32 - HA LEU 31 3.60 +/- 0.03 31.960% * 75.2894% (0.76 5.92 44.56) = 59.394% kept HN ALA 34 - HA LEU 31 3.17 +/- 0.11 68.029% * 24.1817% (0.84 1.74 5.02) = 40.606% kept HN LEU 80 - HA LEU 31 15.07 +/- 0.56 0.006% * 0.2418% (0.73 0.02 0.02) = 0.000% HN SER 85 - HA LEU 31 16.37 +/- 0.59 0.004% * 0.1250% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HA LEU 31 23.35 +/- 0.51 0.000% * 0.1621% (0.49 0.02 0.02) = 0.000% Distance limit 3.33 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 = 0.487, support = 1.22, residual support = 3.23: QD1 LEU 73 - HA LEU 31 3.64 +/- 0.27 99.007% * 87.6997% (0.49 1.22 3.23) = 99.973% kept QG1 VAL 83 - HA LEU 31 9.22 +/- 0.81 0.474% * 2.3567% (0.80 0.02 0.02) = 0.013% QD2 LEU 80 - HA LEU 31 9.75 +/- 0.64 0.328% * 2.5530% (0.87 0.02 0.02) = 0.010% QD1 LEU 104 - HA LEU 31 12.08 +/- 0.78 0.089% * 2.9171% (0.99 0.02 0.02) = 0.003% QD1 LEU 63 - HA LEU 31 13.19 +/- 0.50 0.049% * 1.4326% (0.49 0.02 0.02) = 0.001% QG2 ILE 89 - HA LEU 31 13.31 +/- 0.48 0.047% * 0.5825% (0.20 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 31 18.25 +/- 0.58 0.007% * 2.4584% (0.84 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.09 A, kept. Peak 2472 (7.73, 0.08, 20.84 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 1.66, residual support = 3.21: HD1 TRP 87 - QG2 VAL 83 3.19 +/- 0.23 95.582% * 91.9918% (0.53 1.66 3.22) = 99.921% kept HN TRP 27 - QG2 VAL 83 6.04 +/- 0.29 2.308% * 2.1009% (1.00 0.02 3.96) = 0.055% HE3 TRP 87 - QG2 VAL 83 6.31 +/- 0.42 1.886% * 0.9419% (0.45 0.02 3.22) = 0.020% HN ALA 91 - QG2 VAL 83 9.21 +/- 0.67 0.186% * 1.7548% (0.84 0.02 0.02) = 0.004% HN ALA 61 - QG2 VAL 83 14.73 +/- 0.53 0.010% * 1.6055% (0.76 0.02 0.02) = 0.000% HN THR 39 - QG2 VAL 83 14.69 +/- 0.50 0.011% * 1.1894% (0.57 0.02 0.02) = 0.000% HN GLU- 36 - QG2 VAL 83 13.53 +/- 0.60 0.018% * 0.4158% (0.20 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.10 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 14.75 +/- 0.68 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.05 A violated in 20 structures by 11.70 A, eliminated. Peak unassigned. Peak 2474 (7.17, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.436, support = 0.02, residual support = 0.02: QD PHE 59 - QG2 VAL 42 6.18 +/- 0.53 88.069% * 17.5479% (0.39 0.02 0.02) = 81.816% kept HE21 GLN 30 - QG2 VAL 42 9.16 +/- 1.07 10.515% * 30.1124% (0.67 0.02 0.02) = 16.763% kept HD1 TRP 27 - QG2 VAL 42 12.69 +/- 0.64 1.300% * 17.5479% (0.39 0.02 0.02) = 1.208% kept HH2 TRP 49 - QG2 VAL 42 18.87 +/- 0.73 0.116% * 34.7918% (0.77 0.02 0.02) = 0.213% Distance limit 3.23 A violated in 20 structures by 2.82 A, eliminated. Peak unassigned. Peak 2475 (0.98, 0.15, 20.83 ppm): 8 chemical-shift based assignments, quality = 0.785, support = 0.332, residual support = 1.79: QD2 LEU 40 - QG2 VAL 42 2.80 +/- 0.71 84.099% * 65.1600% (0.79 1.00 0.34 1.81) = 98.939% kept QD1 LEU 67 - QG2 VAL 42 4.36 +/- 0.89 12.937% * 3.9116% (0.80 1.00 0.02 0.02) = 0.914% T HB VAL 75 - QG2 VAL 42 10.22 +/- 0.94 0.131% * 19.0821% (0.39 10.00 0.02 0.02) = 0.045% QD2 LEU 71 - QG2 VAL 42 6.85 +/- 0.54 1.223% * 1.9082% (0.39 1.00 0.02 2.44) = 0.042% QG2 ILE 103 - QG2 VAL 42 7.11 +/- 0.76 0.355% * 3.8856% (0.79 1.00 0.02 0.02) = 0.025% HG3 LYS+ 74 - QG2 VAL 42 9.98 +/- 1.13 0.221% * 3.7084% (0.76 1.00 0.02 0.02) = 0.015% QD1 ILE 103 - QG2 VAL 42 7.36 +/- 0.89 0.396% * 1.4713% (0.30 1.00 0.02 0.02) = 0.011% QG2 ILE 119 - QG2 VAL 42 6.77 +/- 0.50 0.638% * 0.8728% (0.18 1.00 0.02 0.02) = 0.010% Distance limit 2.96 A violated in 4 structures by 0.23 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 = 0.964, support = 3.74, residual support = 12.6: T HZ2 TRP 27 - QD2 LEU 31 3.27 +/- 0.31 57.798% * 95.9973% (0.99 10.00 3.82 12.72) = 97.045% kept T HZ2 TRP 27 - QG2 VAL 43 3.52 +/- 0.51 42.202% * 4.0027% (0.07 10.00 1.23 8.49) = 2.955% kept Distance limit 3.20 A violated in 0 structures by 0.01 A, kept. Peak 2477 (6.64, 0.07, 21.81 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 3.21, residual support = 51.0: HE22 GLN 30 - QD2 LEU 31 3.95 +/- 0.17 76.378% * 99.1236% (0.90 3.21 51.00) = 99.987% kept HE22 GLN 30 - QG2 VAL 43 5.04 +/- 0.82 23.474% * 0.0418% (0.06 0.02 0.02) = 0.013% HD22 ASN 69 - QD2 LEU 31 13.62 +/- 1.29 0.061% * 0.4460% (0.65 0.02 0.02) = 0.000% HN TRP 49 - QD2 LEU 31 18.19 +/- 0.49 0.008% * 0.3356% (0.49 0.02 0.02) = 0.000% HD22 ASN 69 - QG2 VAL 43 14.44 +/- 0.81 0.036% * 0.0302% (0.04 0.02 0.02) = 0.000% HN TRP 49 - QG2 VAL 43 13.83 +/- 0.21 0.042% * 0.0227% (0.03 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 1 structures by 0.28 A, kept. Peak 2478 (4.68, 0.06, 21.48 ppm): 6 chemical-shift based assignments, quality = 0.499, support = 3.0, residual support = 59.8: O T HA VAL 43 - QG2 VAL 43 2.31 +/- 0.09 99.441% * 99.3737% (0.50 10.00 3.00 59.78) = 99.998% kept T HA VAL 43 - QD2 LEU 31 5.67 +/- 0.40 0.517% * 0.2851% (0.14 10.00 0.02 0.02) = 0.001% HA HIS 22 - QG2 VAL 43 9.42 +/- 0.70 0.025% * 0.1356% (0.68 1.00 0.02 0.02) = 0.000% HA HIS 22 - QD2 LEU 31 10.51 +/- 0.48 0.012% * 0.0389% (0.20 1.00 0.02 0.02) = 0.000% HA ASN 69 - QG2 VAL 43 14.06 +/- 0.26 0.002% * 0.1295% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 69 - QD2 LEU 31 12.92 +/- 0.65 0.003% * 0.0371% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.278, support = 1.71, residual support = 11.1: T HZ3 TRP 27 - QD2 LEU 31 2.57 +/- 0.31 38.227% * 72.4610% (0.14 10.00 1.66 12.72) = 61.952% kept HZ3 TRP 27 - QG2 VAL 43 2.37 +/- 0.44 61.773% * 27.5390% (0.50 1.00 1.81 8.49) = 38.048% kept Distance limit 2.90 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 = 0.915, support = 4.35, residual support = 42.4: HN GLN 32 - QG GLN 32 3.11 +/- 0.77 93.951% * 83.9520% (0.92 4.36 42.95) = 98.827% kept HN ALA 34 - QG GLN 32 5.69 +/- 0.38 6.036% * 15.5086% (0.22 3.34 0.39) = 1.173% kept HN SER 85 - QG GLN 32 17.56 +/- 1.53 0.004% * 0.4022% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QG GLN 32 15.71 +/- 1.43 0.007% * 0.0643% (0.15 0.02 0.02) = 0.000% HN THR 94 - QG GLN 32 20.22 +/- 1.00 0.002% * 0.0730% (0.18 0.02 0.02) = 0.000% Distance limit 3.78 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 = 4.18, residual support = 42.9: O HN GLN 32 - QB GLN 32 2.23 +/- 0.16 99.169% * 99.2190% (0.92 4.18 42.95) = 99.999% kept HN ALA 34 - QB GLN 32 5.02 +/- 0.14 0.830% * 0.1146% (0.22 0.02 0.39) = 0.001% HN SER 85 - QB GLN 32 17.38 +/- 0.60 0.000% * 0.4968% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QB GLN 32 15.21 +/- 0.46 0.001% * 0.0794% (0.15 0.02 0.02) = 0.000% HN THR 94 - QB GLN 32 19.73 +/- 0.47 0.000% * 0.0902% (0.18 0.02 0.02) = 0.000% Distance limit 3.03 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 = 0.209, support = 6.12, residual support = 71.5: O HN GLU- 29 - HA GLU- 29 2.70 +/- 0.01 83.610% * 26.9723% (0.14 6.17 93.20) = 67.880% kept O HN GLN 30 - HA GLU- 29 3.57 +/- 0.02 15.611% * 68.3412% (0.36 6.02 25.65) = 32.113% kept HN GLN 30 - HA GLN 32 6.78 +/- 0.12 0.337% * 0.3487% (0.55 0.02 1.71) = 0.004% HN GLN 30 - HA LYS+ 33 7.69 +/- 0.24 0.160% * 0.3588% (0.57 0.02 0.02) = 0.002% HN GLU- 29 - HA GLN 32 7.39 +/- 0.14 0.201% * 0.1344% (0.21 0.02 0.11) = 0.001% HN GLU- 29 - HA LYS+ 33 9.32 +/- 0.30 0.050% * 0.1383% (0.22 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 33 13.38 +/- 2.46 0.011% * 0.4136% (0.65 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 32 13.45 +/- 0.53 0.006% * 0.3162% (0.50 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 14.27 +/- 0.49 0.004% * 0.3254% (0.51 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 17.37 +/- 2.27 0.002% * 0.4020% (0.63 0.02 0.02) = 0.000% HN GLU- 14 - HA GLU- 29 16.17 +/- 1.84 0.002% * 0.2616% (0.41 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 17.21 +/- 0.64 0.001% * 0.3162% (0.50 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 16.42 +/- 0.37 0.002% * 0.2058% (0.32 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 18.81 +/- 1.32 0.001% * 0.3588% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 17.19 +/- 0.57 0.001% * 0.2058% (0.32 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 19.40 +/- 1.89 0.001% * 0.3487% (0.55 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 20.62 +/- 0.55 0.000% * 0.3254% (0.51 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 21.46 +/- 1.54 0.000% * 0.2269% (0.36 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2485 (8.04, 4.00, 59.42 ppm): 12 chemical-shift based assignments, quality = 0.385, support = 4.04, residual support = 41.0: O HN GLN 32 - HA GLN 32 2.72 +/- 0.01 83.901% * 42.0945% (0.39 4.12 42.95) = 94.823% kept HN GLN 32 - HA GLU- 29 3.66 +/- 0.17 14.607% * 8.3083% (0.25 1.25 0.11) = 3.258% kept HN GLN 32 - HA LYS+ 33 5.32 +/- 0.03 1.486% * 48.0860% (0.40 4.58 12.17) = 1.919% kept HN SER 85 - HA GLU- 29 17.65 +/- 0.33 0.001% * 0.2166% (0.41 0.02 0.02) = 0.000% HN SER 85 - HA GLN 32 19.07 +/- 0.62 0.001% * 0.3328% (0.63 0.02 0.02) = 0.000% HN SER 85 - HA LYS+ 33 22.27 +/- 0.53 0.000% * 0.3425% (0.65 0.02 0.02) = 0.000% HN THR 94 - HA GLN 32 21.52 +/- 0.45 0.000% * 0.1755% (0.33 0.02 0.02) = 0.000% HN GLU- 79 - HA GLU- 29 17.05 +/- 0.34 0.001% * 0.0362% (0.07 0.02 0.02) = 0.000% HN THR 94 - HA GLU- 29 20.68 +/- 0.40 0.000% * 0.1142% (0.22 0.02 0.02) = 0.000% HN THR 94 - HA LYS+ 33 22.70 +/- 0.41 0.000% * 0.1806% (0.34 0.02 0.02) = 0.000% HN GLU- 79 - HA GLN 32 20.54 +/- 0.46 0.000% * 0.0556% (0.11 0.02 0.02) = 0.000% HN GLU- 79 - HA LYS+ 33 22.26 +/- 0.54 0.000% * 0.0572% (0.11 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 2486 (7.94, 4.01, 59.34 ppm): 12 chemical-shift based assignments, quality = 0.665, support = 5.73, residual support = 151.3: O HN LYS+ 33 - HA LYS+ 33 2.85 +/- 0.01 77.276% * 84.2248% (0.69 5.81 157.62) = 95.677% kept O HN LYS+ 33 - HA GLN 32 3.58 +/- 0.02 20.045% * 14.6604% (0.18 3.93 12.17) = 4.320% kept HN LYS+ 33 - HA GLU- 29 5.06 +/- 0.29 2.654% * 0.0809% (0.19 0.02 0.02) = 0.003% HN CYS 21 - HA GLU- 29 11.78 +/- 0.35 0.016% * 0.1057% (0.25 0.02 0.02) = 0.000% HN CYS 21 - HA LYS+ 33 15.08 +/- 0.40 0.004% * 0.3785% (0.90 0.02 0.02) = 0.000% HN CYS 21 - HA GLN 32 15.07 +/- 0.41 0.004% * 0.0973% (0.23 0.02 0.02) = 0.000% HN ILE 89 - HA LYS+ 33 22.34 +/- 0.46 0.000% * 0.1052% (0.25 0.02 0.02) = 0.000% HN ILE 119 - HA LYS+ 33 24.68 +/- 0.54 0.000% * 0.1892% (0.45 0.02 0.02) = 0.000% HN ILE 89 - HA GLU- 29 18.99 +/- 0.32 0.001% * 0.0294% (0.07 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 32 19.55 +/- 0.54 0.001% * 0.0271% (0.06 0.02 0.02) = 0.000% HN ILE 119 - HA GLN 32 24.96 +/- 0.53 0.000% * 0.0487% (0.12 0.02 0.02) = 0.000% HN ILE 119 - HA GLU- 29 26.40 +/- 0.54 0.000% * 0.0528% (0.13 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2487 (7.29, 1.86, 32.27 ppm): 4 chemical-shift based assignments, quality = 0.444, support = 0.02, residual support = 0.02: HE3 TRP 27 - QB LYS+ 33 8.69 +/- 0.22 89.702% * 5.4417% (0.14 0.02 0.02) = 58.515% kept QD PHE 60 - QB LYS+ 33 13.33 +/- 0.71 7.289% * 37.1179% (0.92 0.02 0.02) = 32.431% kept HN LYS+ 81 - QB LYS+ 33 18.49 +/- 0.76 0.995% * 39.4132% (0.98 0.02 0.02) = 4.702% kept HN LYS+ 66 - QB LYS+ 33 16.54 +/- 0.71 2.014% * 18.0271% (0.45 0.02 0.02) = 4.352% kept Distance limit 3.55 A violated in 20 structures by 4.99 A, eliminated. Peak unassigned. Peak 2488 (7.95, 1.86, 32.27 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.74, residual support = 157.6: O HN LYS+ 33 - QB LYS+ 33 2.26 +/- 0.31 99.993% * 99.7333% (0.97 5.74 157.62) = 100.000% kept HN CYS 21 - QB LYS+ 33 11.50 +/- 0.38 0.007% * 0.2037% (0.57 0.02 0.02) = 0.000% HN ILE 119 - QB LYS+ 33 21.10 +/- 0.67 0.000% * 0.0630% (0.18 0.02 0.02) = 0.000% Distance limit 2.87 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 = 0.917, support = 5.95, residual support = 46.5: HN ALA 34 - QB LYS+ 33 2.75 +/- 0.17 95.241% * 68.0029% (0.92 6.00 47.32) = 97.734% kept HN GLN 32 - QB LYS+ 33 4.70 +/- 0.32 4.756% * 31.5749% (0.65 3.98 12.17) = 2.266% kept HN LEU 80 - QB LYS+ 33 16.31 +/- 0.67 0.002% * 0.2051% (0.84 0.02 0.02) = 0.000% HN SER 85 - QB LYS+ 33 19.09 +/- 0.51 0.001% * 0.0683% (0.28 0.02 0.02) = 0.000% HN CYS 53 - QB LYS+ 33 23.71 +/- 0.51 0.000% * 0.1489% (0.61 0.02 0.02) = 0.000% Distance limit 3.12 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 = 0.367, support = 0.02, residual support = 0.02: HN GLY 16 - QB LYS+ 33 10.30 +/- 1.55 85.463% * 8.4971% (0.20 0.02 0.02) = 64.137% kept HN ILE 103 - QB LYS+ 33 15.51 +/- 0.57 8.981% * 24.3087% (0.57 0.02 0.02) = 19.282% kept HN SER 82 - QB LYS+ 33 18.35 +/- 0.76 3.472% * 34.3809% (0.80 0.02 0.02) = 10.544% kept HN GLN 90 - QB LYS+ 33 20.09 +/- 1.03 2.083% * 32.8133% (0.76 0.02 0.02) = 6.037% kept Distance limit 3.74 A violated in 20 structures by 6.26 A, eliminated. Peak unassigned. Peak 2491 (4.02, 1.55, 25.23 ppm): 24 chemical-shift based assignments, quality = 0.519, support = 5.5, residual support = 154.9: O HA LYS+ 33 - HG2 LYS+ 33 3.80 +/- 0.25 82.487% * 82.1285% (0.53 5.54 157.62) = 98.165% kept HB2 SER 82 - QG LYS+ 81 5.51 +/- 0.28 9.544% * 12.9438% (0.13 3.45 11.83) = 1.790% kept HB2 SER 37 - HG2 LYS+ 33 6.81 +/- 1.39 5.059% * 0.4703% (0.84 0.02 0.02) = 0.034% HA GLU- 29 - HG2 LYS+ 33 7.38 +/- 0.95 2.143% * 0.2113% (0.38 0.02 0.02) = 0.007% HA VAL 70 - HG2 LYS+ 33 9.96 +/- 1.54 0.392% * 0.4703% (0.84 0.02 0.02) = 0.003% HA1 GLY 16 - HG2 LYS+ 33 12.54 +/- 2.03 0.133% * 0.2741% (0.49 0.02 0.02) = 0.001% HA VAL 18 - HG2 LYS+ 33 11.36 +/- 0.91 0.135% * 0.1921% (0.34 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 106 13.64 +/- 0.80 0.042% * 0.2852% (0.51 0.02 0.02) = 0.000% HA VAL 70 - HG2 LYS+ 106 17.34 +/- 0.46 0.010% * 0.2852% (0.51 0.02 0.02) = 0.000% HA GLU- 29 - QG LYS+ 81 16.28 +/- 0.43 0.014% * 0.1012% (0.18 0.02 0.02) = 0.000% HA VAL 18 - QG LYS+ 81 17.77 +/- 0.46 0.008% * 0.0920% (0.16 0.02 0.02) = 0.000% HB2 SER 37 - HG2 LYS+ 106 21.65 +/- 0.99 0.003% * 0.2852% (0.51 0.02 0.02) = 0.000% HA VAL 18 - HG2 LYS+ 106 18.62 +/- 0.44 0.006% * 0.1165% (0.21 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 33 24.66 +/- 1.42 0.001% * 0.4703% (0.84 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 33 20.56 +/- 0.93 0.004% * 0.1565% (0.28 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 106 19.88 +/- 0.94 0.004% * 0.0949% (0.17 0.02 0.02) = 0.000% HA VAL 70 - QG LYS+ 81 23.01 +/- 0.26 0.002% * 0.2252% (0.40 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 LYS+ 106 22.21 +/- 1.22 0.002% * 0.1662% (0.30 0.02 0.02) = 0.000% HA LYS+ 33 - QG LYS+ 81 21.38 +/- 0.63 0.003% * 0.1418% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 LYS+ 106 22.43 +/- 0.96 0.002% * 0.1797% (0.32 0.02 0.02) = 0.000% HA GLN 116 - QG LYS+ 81 23.78 +/- 0.60 0.001% * 0.2252% (0.40 0.02 0.02) = 0.000% HA GLU- 29 - HG2 LYS+ 106 22.58 +/- 1.15 0.002% * 0.1282% (0.23 0.02 0.02) = 0.000% HB2 SER 37 - QG LYS+ 81 24.64 +/- 0.92 0.001% * 0.2252% (0.40 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 81 23.74 +/- 0.77 0.001% * 0.1312% (0.23 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.14 A, kept. Peak 2492 (0.79, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 3.92, residual support = 117.1: T QD1 ILE 56 - QG2 ILE 56 3.22 +/- 0.04 99.756% * 99.6085% (0.98 10.00 3.92 117.13) = 100.000% kept QD2 LEU 73 - QG2 ILE 56 9.91 +/- 0.98 0.148% * 0.0814% (0.80 1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QG2 ILE 56 12.52 +/- 0.66 0.031% * 0.1568% (0.15 10.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QG2 ILE 56 14.25 +/- 0.43 0.014% * 0.0738% (0.73 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - QG2 ILE 56 11.77 +/- 0.44 0.043% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 31 - QG2 ILE 56 15.69 +/- 0.60 0.008% * 0.0657% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 1 structures by 0.55 A, kept. Peak 2493 (4.17, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 0.02, residual support = 0.02: T HA CYS 53 - QG2 ILE 56 2.08 +/- 0.56 99.921% * 49.9558% (0.99 10.00 0.02 0.02) = 99.993% kept T HA ILE 19 - QG2 ILE 56 12.88 +/- 0.37 0.006% * 42.0992% (0.84 10.00 0.02 0.02) = 0.005% HA GLU- 114 - QG2 ILE 56 9.92 +/- 0.35 0.069% * 1.2568% (0.25 1.00 0.02 0.02) = 0.002% HA THR 26 - QG2 ILE 56 17.95 +/- 0.37 0.001% * 2.8535% (0.57 1.00 0.02 0.02) = 0.000% HA GLU- 25 - QG2 ILE 56 19.09 +/- 0.50 0.001% * 3.0570% (0.61 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 ILE 56 17.62 +/- 1.12 0.002% * 0.7777% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 1 structures by 0.06 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 = 0.744, support = 1.77, residual support = 9.68: HA ALA 110 - QG2 ILE 56 3.71 +/- 0.20 75.400% * 12.4969% (0.65 0.75 6.23) = 64.354% kept HA PHE 55 - QG2 ILE 56 5.68 +/- 0.14 6.022% * 86.3380% (0.92 3.63 15.97) = 35.509% kept HA THR 46 - QG2 ILE 56 4.75 +/- 0.25 18.153% * 0.1019% (0.20 0.02 0.02) = 0.126% HA GLN 90 - QG2 ILE 56 10.17 +/- 0.66 0.194% * 0.3937% (0.76 0.02 0.02) = 0.005% HA VAL 42 - QG2 ILE 56 10.35 +/- 0.47 0.176% * 0.4125% (0.80 0.02 0.02) = 0.005% HA GLN 17 - QG2 ILE 56 12.64 +/- 0.65 0.053% * 0.1285% (0.25 0.02 0.02) = 0.000% HA SER 37 - QG2 ILE 56 22.05 +/- 0.56 0.002% * 0.1285% (0.25 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 2 structures by 0.44 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 10.61 +/- 0.29 100.000% *100.0000% (0.73 0.02 0.02) = 100.000% kept Distance limit 2.87 A violated in 20 structures by 7.74 A, eliminated. Peak unassigned. Peak 2496 (7.40, 1.27, 17.92 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.79, residual support = 25.3: HN ALA 57 - QG2 ILE 56 3.38 +/- 0.20 99.773% * 99.0192% (0.92 4.79 25.28) = 99.999% kept HE21 GLN 116 - QG2 ILE 56 10.95 +/- 0.48 0.104% * 0.3886% (0.87 0.02 0.02) = 0.000% HN ALA 120 - QG2 ILE 56 11.26 +/- 0.36 0.078% * 0.2181% (0.49 0.02 0.02) = 0.000% HE21 GLN 90 - QG2 ILE 56 12.70 +/- 1.08 0.044% * 0.3742% (0.84 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.10 A, kept. Peak 2497 (7.60, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 6.36, residual support = 117.1: HN ILE 56 - QG2 ILE 56 2.87 +/- 0.21 95.749% * 98.4651% (0.65 6.36 117.13) = 99.994% kept HN LYS+ 111 - QG2 ILE 56 5.65 +/- 0.30 1.898% * 0.1331% (0.28 0.02 2.27) = 0.003% QE PHE 60 - QG2 ILE 56 5.91 +/- 1.25 2.112% * 0.0948% (0.20 0.02 0.02) = 0.002% HN LEU 63 - QG2 ILE 56 8.10 +/- 0.26 0.216% * 0.3659% (0.76 0.02 0.02) = 0.001% HZ2 TRP 87 - QG2 ILE 56 13.76 +/- 0.52 0.009% * 0.3659% (0.76 0.02 0.02) = 0.000% HN ALA 84 - QG2 ILE 56 12.85 +/- 0.33 0.013% * 0.1331% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - QG2 ILE 56 16.47 +/- 0.63 0.003% * 0.4420% (0.92 0.02 0.02) = 0.000% Distance limit 2.85 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 = 0.794, support = 1.6, residual support = 3.81: T HB THR 39 - QB ALA 34 4.19 +/- 0.74 49.467% * 89.4622% (0.80 10.00 1.61 3.98) = 94.144% kept HB3 SER 37 - QB ALA 34 4.38 +/- 0.23 34.047% * 6.2559% (0.69 1.00 1.32 1.37) = 4.531% kept HA GLN 30 - QB ALA 34 4.95 +/- 0.32 16.317% * 3.8155% (0.44 1.00 1.27 0.43) = 1.324% kept QB SER 13 - QB ALA 34 12.59 +/- 2.04 0.110% * 0.1141% (0.83 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QB ALA 34 14.91 +/- 0.91 0.022% * 0.1225% (0.89 1.00 0.02 0.02) = 0.000% HA ILE 89 - QB ALA 34 15.64 +/- 0.43 0.015% * 0.0945% (0.69 1.00 0.02 0.02) = 0.000% HB THR 118 - QB ALA 34 15.72 +/- 0.44 0.014% * 0.0464% (0.34 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 34 22.31 +/- 0.45 0.002% * 0.0700% (0.51 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - QB ALA 34 18.41 +/- 0.55 0.006% * 0.0191% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.14 A, kept. Peak 2499 (3.63, 1.28, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.651, support = 0.75, residual support = 5.02: HA LEU 31 - QB ALA 34 2.41 +/- 0.19 100.000% *100.0000% (0.65 0.75 5.02) = 100.000% kept Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2500 (0.77, 1.28, 18.57 ppm): 7 chemical-shift based assignments, quality = 0.749, support = 2.96, residual support = 9.2: T QG1 VAL 41 - QB ALA 34 1.80 +/- 0.25 98.061% * 98.5777% (0.75 10.00 2.96 9.20) = 99.998% kept QD2 LEU 73 - QB ALA 34 4.22 +/- 0.44 0.993% * 0.0945% (0.72 1.00 0.02 0.02) = 0.001% HG LEU 31 - QB ALA 34 5.05 +/- 0.65 0.647% * 0.1089% (0.83 1.00 0.02 5.02) = 0.001% QG1 VAL 43 - QB ALA 34 5.08 +/- 0.40 0.291% * 0.0763% (0.58 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QB ALA 34 9.49 +/- 0.44 0.007% * 0.4852% (0.37 10.00 0.02 0.02) = 0.000% T QD1 ILE 56 - QB ALA 34 14.86 +/- 0.43 0.000% * 0.6209% (0.47 10.00 0.02 0.02) = 0.000% QG2 THR 46 - QB ALA 34 12.71 +/- 0.51 0.001% * 0.0364% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 2501 (8.38, 1.28, 18.57 ppm): 4 chemical-shift based assignments, quality = 0.616, support = 3.3, residual support = 18.6: HN ASN 35 - QB ALA 34 2.91 +/- 0.05 99.912% * 98.5933% (0.62 3.30 18.62) = 100.000% kept HN PHE 97 - QB ALA 34 9.88 +/- 0.39 0.068% * 0.2688% (0.28 0.02 0.02) = 0.000% HN ALA 12 - QB ALA 34 14.52 +/- 2.70 0.019% * 0.8691% (0.89 0.02 0.02) = 0.000% HN LEU 115 - QB ALA 34 18.46 +/- 0.40 0.002% * 0.2688% (0.28 0.02 0.02) = 0.000% Distance limit 3.27 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 = 3.82, residual support = 26.0: O HN ALA 34 - QB ALA 34 2.07 +/- 0.08 99.995% * 98.4173% (0.58 3.82 26.04) = 100.000% kept HN THR 26 - QB ALA 34 11.16 +/- 0.33 0.004% * 0.2213% (0.25 0.02 0.02) = 0.000% HN LEU 80 - QB ALA 34 14.55 +/- 0.53 0.001% * 0.6084% (0.69 0.02 0.02) = 0.000% HN CYS 53 - QB ALA 34 19.79 +/- 0.43 0.000% * 0.7530% (0.85 0.02 0.02) = 0.000% Distance limit 2.80 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 = 3.62, residual support = 26.0: O HN ALA 34 - HA ALA 34 2.77 +/- 0.01 99.633% * 98.3374% (0.87 3.62 26.04) = 99.999% kept HN GLN 32 - HA ALA 34 7.05 +/- 0.10 0.365% * 0.1565% (0.25 0.02 0.39) = 0.001% HN LEU 80 - HA ALA 34 19.57 +/- 0.63 0.001% * 0.5617% (0.89 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 34 25.66 +/- 0.53 0.000% * 0.5325% (0.85 0.02 0.02) = 0.000% HN ALA 34 - HA ALA 124 21.70 +/- 1.43 0.000% * 0.1247% (0.20 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 124 26.81 +/- 0.95 0.000% * 0.1223% (0.19 0.02 0.02) = 0.000% HN GLN 32 - HA ALA 124 25.66 +/- 1.30 0.000% * 0.0359% (0.06 0.02 0.02) = 0.000% HN LEU 80 - HA ALA 124 31.77 +/- 1.22 0.000% * 0.1289% (0.21 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.889, support = 1.47, residual support = 2.36: HB3 SER 37 - HA ALA 34 2.81 +/- 0.30 73.315% * 35.5936% (0.89 1.14 1.37) = 61.885% kept HB THR 39 - HA ALA 34 3.68 +/- 0.69 26.274% * 61.1682% (0.88 2.00 3.98) = 38.114% kept HA GLN 30 - HA ALA 34 6.75 +/- 0.42 0.393% * 0.1093% (0.16 0.02 0.43) = 0.001% QB SER 13 - HA ALA 34 14.04 +/- 2.64 0.009% * 0.6022% (0.87 0.02 0.02) = 0.000% HB THR 118 - HA ALA 124 14.30 +/- 0.48 0.004% * 0.1095% (0.16 0.02 0.02) = 0.000% HB THR 39 - HA ALA 124 16.14 +/- 1.22 0.002% * 0.1404% (0.20 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 34 20.17 +/- 1.08 0.001% * 0.4531% (0.65 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 34 21.18 +/- 0.53 0.000% * 0.6227% (0.89 0.02 0.02) = 0.000% HB THR 118 - HA ALA 34 20.37 +/- 0.50 0.000% * 0.4769% (0.69 0.02 0.02) = 0.000% HB3 SER 37 - HA ALA 124 18.99 +/- 1.36 0.001% * 0.1429% (0.21 0.02 0.02) = 0.000% QB SER 13 - HA ALA 124 22.16 +/- 2.47 0.000% * 0.1383% (0.20 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 124 26.94 +/- 0.67 0.000% * 0.1429% (0.21 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 34 28.79 +/- 0.55 0.000% * 0.1389% (0.20 0.02 0.02) = 0.000% HA GLN 30 - HA ALA 124 24.46 +/- 1.41 0.000% * 0.0251% (0.04 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 124 33.30 +/- 1.15 0.000% * 0.1040% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 124 30.10 +/- 0.98 0.000% * 0.0319% (0.05 0.02 0.02) = 0.000% Distance limit 3.32 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 = 4.01, residual support = 54.1: O T HA ASN 35 - HB2 ASN 35 2.76 +/- 0.05 99.864% * 97.5620% (0.90 10.00 4.01 54.09) = 99.999% kept T HA LEU 40 - HB2 ASN 35 9.70 +/- 0.45 0.055% * 0.7037% (0.65 10.00 0.02 0.02) = 0.000% T HA ASN 35 - HB2 ASN 28 11.59 +/- 0.27 0.019% * 0.3035% (0.28 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 ASN 35 10.02 +/- 0.79 0.049% * 0.0831% (0.76 1.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 35 15.94 +/- 1.74 0.004% * 0.4877% (0.45 10.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 ASN 28 16.18 +/- 0.64 0.003% * 0.2189% (0.20 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 28 17.74 +/- 1.16 0.002% * 0.1517% (0.14 10.00 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 35 19.07 +/- 2.53 0.001% * 0.0488% (0.45 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 ASN 28 16.74 +/- 0.89 0.002% * 0.0259% (0.24 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 35 22.30 +/- 0.77 0.000% * 0.1066% (0.98 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 35 25.56 +/- 0.65 0.000% * 0.1004% (0.92 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 28 20.59 +/- 2.18 0.001% * 0.0152% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 35 25.25 +/- 0.71 0.000% * 0.0530% (0.49 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 28 25.36 +/- 0.62 0.000% * 0.0312% (0.29 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 28 27.37 +/- 0.71 0.000% * 0.0332% (0.30 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 28 25.45 +/- 0.78 0.000% * 0.0165% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 35 30.16 +/- 0.65 0.000% * 0.0447% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 28 32.03 +/- 0.65 0.000% * 0.0139% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2506 (8.35, 2.95, 38.12 ppm): 10 chemical-shift based assignments, quality = 0.566, support = 5.52, residual support = 54.1: O HN ASN 35 - HB2 ASN 35 2.17 +/- 0.06 99.976% * 98.5905% (0.57 5.52 54.09) = 100.000% kept HN LYS+ 99 - HB2 ASN 35 10.87 +/- 0.60 0.007% * 0.3573% (0.57 0.02 0.02) = 0.000% HN ASN 35 - HB2 ASN 28 9.57 +/- 0.18 0.014% * 0.1111% (0.18 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 35 17.42 +/- 2.14 0.001% * 0.3072% (0.49 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 35 17.91 +/- 2.28 0.000% * 0.2153% (0.34 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 35 19.72 +/- 3.66 0.000% * 0.1105% (0.18 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASN 28 16.99 +/- 0.67 0.000% * 0.1111% (0.18 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 28 19.24 +/- 1.70 0.000% * 0.0670% (0.11 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 28 21.66 +/- 1.86 0.000% * 0.0956% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 28 21.52 +/- 3.26 0.000% * 0.0344% (0.05 0.02 0.02) = 0.000% Distance limit 3.13 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 2.49 +/- 0.34 99.938% * 98.4600% (1.00 3.58 54.09) = 100.000% kept HD21 ASN 35 - HB2 ASN 28 9.25 +/- 0.51 0.045% * 0.1711% (0.31 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 28 11.99 +/- 1.13 0.013% * 0.1308% (0.24 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 35 17.52 +/- 1.17 0.001% * 0.4204% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 35 19.43 +/- 0.51 0.001% * 0.1529% (0.28 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 28 19.16 +/- 2.35 0.001% * 0.0427% (0.08 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 35 23.75 +/- 1.50 0.000% * 0.1372% (0.25 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 35 28.17 +/- 0.54 0.000% * 0.3336% (0.61 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 28 23.70 +/- 0.53 0.000% * 0.1038% (0.19 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 28 22.84 +/- 0.43 0.000% * 0.0476% (0.09 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.973, support = 2.28, residual support = 7.36: T HA GLN 32 - HB2 ASN 35 2.84 +/- 0.17 81.964% * 88.6177% (0.99 10.00 2.22 6.87) = 97.978% kept T HA GLU- 29 - HB2 ASN 28 3.76 +/- 0.04 15.752% * 9.4871% (0.11 10.00 4.95 31.00) = 2.016% kept T HA LYS+ 33 - HB2 ASN 35 5.45 +/- 0.15 1.668% * 0.1991% (0.22 10.00 0.02 0.79) = 0.004% T HA GLN 32 - HB2 ASN 28 7.01 +/- 0.20 0.380% * 0.2757% (0.31 10.00 0.02 0.02) = 0.001% T HA GLU- 29 - HB2 ASN 35 8.11 +/- 0.26 0.159% * 0.3050% (0.34 10.00 0.02 0.02) = 0.001% T HA LYS+ 33 - HB2 ASN 28 10.16 +/- 0.29 0.040% * 0.0619% (0.07 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 28 11.94 +/- 0.79 0.017% * 0.0125% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 35 21.50 +/- 0.67 0.000% * 0.4008% (0.45 10.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 35 16.12 +/- 0.41 0.003% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 28 14.01 +/- 0.54 0.006% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 35 20.88 +/- 0.59 0.001% * 0.0876% (0.98 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 35 18.21 +/- 0.60 0.001% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 35 18.86 +/- 0.78 0.001% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 35 19.08 +/- 1.98 0.001% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 28 18.12 +/- 0.44 0.001% * 0.0273% (0.30 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 28 23.68 +/- 0.56 0.000% * 0.1247% (0.14 10.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 28 16.45 +/- 0.21 0.002% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 28 21.65 +/- 0.78 0.000% * 0.0232% (0.26 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 35 26.88 +/- 0.81 0.000% * 0.0747% (0.84 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 35 28.64 +/- 0.61 0.000% * 0.0876% (0.98 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 28 21.58 +/- 1.23 0.000% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 28 25.45 +/- 0.60 0.000% * 0.0273% (0.30 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 35 24.39 +/- 0.69 0.000% * 0.0121% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 28 28.68 +/- 0.66 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 4.81, residual support = 45.4: QB GLU- 36 - HB3 ASN 35 3.99 +/- 0.08 97.973% * 98.5972% (0.99 4.81 45.42) = 99.997% kept HB2 LYS+ 38 - HB3 ASN 35 7.94 +/- 0.17 1.607% * 0.0724% (0.18 0.02 0.02) = 0.001% HB3 GLU- 29 - HB3 ASN 35 10.79 +/- 0.33 0.258% * 0.3816% (0.92 0.02 0.02) = 0.001% HG3 GLU- 29 - HB3 ASN 35 11.83 +/- 0.59 0.156% * 0.2340% (0.57 0.02 0.02) = 0.000% HB3 GLU- 79 - HB3 ASN 35 21.25 +/- 0.96 0.005% * 0.3989% (0.97 0.02 0.02) = 0.000% HB2 GLN 90 - HB3 ASN 35 25.86 +/- 0.58 0.001% * 0.3159% (0.76 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.18 A, kept. Peak 2511 (2.15, 2.95, 38.12 ppm): 12 chemical-shift based assignments, quality = 0.7, support = 5.17, residual support = 40.1: QB GLU- 36 - HB2 ASN 35 4.92 +/- 0.17 23.808% * 68.7127% (0.99 1.00 5.28 45.42) = 62.811% kept HG3 GLU- 29 - HB2 ASN 28 4.31 +/- 0.52 58.339% * 11.8967% (0.18 1.00 5.15 31.00) = 26.648% kept HB3 GLU- 29 - HB2 ASN 28 5.47 +/- 0.51 16.142% * 16.9937% (0.29 1.00 4.51 31.00) = 10.532% kept HB3 GLU- 29 - HB2 ASN 35 10.07 +/- 0.25 0.314% * 0.2422% (0.92 1.00 0.02 0.02) = 0.003% T HB3 GLU- 79 - HB2 ASN 28 12.78 +/- 0.87 0.081% * 0.7876% (0.30 10.00 0.02 0.02) = 0.002% HB2 LYS+ 38 - HB2 ASN 35 8.47 +/- 0.26 0.881% * 0.0459% (0.18 1.00 0.02 0.02) = 0.002% HG3 GLU- 29 - HB2 ASN 35 11.06 +/- 0.46 0.179% * 0.1485% (0.57 1.00 0.02 0.02) = 0.001% QB GLU- 36 - HB2 ASN 28 10.60 +/- 0.30 0.231% * 0.0809% (0.31 1.00 0.02 0.02) = 0.001% T HB2 GLN 90 - HB2 ASN 28 19.68 +/- 0.83 0.006% * 0.6237% (0.24 10.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HB2 ASN 35 19.75 +/- 0.93 0.006% * 0.2532% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HB2 ASN 35 24.20 +/- 0.58 0.002% * 0.2005% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 ASN 28 17.23 +/- 0.36 0.012% * 0.0143% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.22 A, kept. Peak 2512 (4.00, 2.86, 38.12 ppm): 10 chemical-shift based assignments, quality = 0.515, support = 1.99, residual support = 6.48: HA GLN 32 - HB3 ASN 35 3.21 +/- 0.22 94.671% * 38.7355% (0.49 1.00 2.03 6.87) = 93.572% kept HA LYS+ 33 - HB3 ASN 35 5.29 +/- 0.12 5.071% * 49.6341% (0.92 1.00 1.37 0.79) = 6.422% kept HA GLU- 29 - HB3 ASN 35 8.80 +/- 0.37 0.231% * 0.7758% (0.99 1.00 0.02 0.02) = 0.005% T HA VAL 18 - HB3 ASN 35 17.38 +/- 0.43 0.004% * 7.8095% (1.00 10.00 0.02 0.02) = 0.001% HA VAL 70 - HB3 ASN 35 13.30 +/- 0.50 0.020% * 0.5063% (0.65 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 ASN 35 20.25 +/- 0.78 0.002% * 0.7810% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB3 ASN 35 22.45 +/- 0.62 0.001% * 0.4118% (0.53 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 ASN 35 27.11 +/- 0.57 0.000% * 0.5063% (0.65 1.00 0.02 0.02) = 0.000% HA SER 48 - HB3 ASN 35 28.50 +/- 0.80 0.000% * 0.5982% (0.76 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 ASN 35 30.35 +/- 0.60 0.000% * 0.2416% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.01 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 2.99 +/- 0.03 99.892% * 97.1954% (0.90 3.95 54.09) = 100.000% kept HA LYS+ 99 - HB3 ASN 35 10.88 +/- 0.67 0.048% * 0.4195% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HB3 ASN 35 10.58 +/- 0.37 0.053% * 0.3551% (0.65 0.02 0.02) = 0.000% HA GLU- 15 - HB3 ASN 35 16.61 +/- 1.75 0.004% * 0.2461% (0.45 0.02 0.02) = 0.000% HA SER 13 - HB3 ASN 35 19.27 +/- 2.67 0.002% * 0.2461% (0.45 0.02 0.02) = 0.000% HA LEU 123 - HB3 ASN 35 23.19 +/- 0.73 0.000% * 0.5381% (0.98 0.02 0.02) = 0.000% HA ILE 56 - HB3 ASN 35 27.14 +/- 0.64 0.000% * 0.5067% (0.92 0.02 0.02) = 0.000% HA PRO 58 - HB3 ASN 35 26.68 +/- 0.69 0.000% * 0.2672% (0.49 0.02 0.02) = 0.000% HA ASP- 113 - HB3 ASN 35 31.59 +/- 0.61 0.000% * 0.2257% (0.41 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2514 (7.37, 2.86, 38.12 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.26, residual support = 54.1: O HD21 ASN 35 - HB3 ASN 35 2.66 +/- 0.36 99.998% * 98.8497% (1.00 3.26 54.09) = 100.000% kept HD2 HIS 22 - HB3 ASN 35 18.76 +/- 1.28 0.001% * 0.4631% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB3 ASN 35 20.42 +/- 0.51 0.001% * 0.1685% (0.28 0.02 0.02) = 0.000% HE21 GLN 90 - HB3 ASN 35 25.38 +/- 1.51 0.000% * 0.1511% (0.25 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASN 35 29.87 +/- 0.54 0.000% * 0.3676% (0.61 0.02 0.02) = 0.000% Distance limit 3.36 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 = 45.4: HN GLU- 36 - HB3 ASN 35 2.92 +/- 0.14 99.517% * 98.9717% (0.97 5.91 45.42) = 99.999% kept HN THR 39 - HB3 ASN 35 7.27 +/- 0.26 0.424% * 0.3112% (0.90 0.02 0.02) = 0.001% HN LYS+ 102 - HB3 ASN 35 10.74 +/- 1.02 0.047% * 0.2898% (0.84 0.02 0.02) = 0.000% HN TRP 27 - HB3 ASN 35 13.68 +/- 0.18 0.010% * 0.1071% (0.31 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 ASN 35 17.15 +/- 0.55 0.003% * 0.3203% (0.92 0.02 0.02) = 0.000% Distance limit 3.39 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 2.94 +/- 0.10 99.997% * 99.6792% (0.97 5.59 54.09) = 100.000% kept HN ALA 12 - HB3 ASN 35 19.66 +/- 3.76 0.003% * 0.3208% (0.87 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.01 A, kept. Peak 2517 (6.53, 2.86, 38.12 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 3.26, residual support = 54.1: O HD22 ASN 35 - HB3 ASN 35 3.70 +/- 0.17 100.000% *100.0000% (0.99 3.26 54.09) = 100.000% kept Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2518 (7.77, 2.95, 38.12 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 6.05, residual support = 45.4: HN GLU- 36 - HB2 ASN 35 3.51 +/- 0.07 98.103% * 98.9280% (0.92 6.05 45.42) = 99.996% kept HN THR 39 - HB2 ASN 35 7.13 +/- 0.28 1.472% * 0.1863% (0.53 0.02 0.02) = 0.003% HN LYS+ 102 - HB2 ASN 35 9.92 +/- 1.06 0.232% * 0.3533% (1.00 0.02 0.02) = 0.001% HN GLU- 36 - HB2 ASN 28 10.94 +/- 0.25 0.108% * 0.1017% (0.29 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 35 15.48 +/- 0.54 0.014% * 0.2005% (0.57 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 28 12.76 +/- 0.42 0.044% * 0.0624% (0.18 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 ASN 28 16.48 +/- 0.91 0.010% * 0.1099% (0.31 0.02 0.02) = 0.000% HN THR 39 - HB2 ASN 28 14.88 +/- 0.36 0.017% * 0.0580% (0.16 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.09 A, kept. Peak 2519 (4.09, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 4.86, residual support = 82.9: O T HA GLU- 36 - QB GLU- 36 2.33 +/- 0.19 99.994% * 99.4140% (0.84 10.00 4.86 82.87) = 100.000% kept T HA GLU- 36 - HB3 GLU- 29 12.55 +/- 0.48 0.005% * 0.3080% (0.26 10.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 GLU- 29 17.62 +/- 0.68 0.001% * 0.0268% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB GLU- 36 20.64 +/- 0.66 0.000% * 0.0626% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB GLU- 36 22.36 +/- 0.51 0.000% * 0.0864% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 124 - QB GLU- 36 21.81 +/- 1.28 0.000% * 0.0367% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 GLU- 29 24.02 +/- 0.66 0.000% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB GLU- 36 28.18 +/- 0.79 0.000% * 0.0265% (0.22 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 GLU- 29 26.19 +/- 0.80 0.000% * 0.0082% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 GLU- 29 28.71 +/- 1.46 0.000% * 0.0114% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 2520 (7.93, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 3.72, residual support = 19.3: HN SER 37 - QB GLU- 36 3.40 +/- 0.23 83.890% * 95.6940% (0.45 3.72 19.30) = 99.944% kept HN LYS+ 33 - QB GLU- 36 4.66 +/- 0.13 12.996% * 0.3192% (0.28 0.02 0.02) = 0.052% HN LYS+ 33 - HB3 GLU- 29 6.12 +/- 0.46 2.934% * 0.0989% (0.09 0.02 0.02) = 0.004% HN CYS 21 - HB3 GLU- 29 10.38 +/- 0.54 0.115% * 0.3432% (0.30 0.02 0.02) = 0.000% HN CYS 21 - QB GLU- 36 16.07 +/- 0.44 0.008% * 1.1080% (0.97 0.02 0.02) = 0.000% HN SER 37 - HB3 GLU- 29 11.87 +/- 0.60 0.051% * 0.1595% (0.14 0.02 0.02) = 0.000% HN ILE 89 - QB GLU- 36 21.57 +/- 0.47 0.001% * 0.7427% (0.65 0.02 0.02) = 0.000% HN ILE 119 - QB GLU- 36 23.41 +/- 0.54 0.001% * 0.9959% (0.87 0.02 0.02) = 0.000% HN ILE 89 - HB3 GLU- 29 19.63 +/- 0.70 0.002% * 0.2301% (0.20 0.02 0.02) = 0.000% HN ILE 119 - HB3 GLU- 29 26.47 +/- 0.61 0.000% * 0.3085% (0.27 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.07 A, kept. Peak 2521 (7.77, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 7.31, residual support = 82.9: O HN GLU- 36 - QB GLU- 36 2.12 +/- 0.07 99.861% * 99.0365% (0.69 7.31 82.87) = 100.000% kept HN THR 39 - QB GLU- 36 6.48 +/- 0.32 0.126% * 0.1096% (0.28 0.02 0.19) = 0.000% HN LYS+ 102 - QB GLU- 36 12.49 +/- 0.95 0.003% * 0.3420% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - HB3 GLU- 29 10.28 +/- 0.45 0.008% * 0.0839% (0.21 0.02 0.02) = 0.000% HN THR 39 - HB3 GLU- 29 14.02 +/- 0.46 0.001% * 0.0340% (0.09 0.02 0.02) = 0.000% HD1 TRP 87 - QB GLU- 36 18.30 +/- 0.48 0.000% * 0.1217% (0.31 0.02 0.02) = 0.000% HN ASP- 105 - QB GLU- 36 17.91 +/- 0.42 0.000% * 0.0983% (0.25 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 GLU- 29 18.31 +/- 1.01 0.000% * 0.1059% (0.27 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 GLU- 29 16.05 +/- 0.66 0.001% * 0.0377% (0.10 0.02 0.02) = 0.000% HN ASP- 105 - HB3 GLU- 29 21.70 +/- 0.61 0.000% * 0.0305% (0.08 0.02 0.02) = 0.000% Distance limit 3.09 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 = 82.9: HN GLU- 36 - HG2 GLU- 36 3.26 +/- 0.46 99.976% * 98.4027% (0.28 4.85 82.87) = 100.000% kept HN LYS+ 102 - HG2 GLU- 36 13.97 +/- 1.08 0.022% * 0.6538% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HG2 GLU- 36 19.91 +/- 0.87 0.002% * 0.9434% (0.65 0.02 0.02) = 0.000% Distance limit 4.19 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 = 82.9: HN GLU- 36 - HG3 GLU- 36 3.98 +/- 0.04 96.654% * 98.8137% (0.69 4.85 82.87) = 99.994% kept HN THR 39 - HG3 GLU- 36 7.50 +/- 1.15 3.123% * 0.1648% (0.28 0.02 0.19) = 0.005% HN LYS+ 102 - HG3 GLU- 36 14.71 +/- 1.01 0.041% * 0.5142% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - QB MET 11 16.51 +/- 3.68 0.110% * 0.0507% (0.09 0.02 0.02) = 0.000% HN THR 39 - QB MET 11 16.57 +/- 3.44 0.057% * 0.0205% (0.03 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLU- 36 20.79 +/- 0.59 0.005% * 0.1478% (0.25 0.02 0.02) = 0.000% HD1 TRP 87 - HG3 GLU- 36 21.75 +/- 0.69 0.004% * 0.1830% (0.31 0.02 0.02) = 0.000% HN LYS+ 102 - QB MET 11 24.04 +/- 3.36 0.003% * 0.0641% (0.11 0.02 0.02) = 0.000% HD1 TRP 87 - QB MET 11 27.31 +/- 2.92 0.001% * 0.0228% (0.04 0.02 0.02) = 0.000% HN ASP- 105 - QB MET 11 26.48 +/- 2.68 0.001% * 0.0184% (0.03 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.03 A, kept. Peak 2524 (7.78, 4.10, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 5.47, residual support = 82.9: O HN GLU- 36 - HA GLU- 36 2.83 +/- 0.03 99.983% * 98.5809% (0.28 5.47 82.87) = 100.000% kept HN LYS+ 102 - HA GLU- 36 12.47 +/- 1.05 0.015% * 0.5809% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HA GLU- 36 19.11 +/- 0.47 0.001% * 0.8382% (0.65 0.02 0.02) = 0.000% Distance limit 3.43 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 = 25.1: O HN SER 37 - HB2 SER 37 3.44 +/- 0.33 99.992% * 98.6657% (0.98 3.42 25.15) = 100.000% kept HN CYS 21 - HB2 SER 37 17.71 +/- 0.75 0.006% * 0.2417% (0.41 0.02 0.02) = 0.000% HN ILE 119 - HB2 SER 37 22.03 +/- 0.67 0.002% * 0.5099% (0.87 0.02 0.02) = 0.000% HN ILE 89 - HB2 SER 37 24.34 +/- 0.76 0.001% * 0.5827% (0.99 0.02 0.02) = 0.000% Distance limit 3.88 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 = 0.513, support = 0.0198, residual support = 0.0198: HN GLN 30 - HB3 SER 37 11.02 +/- 0.57 39.397% * 12.9780% (0.47 0.02 0.02) = 44.796% kept HN GLU- 29 - HB3 SER 37 13.29 +/- 0.51 12.854% * 22.4691% (0.82 0.02 0.02) = 25.304% kept HN VAL 18 - QB SER 13 11.71 +/- 1.28 29.038% * 4.8772% (0.18 0.02 0.02) = 12.408% kept HN GLN 30 - QB SER 13 15.28 +/- 2.56 8.686% * 9.9312% (0.36 0.02 0.02) = 7.558% kept HN GLU- 29 - QB SER 13 17.11 +/- 2.61 4.002% * 17.1942% (0.63 0.02 0.02) = 6.028% kept HN VAL 18 - HB3 SER 37 15.57 +/- 0.71 5.217% * 6.3735% (0.23 0.02 0.02) = 2.913% kept HN ASP- 86 - HB3 SER 37 22.05 +/- 0.81 0.623% * 14.8290% (0.54 0.02 0.02) = 0.809% HN ASP- 86 - QB SER 13 26.94 +/- 2.24 0.184% * 11.3477% (0.41 0.02 0.02) = 0.183% Distance limit 3.74 A violated in 20 structures by 5.65 A, eliminated. Peak unassigned. Peak 2527 (7.88, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 6.07, residual support = 208.9: O HN LYS+ 38 - HA LYS+ 38 2.22 +/- 0.01 97.071% * 99.5703% (0.92 6.07 208.94) = 99.998% kept HN SER 37 - HA LYS+ 38 4.24 +/- 0.13 2.014% * 0.0886% (0.25 0.02 8.48) = 0.002% HN LYS+ 38 - HA GLU- 100 5.10 +/- 0.55 0.795% * 0.0198% (0.06 0.02 0.02) = 0.000% HN SER 37 - HA GLU- 100 7.00 +/- 0.51 0.108% * 0.0054% (0.02 0.02 0.02) = 0.000% HN LEU 31 - HA LYS+ 38 10.78 +/- 0.41 0.008% * 0.0548% (0.15 0.02 0.02) = 0.000% HN LEU 31 - HA GLU- 100 11.95 +/- 0.50 0.004% * 0.0033% (0.01 0.02 0.02) = 0.000% HN ASP- 62 - HA LYS+ 38 21.72 +/- 0.45 0.000% * 0.0703% (0.20 0.02 0.02) = 0.000% HN ARG+ 54 - HA LYS+ 38 29.59 +/- 0.42 0.000% * 0.1729% (0.49 0.02 0.02) = 0.000% HN ASP- 62 - HA GLU- 100 21.02 +/- 0.69 0.000% * 0.0042% (0.01 0.02 0.02) = 0.000% HN ARG+ 54 - HA GLU- 100 28.71 +/- 0.46 0.000% * 0.0104% (0.03 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 2528 (7.75, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 5.5, residual support = 16.2: O HN THR 39 - HA LYS+ 38 3.09 +/- 0.02 83.554% * 98.7269% (0.92 5.50 16.20) = 99.982% kept HN GLU- 36 - HA LYS+ 38 5.47 +/- 0.14 2.776% * 0.3680% (0.95 0.02 1.06) = 0.012% HN LYS+ 102 - HA LYS+ 38 7.44 +/- 0.99 0.524% * 0.3115% (0.80 0.02 0.02) = 0.002% HN THR 39 - HA GLU- 100 4.92 +/- 0.68 7.017% * 0.0217% (0.06 0.02 0.02) = 0.002% HN LYS+ 102 - HA GLU- 100 4.86 +/- 0.32 5.841% * 0.0188% (0.05 0.02 0.02) = 0.001% HN GLU- 36 - HA GLU- 100 8.06 +/- 0.42 0.279% * 0.0222% (0.06 0.02 0.02) = 0.000% HD1 TRP 87 - HA LYS+ 38 18.32 +/- 0.48 0.002% * 0.3680% (0.95 0.02 0.02) = 0.000% HN TRP 27 - HA LYS+ 38 17.09 +/- 0.36 0.003% * 0.1327% (0.34 0.02 0.02) = 0.000% HD1 TRP 87 - HA GLU- 100 17.43 +/- 0.37 0.003% * 0.0222% (0.06 0.02 0.02) = 0.000% HN TRP 27 - HA GLU- 100 17.99 +/- 0.53 0.002% * 0.0080% (0.02 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2529 (7.91, 2.18, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 0.02, residual support = 8.48: HN SER 37 - HB2 LYS+ 38 5.22 +/- 0.13 99.950% * 32.1378% (1.00 0.02 8.48) = 99.969% kept HN ILE 119 - HB2 LYS+ 38 22.12 +/- 0.49 0.017% * 25.7912% (0.80 0.02 0.02) = 0.014% HN ILE 89 - HB2 LYS+ 38 24.47 +/- 0.58 0.009% * 31.0842% (0.97 0.02 0.02) = 0.009% HN CYS 21 - HB2 LYS+ 38 21.09 +/- 0.41 0.023% * 10.9869% (0.34 0.02 0.02) = 0.008% Distance limit 3.64 A violated in 20 structures by 1.58 A, eliminated. Peak unassigned. Peak 2530 (7.77, 2.18, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.486, support = 0.02, residual support = 14.9: HN THR 39 - HB2 LYS+ 38 4.07 +/- 0.02 95.513% * 16.1113% (0.45 0.02 16.20) = 91.514% kept HN GLU- 36 - HB2 LYS+ 38 6.99 +/- 0.16 3.766% * 31.1721% (0.87 0.02 1.06) = 6.981% kept HN LYS+ 102 - HB2 LYS+ 38 9.43 +/- 0.94 0.716% * 35.2246% (0.98 0.02 0.02) = 1.500% kept HD1 TRP 87 - HB2 LYS+ 38 21.25 +/- 0.47 0.005% * 17.4920% (0.49 0.02 0.02) = 0.005% Distance limit 3.25 A violated in 20 structures by 0.79 A, eliminated. Peak unassigned. Peak 2531 (7.89, 1.32, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.793, support = 5.82, residual support = 205.4: HN LYS+ 38 - HG2 LYS+ 38 2.76 +/- 0.16 94.618% * 74.9895% (0.80 5.85 208.94) = 98.211% kept HN SER 37 - HG2 LYS+ 38 4.49 +/- 0.06 5.237% * 24.6781% (0.38 4.11 8.48) = 1.789% kept HN LYS+ 38 - HG2 LYS+ 99 8.73 +/- 0.54 0.106% * 0.0699% (0.22 0.02 0.02) = 0.000% HN SER 37 - HG2 LYS+ 99 10.36 +/- 0.56 0.037% * 0.0328% (0.10 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 38 23.51 +/- 0.81 0.000% * 0.0713% (0.22 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 99 20.78 +/- 0.40 0.001% * 0.0194% (0.06 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 38 32.07 +/- 0.56 0.000% * 0.1093% (0.34 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 99 27.06 +/- 0.53 0.000% * 0.0298% (0.09 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.788, support = 5.66, residual support = 203.2: HN LYS+ 38 - HG3 LYS+ 38 3.13 +/- 0.20 92.410% * 72.1911% (0.80 5.69 208.94) = 97.120% kept HN SER 37 - HG3 LYS+ 38 4.81 +/- 0.37 7.174% * 27.5728% (0.38 4.64 8.48) = 2.880% kept HN LYS+ 38 - HG3 LYS+ 99 8.87 +/- 0.89 0.304% * 0.0265% (0.08 0.02 0.02) = 0.000% HN SER 37 - HG3 LYS+ 99 10.44 +/- 1.03 0.111% * 0.0124% (0.04 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 38 23.82 +/- 1.23 0.001% * 0.0705% (0.22 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 38 32.28 +/- 0.74 0.000% * 0.1081% (0.34 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 20.71 +/- 0.50 0.001% * 0.0074% (0.02 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 99 26.75 +/- 0.76 0.000% * 0.0113% (0.04 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.956, support = 3.46, residual support = 35.6: O HN THR 39 - HA THR 39 2.89 +/- 0.03 94.890% * 77.4640% (0.97 3.45 35.74) = 98.687% kept HN LYS+ 102 - HA ILE 103 4.77 +/- 0.12 4.756% * 20.5405% (0.24 3.69 22.52) = 1.311% kept HN GLU- 36 - HA THR 39 8.46 +/- 0.19 0.152% * 0.4167% (0.90 0.02 0.19) = 0.001% HN LYS+ 102 - HA THR 39 8.66 +/- 0.82 0.153% * 0.3374% (0.73 0.02 0.02) = 0.001% HD1 TRP 87 - HA ILE 103 11.80 +/- 0.29 0.021% * 0.1505% (0.32 0.02 0.02) = 0.000% HN THR 39 - HA ILE 103 12.24 +/- 0.43 0.017% * 0.1482% (0.32 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.81 +/- 0.50 0.005% * 0.1377% (0.30 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 19.38 +/- 0.34 0.001% * 0.4555% (0.98 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 18.47 +/- 0.44 0.001% * 0.1910% (0.41 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 17.80 +/- 0.42 0.002% * 0.0631% (0.14 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 17.39 +/- 0.52 0.002% * 0.0237% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 26.03 +/- 0.59 0.000% * 0.0717% (0.15 0.02 0.02) = 0.000% Distance limit 3.30 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 = 24.2: O HN LEU 40 - HA THR 39 2.31 +/- 0.02 99.539% * 99.1558% (0.57 4.12 24.24) = 99.999% kept HN GLY 101 - HA THR 39 7.05 +/- 0.65 0.145% * 0.5151% (0.61 0.02 0.02) = 0.001% HN GLY 101 - HA ILE 103 6.08 +/- 0.11 0.302% * 0.1702% (0.20 0.02 0.02) = 0.001% HN LEU 40 - HA ILE 103 10.26 +/- 0.42 0.013% * 0.1589% (0.19 0.02 0.02) = 0.000% Distance limit 2.76 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 = 3.45, residual support = 35.7: O HN THR 39 - HB THR 39 2.55 +/- 0.09 99.752% * 98.1344% (0.97 3.45 35.74) = 99.999% kept HN GLU- 36 - HB THR 39 7.15 +/- 0.32 0.218% * 0.5280% (0.90 0.02 0.19) = 0.001% HN LYS+ 102 - HB THR 39 10.23 +/- 0.91 0.028% * 0.4275% (0.73 0.02 0.02) = 0.000% HD1 TRP 87 - HB THR 39 18.59 +/- 0.51 0.001% * 0.5771% (0.98 0.02 0.02) = 0.000% HN TRP 27 - HB THR 39 16.26 +/- 0.68 0.002% * 0.2421% (0.41 0.02 0.02) = 0.000% HN ALA 91 - HB THR 39 25.31 +/- 0.82 0.000% * 0.0908% (0.15 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 2536 (8.88, 3.86, 70.88 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.0, residual support = 24.2: HN LEU 40 - HB THR 39 3.84 +/- 0.08 98.955% * 99.9107% (0.98 4.00 24.24) = 99.999% kept HN GLY 101 - HB THR 39 8.36 +/- 0.69 1.045% * 0.0893% (0.18 0.02 0.02) = 0.001% Distance limit 3.72 A violated in 0 structures by 0.12 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 3.09 +/- 0.22 99.907% * 9.9077% (0.60 0.02 0.02) = 99.947% kept HN GLU- 114 - QB ALA 91 13.31 +/- 1.43 0.030% * 6.6763% (0.40 0.02 0.02) = 0.020% HN GLN 116 - QB ALA 91 15.18 +/- 1.36 0.011% * 5.6891% (0.34 0.02 0.02) = 0.006% HN PHE 60 - QG2 THR 39 14.36 +/- 0.37 0.011% * 4.9200% (0.30 0.02 0.02) = 0.005% HN THR 118 - QG2 THR 39 16.12 +/- 0.40 0.005% * 8.1660% (0.49 0.02 0.02) = 0.004% HN THR 118 - QB ALA 91 15.45 +/- 1.35 0.010% * 3.8562% (0.23 0.02 0.02) = 0.004% HN GLN 116 - QG2 THR 39 17.96 +/- 0.31 0.003% * 12.0477% (0.72 0.02 0.02) = 0.003% HN PHE 60 - QB ALA 91 14.18 +/- 0.89 0.014% * 2.3233% (0.14 0.02 0.02) = 0.003% HN GLU- 114 - QG2 THR 39 20.21 +/- 0.31 0.001% * 14.1381% (0.85 0.02 0.02) = 0.002% HN LEU 71 - QG2 THR 23 17.78 +/- 0.47 0.003% * 5.5597% (0.33 0.02 0.02) = 0.002% HN PHE 60 - QG2 THR 23 18.27 +/- 0.51 0.003% * 2.7609% (0.17 0.02 0.02) = 0.001% HN LEU 71 - QB ALA 91 20.75 +/- 0.64 0.001% * 4.6786% (0.28 0.02 0.02) = 0.001% HN GLU- 114 - QG2 THR 23 25.26 +/- 0.49 0.000% * 7.9335% (0.48 0.02 0.02) = 0.000% HN GLN 116 - QG2 THR 23 24.78 +/- 0.45 0.000% * 6.7605% (0.41 0.02 0.02) = 0.000% HN THR 118 - QG2 THR 23 24.67 +/- 0.39 0.000% * 4.5823% (0.28 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.01 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 = 3.8, residual support = 24.2: HN LEU 40 - QG2 THR 39 2.35 +/- 0.28 100.000% * 99.4585% (0.66 3.80 24.24) = 100.000% kept HN LEU 40 - QG2 THR 23 20.60 +/- 0.52 0.000% * 0.2940% (0.37 0.02 0.02) = 0.000% HN LEU 40 - QB ALA 91 22.16 +/- 0.75 0.000% * 0.2474% (0.31 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.01 A, kept. Peak 2541 (7.74, 1.25, 21.56 ppm): 24 chemical-shift based assignments, quality = 0.59, support = 3.09, residual support = 14.0: O HN ALA 91 - QB ALA 91 2.38 +/- 0.14 89.094% * 57.5499% (0.61 3.08 12.28) = 92.821% kept HN THR 39 - QG2 THR 39 3.62 +/- 0.37 10.243% * 38.7091% (0.38 3.32 35.74) = 7.178% kept HN TRP 27 - QG2 THR 23 5.71 +/- 0.18 0.494% * 0.0599% (0.10 0.02 2.31) = 0.001% HD1 TRP 87 - QB ALA 91 8.97 +/- 0.55 0.034% * 0.4715% (0.76 0.02 0.02) = 0.000% HN GLU- 36 - QG2 THR 39 7.80 +/- 0.50 0.076% * 0.1094% (0.18 0.02 0.19) = 0.000% HN LYS+ 102 - QG2 THR 39 9.00 +/- 0.69 0.033% * 0.0649% (0.11 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 91 11.40 +/- 0.85 0.008% * 0.1539% (0.25 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 91 16.56 +/- 0.32 0.001% * 0.5696% (0.92 0.02 0.02) = 0.000% HN TRP 27 - QG2 THR 39 15.02 +/- 0.64 0.001% * 0.2690% (0.44 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 91 15.72 +/- 0.77 0.001% * 0.3246% (0.53 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 39 14.15 +/- 0.41 0.002% * 0.1533% (0.25 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 23 12.24 +/- 0.41 0.005% * 0.0496% (0.08 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 39 16.46 +/- 0.46 0.001% * 0.2227% (0.36 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 39 14.89 +/- 0.42 0.002% * 0.0727% (0.12 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 23 15.25 +/- 0.73 0.001% * 0.0393% (0.06 0.02 0.02) = 0.000% HN THR 39 - QB ALA 91 23.41 +/- 0.75 0.000% * 0.4941% (0.80 0.02 0.02) = 0.000% HN LYS+ 102 - QB ALA 91 19.42 +/- 0.82 0.000% * 0.1374% (0.22 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 39 21.69 +/- 0.52 0.000% * 0.1767% (0.29 0.02 0.02) = 0.000% HN GLU- 36 - QB ALA 91 23.83 +/- 0.67 0.000% * 0.2316% (0.38 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 23 15.64 +/- 0.53 0.001% * 0.0162% (0.03 0.02 0.02) = 0.000% HN GLU- 36 - QG2 THR 23 16.93 +/- 0.21 0.001% * 0.0243% (0.04 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 23 18.01 +/- 0.49 0.001% * 0.0341% (0.06 0.02 0.02) = 0.000% HN THR 39 - QG2 THR 23 19.30 +/- 0.33 0.000% * 0.0519% (0.08 0.02 0.02) = 0.000% HN LYS+ 102 - QG2 THR 23 20.56 +/- 0.62 0.000% * 0.0144% (0.02 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 2542 (8.47, 1.25, 21.56 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 3.03, residual support = 8.95: HN MET 92 - QB ALA 91 3.17 +/- 0.22 99.545% * 96.4878% (0.87 3.03 8.95) = 99.998% kept HN THR 46 - QB ALA 91 9.20 +/- 0.24 0.176% * 0.7198% (0.98 0.02 0.02) = 0.001% HN LYS+ 112 - QB ALA 91 12.77 +/- 1.39 0.043% * 0.2505% (0.34 0.02 0.02) = 0.000% HN LYS+ 74 - QG2 THR 39 12.06 +/- 0.48 0.035% * 0.3008% (0.41 0.02 0.02) = 0.000% HN LYS+ 74 - QG2 THR 23 10.20 +/- 0.33 0.098% * 0.0670% (0.09 0.02 0.02) = 0.000% HN LYS+ 74 - QB ALA 91 15.05 +/- 0.26 0.009% * 0.6370% (0.87 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 23 11.10 +/- 0.47 0.060% * 0.0757% (0.10 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 39 15.55 +/- 2.65 0.018% * 0.1824% (0.25 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 39 17.52 +/- 0.44 0.004% * 0.3399% (0.46 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 23 16.40 +/- 0.56 0.006% * 0.0670% (0.09 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 39 23.07 +/- 0.38 0.001% * 0.3008% (0.41 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 23 21.86 +/- 3.88 0.003% * 0.0406% (0.06 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 39 21.63 +/- 0.31 0.001% * 0.1183% (0.16 0.02 0.02) = 0.000% HN MET 11 - QB ALA 91 32.83 +/- 2.92 0.000% * 0.3863% (0.53 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 23 24.57 +/- 0.57 0.000% * 0.0263% (0.04 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.12 A, kept. Peak 2543 (4.39, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.706, support = 4.99, residual support = 56.3: HA LYS+ 99 - QD2 LEU 40 2.41 +/- 0.34 54.975% * 45.6873% (0.80 3.96 15.68) = 51.313% kept HA LEU 40 - QD2 LEU 40 2.51 +/- 0.46 44.970% * 52.9946% (0.61 6.07 99.18) = 48.687% kept HA LEU 123 - QD2 LEU 40 8.78 +/- 0.68 0.026% * 0.2853% (0.99 0.02 0.02) = 0.000% HA ASN 35 - QD2 LEU 40 8.73 +/- 0.55 0.021% * 0.2657% (0.92 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 40 12.21 +/- 1.06 0.004% * 0.1183% (0.41 0.02 0.02) = 0.000% HA ILE 56 - QD2 LEU 40 13.95 +/- 0.40 0.002% * 0.2723% (0.95 0.02 0.02) = 0.000% HA PRO 58 - QD2 LEU 40 13.98 +/- 0.34 0.001% * 0.1291% (0.45 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 40 15.81 +/- 0.45 0.001% * 0.1291% (0.45 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 40 16.85 +/- 1.33 0.001% * 0.1183% (0.41 0.02 0.02) = 0.000% Distance limit 2.85 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 = 0.972, support = 4.27, residual support = 96.9: HA LEU 40 - QD1 LEU 40 3.97 +/- 0.10 68.720% * 91.3738% (0.99 4.36 99.18) = 97.240% kept HA LYS+ 99 - QD1 LEU 40 4.66 +/- 0.29 27.679% * 6.4061% (0.31 0.98 15.68) = 2.746% kept HA LEU 123 - QD1 LEU 40 6.93 +/- 0.49 2.672% * 0.2564% (0.61 0.02 0.02) = 0.011% HA GLU- 15 - QD1 LEU 40 11.06 +/- 0.79 0.163% * 0.3792% (0.90 0.02 0.02) = 0.001% HA ASN 35 - QD1 LEU 40 10.24 +/- 0.33 0.236% * 0.1896% (0.45 0.02 0.02) = 0.001% HA GLN 17 - QD1 LEU 40 10.42 +/- 0.54 0.219% * 0.1305% (0.31 0.02 0.02) = 0.000% HA SER 37 - QD1 LEU 40 10.76 +/- 0.26 0.174% * 0.1305% (0.31 0.02 0.02) = 0.000% HA PRO 58 - QD1 LEU 40 12.92 +/- 0.28 0.058% * 0.3903% (0.92 0.02 0.02) = 0.000% HA ILE 56 - QD1 LEU 40 13.60 +/- 0.35 0.043% * 0.2058% (0.49 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 40 15.73 +/- 1.19 0.020% * 0.3792% (0.90 0.02 0.02) = 0.000% HA THR 46 - QD1 LEU 40 15.59 +/- 0.29 0.019% * 0.1587% (0.38 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.11 A, kept. Peak 2545 (2.77, 0.91, 26.66 ppm): 5 chemical-shift based assignments, quality = 0.683, support = 0.02, residual support = 0.353: T HB3 HIS 122 - QD1 LEU 40 4.32 +/- 0.54 82.208% * 81.4215% (0.69 10.00 0.02 0.36) = 98.947% kept QE LYS+ 121 - QD1 LEU 40 7.71 +/- 2.21 17.395% * 4.0433% (0.34 1.00 0.02 0.02) = 1.040% kept QE LYS+ 74 - QD1 LEU 40 10.84 +/- 0.81 0.360% * 2.0759% (0.18 1.00 0.02 0.02) = 0.011% HB3 ASP- 78 - QD1 LEU 40 20.95 +/- 0.49 0.007% * 10.6304% (0.90 1.00 0.02 0.02) = 0.001% QB CYS 50 - QD1 LEU 40 16.42 +/- 0.51 0.029% * 1.8289% (0.15 1.00 0.02 0.02) = 0.001% Distance limit 3.64 A violated in 8 structures by 0.47 A, eliminated. Peak unassigned. Peak 2546 (7.18, 0.91, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 0.0199, residual support = 0.0199: QD PHE 59 - QD1 LEU 40 8.64 +/- 0.35 78.894% * 23.0961% (0.84 0.02 0.02) = 76.139% kept HE21 GLN 30 - QD1 LEU 40 11.21 +/- 0.76 18.160% * 27.6510% (1.00 0.02 0.02) = 20.982% kept HD1 TRP 27 - QD1 LEU 40 15.22 +/- 0.46 2.675% * 23.0961% (0.84 0.02 0.02) = 2.582% kept HH2 TRP 49 - QD1 LEU 40 22.28 +/- 0.68 0.272% * 26.1568% (0.95 0.02 0.02) = 0.297% Distance limit 3.67 A violated in 20 structures by 4.63 A, eliminated. Peak unassigned. Peak 2547 (7.18, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.885, support = 0.0199, residual support = 0.0199: QD PHE 59 - QD2 LEU 40 9.03 +/- 0.34 65.580% * 23.0961% (0.84 0.02 0.02) = 62.081% kept HE21 GLN 30 - QD2 LEU 40 10.51 +/- 1.02 28.350% * 27.6510% (1.00 0.02 0.02) = 32.130% kept HD1 TRP 27 - QD2 LEU 40 13.57 +/- 0.65 5.734% * 23.0961% (0.84 0.02 0.02) = 5.428% kept HH2 TRP 49 - QD2 LEU 40 21.80 +/- 0.74 0.336% * 26.1568% (0.95 0.02 0.02) = 0.360% Distance limit 3.49 A violated in 20 structures by 4.90 A, eliminated. Peak unassigned. Peak 2548 (9.01, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 4.41, residual support = 19.7: HN VAL 41 - QD2 LEU 40 2.61 +/- 0.64 100.000% *100.0000% (0.73 4.41 19.68) = 100.000% kept Distance limit 3.03 A violated in 0 structures by 0.05 A, kept. Peak 2549 (9.69, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 3.92, residual support = 8.11: HN LEU 98 - QD2 LEU 40 2.76 +/- 0.40 100.000% *100.0000% (0.97 3.92 8.11) = 100.000% kept Distance limit 3.45 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 = 4.97, residual support = 99.2: O HN LEU 40 - HB3 LEU 40 2.69 +/- 0.23 99.075% * 99.8727% (0.98 4.97 99.18) = 99.999% kept HN GLY 101 - HB3 LEU 40 6.74 +/- 1.16 0.923% * 0.0718% (0.18 0.02 0.02) = 0.001% HN LEU 40 - HB3 LEU 115 18.31 +/- 0.52 0.001% * 0.0471% (0.12 0.02 0.02) = 0.000% HN GLY 101 - HB3 LEU 115 19.18 +/- 0.63 0.001% * 0.0084% (0.02 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2551 (8.89, 1.94, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 5.1, residual support = 99.2: O HN LEU 40 - HB2 LEU 40 2.24 +/- 0.19 99.960% * 99.9638% (0.76 5.10 99.18) = 100.000% kept HN LEU 40 - HB2 LEU 67 8.98 +/- 0.82 0.040% * 0.0362% (0.07 0.02 0.02) = 0.000% Distance limit 3.22 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 = 32.7: QG2 VAL 70 - HB2 LEU 40 2.90 +/- 0.44 83.973% * 99.9538% (0.80 3.99 32.71) = 99.991% kept QG2 VAL 70 - HB2 LEU 67 4.05 +/- 0.47 16.027% * 0.0462% (0.07 0.02 0.21) = 0.009% Distance limit 3.44 A violated in 0 structures by 0.02 A, kept. Peak 2553 (0.18, 1.48, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.99, residual support = 32.7: T QG2 VAL 70 - HB3 LEU 40 3.01 +/- 0.88 99.936% * 99.8828% (0.98 10.00 3.99 32.71) = 100.000% kept T QG2 VAL 70 - HB3 LEU 115 11.82 +/- 0.56 0.064% * 0.1172% (0.12 10.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.09 A, kept. Peak 2554 (4.37, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.244, support = 4.88, residual support = 91.0: O T HA LEU 40 - HG LEU 40 3.10 +/- 0.13 70.582% * 57.2995% (0.18 10.00 5.24 99.18) = 90.333% kept HA LYS+ 99 - HG LEU 40 4.04 +/- 0.32 15.202% * 25.8190% (0.98 1.00 1.61 15.68) = 8.767% kept HA ASP- 113 - HG LEU 115 5.40 +/- 0.85 3.837% * 10.1080% (0.53 1.00 1.16 0.02) = 0.866% HA ILE 56 - HG LEU 115 5.25 +/- 0.97 7.113% * 0.1643% (0.50 1.00 0.02 0.02) = 0.026% HA PHE 59 - HG LEU 115 5.52 +/- 0.82 2.861% * 0.0646% (0.20 1.00 0.02 17.10) = 0.004% T HA ASN 35 - HG LEU 40 10.49 +/- 0.47 0.049% * 2.9343% (0.90 10.00 0.02 0.02) = 0.003% HA LEU 123 - HG LEU 40 10.37 +/- 0.67 0.055% * 0.2500% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 73 10.08 +/- 0.58 0.063% * 0.0598% (0.18 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 73 10.37 +/- 0.45 0.052% * 0.0547% (0.17 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 115 13.15 +/- 0.94 0.014% * 0.1448% (0.44 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 73 8.79 +/- 0.49 0.144% * 0.0107% (0.03 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 40 13.76 +/- 0.60 0.010% * 0.1116% (0.34 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 40 17.10 +/- 0.66 0.003% * 0.2838% (0.87 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HG LEU 115 18.91 +/- 0.66 0.001% * 0.3317% (0.10 10.00 0.02 0.02) = 0.000% T HA ASN 35 - HG LEU 115 25.54 +/- 0.79 0.000% * 1.6988% (0.52 10.00 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 40 19.66 +/- 0.42 0.001% * 0.3020% (0.92 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 115 19.11 +/- 0.75 0.001% * 0.1857% (0.57 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 73 16.52 +/- 0.42 0.003% * 0.0529% (0.16 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 73 17.15 +/- 0.64 0.003% * 0.0466% (0.14 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 73 14.98 +/- 0.60 0.006% * 0.0208% (0.06 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 73 22.97 +/- 0.39 0.000% * 0.0563% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.96 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 = 4.01, residual support = 32.7: T QG2 VAL 70 - HG LEU 40 2.61 +/- 0.79 98.615% * 99.2404% (0.98 10.00 4.01 32.71) = 99.997% kept T QG2 VAL 70 - HG LEU 73 6.43 +/- 0.48 1.368% * 0.1850% (0.18 10.00 0.02 0.02) = 0.003% T QG2 VAL 70 - HG LEU 115 13.29 +/- 0.74 0.016% * 0.5746% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 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 = 32.7: QG2 VAL 70 - QD1 LEU 40 1.71 +/- 0.05 100.000% *100.0000% (0.80 3.47 32.71) = 100.000% kept Distance limit 2.81 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 = 32.7: QG2 VAL 70 - QD2 LEU 40 3.00 +/- 0.46 100.000% *100.0000% (0.53 4.49 32.71) = 100.000% kept Distance limit 3.11 A violated in 0 structures by 0.13 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 9.54 +/- 0.48 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 2.52 A violated in 20 structures by 7.01 A, eliminated. Peak unassigned. Peak 2560 (1.47, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.695, support = 4.32, residual support = 99.2: O T HG LEU 40 - QD2 LEU 40 2.10 +/- 0.02 61.951% * 70.7159% (0.65 10.00 4.02 99.18) = 80.839% kept O HB3 LEU 40 - QD2 LEU 40 2.38 +/- 0.44 37.924% * 27.3794% (0.90 1.00 5.59 99.18) = 19.160% kept T HG LEU 73 - QD2 LEU 40 7.57 +/- 0.72 0.041% * 0.2163% (0.20 10.00 0.02 0.02) = 0.000% HG LEU 67 - QD2 LEU 40 7.82 +/- 1.31 0.041% * 0.0835% (0.76 1.00 0.02 0.02) = 0.000% T HG LEU 115 - QD2 LEU 40 13.18 +/- 0.63 0.001% * 1.0907% (1.00 10.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD2 LEU 40 7.85 +/- 0.77 0.030% * 0.0304% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD2 LEU 40 9.54 +/- 0.42 0.007% * 0.1091% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD2 LEU 40 11.89 +/- 0.69 0.002% * 0.3039% (0.28 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD2 LEU 40 11.56 +/- 0.53 0.002% * 0.0707% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 2561 (1.75, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.24, support = 2.28, residual support = 15.7: T HB3 LYS+ 99 - QD2 LEU 40 2.48 +/- 0.69 72.687% * 44.3392% (0.22 10.00 2.14 15.68) = 68.111% kept T HB2 LYS+ 99 - QD2 LEU 40 3.17 +/- 0.62 27.250% * 55.3730% (0.28 10.00 2.58 15.68) = 31.888% kept HB VAL 43 - QD2 LEU 40 7.64 +/- 0.45 0.058% * 0.0747% (0.38 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD2 LEU 40 11.48 +/- 0.53 0.005% * 0.0307% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD2 LEU 40 14.39 +/- 0.45 0.001% * 0.1208% (0.61 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 40 19.12 +/- 0.52 0.000% * 0.0615% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.94 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 = 0.304, support = 0.0199, residual support = 0.345: HB2 HIS 122 - QD2 LEU 40 4.95 +/- 0.81 94.736% * 19.5836% (0.31 0.02 0.36) = 96.684% kept HA LEU 63 - QD2 LEU 40 8.58 +/- 0.49 5.053% * 11.1120% (0.18 0.02 0.02) = 2.926% kept HA LYS+ 112 - QD2 LEU 40 14.85 +/- 0.40 0.165% * 35.9222% (0.57 0.02 0.02) = 0.310% HB2 HIS 22 - QD2 LEU 40 18.86 +/- 0.64 0.046% * 33.3822% (0.53 0.02 0.02) = 0.080% Distance limit 3.45 A violated in 16 structures by 1.45 A, eliminated. Peak unassigned. Peak 2563 (3.02, 0.98, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.52, residual support = 15.7: QE LYS+ 99 - QD2 LEU 40 3.02 +/- 0.72 99.498% * 98.7757% (0.69 4.52 15.68) = 99.997% kept QE LYS+ 102 - QD2 LEU 40 8.36 +/- 0.44 0.353% * 0.6366% (1.00 0.02 0.02) = 0.002% QE LYS+ 38 - QD2 LEU 40 10.30 +/- 0.48 0.149% * 0.5877% (0.92 0.02 0.02) = 0.001% Distance limit 3.86 A violated in 0 structures by 0.02 A, kept. Peak 2564 (2.37, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 1.23, residual support = 1.73: T HB3 PHE 97 - QD2 LEU 40 3.23 +/- 0.51 97.857% * 99.3622% (0.84 10.00 1.23 1.73) = 99.996% kept HB2 GLU- 100 - QD2 LEU 40 6.65 +/- 0.30 2.053% * 0.1915% (0.99 1.00 0.02 0.02) = 0.004% HB2 GLN 116 - QD2 LEU 40 14.00 +/- 0.35 0.020% * 0.1828% (0.95 1.00 0.02 0.02) = 0.000% QG GLN 32 - QD2 LEU 40 12.25 +/- 0.64 0.048% * 0.0659% (0.34 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - QD2 LEU 40 14.69 +/- 0.58 0.016% * 0.0725% (0.38 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QD2 LEU 40 17.25 +/- 0.86 0.006% * 0.1250% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 4.11 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 = 99.2: O T HB2 LEU 40 - QD1 LEU 40 2.30 +/- 0.39 97.811% * 99.2435% (0.84 10.00 4.44 99.18) = 99.989% kept T HB2 LEU 67 - QD1 LEU 40 5.03 +/- 0.80 2.136% * 0.4885% (0.41 10.00 0.02 0.02) = 0.011% HB VAL 18 - QD1 LEU 40 10.52 +/- 1.48 0.026% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QD1 LEU 40 9.79 +/- 0.32 0.024% * 0.0533% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - QD1 LEU 40 14.61 +/- 1.01 0.002% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD1 LEU 40 19.45 +/- 0.37 0.000% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.94 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 = 5.38, residual support = 99.1: O HB2 LEU 40 - QD2 LEU 40 3.03 +/- 0.24 99.196% * 88.5434% (0.34 1.00 5.38 99.18) = 99.928% kept T HB2 LEU 67 - QD2 LEU 40 7.09 +/- 0.68 0.722% * 8.6501% (0.90 10.00 0.02 0.02) = 0.071% HB VAL 18 - QD2 LEU 40 11.32 +/- 1.55 0.056% * 0.9645% (1.00 1.00 0.02 0.02) = 0.001% HB2 LEU 115 - QD2 LEU 40 12.74 +/- 0.56 0.020% * 0.5075% (0.53 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 40 16.15 +/- 0.37 0.005% * 0.4695% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 40 19.76 +/- 0.48 0.001% * 0.8650% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2567 (1.47, 0.91, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.833, support = 3.78, residual support = 99.2: O T HB3 LEU 40 - QD1 LEU 40 2.48 +/- 0.39 31.597% * 84.9214% (0.90 10.00 3.57 99.18) = 74.664% kept O HG LEU 40 - QD1 LEU 40 2.10 +/- 0.01 67.488% * 13.4820% (0.65 1.00 4.40 99.18) = 25.318% kept T HG LEU 67 - QD1 LEU 40 5.66 +/- 1.52 0.870% * 0.7237% (0.76 10.00 0.02 0.02) = 0.018% T HB3 LEU 115 - QD1 LEU 40 11.38 +/- 0.44 0.003% * 0.6126% (0.65 10.00 0.02 0.02) = 0.000% QB ALA 120 - QD1 LEU 40 8.70 +/- 0.27 0.013% * 0.0945% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD1 LEU 40 8.30 +/- 0.47 0.019% * 0.0187% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 40 10.01 +/- 0.73 0.007% * 0.0263% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD1 LEU 40 12.74 +/- 0.55 0.001% * 0.0945% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 40 11.94 +/- 0.78 0.002% * 0.0263% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 2568 (0.91, 1.94, 42.31 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 4.42, residual support = 98.6: O T QD1 LEU 40 - HB2 LEU 40 2.30 +/- 0.39 75.561% * 98.0049% (1.00 10.00 4.44 99.18) = 99.453% kept O QD2 LEU 67 - HB2 LEU 67 2.92 +/- 0.34 22.824% * 1.7767% (0.08 1.00 4.39 59.59) = 0.545% T QD1 LEU 40 - HB2 LEU 67 5.03 +/- 0.80 1.471% * 0.0903% (0.09 10.00 0.02 0.02) = 0.002% QD2 LEU 67 - HB2 LEU 40 7.13 +/- 0.98 0.144% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 40 17.15 +/- 0.32 0.001% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 67 17.02 +/- 0.36 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.84 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 = 3.57, residual support = 99.2: O T QD1 LEU 40 - HB3 LEU 40 2.48 +/- 0.39 99.685% * 99.7412% (1.00 10.00 3.57 99.18) = 100.000% kept QD2 LEU 67 - HB3 LEU 40 7.36 +/- 1.30 0.206% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% T QD1 LEU 40 - HB3 LEU 115 11.38 +/- 0.44 0.015% * 0.1170% (0.12 10.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB3 LEU 115 8.52 +/- 0.23 0.083% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HB3 LEU 115 12.30 +/- 1.27 0.011% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB3 LEU 40 16.75 +/- 0.45 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.01 A, kept. Peak 2570 (0.99, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.867, support = 4.02, residual support = 99.2: O T QD2 LEU 40 - HG LEU 40 2.10 +/- 0.02 96.595% * 96.1741% (0.87 10.00 4.02 99.18) = 99.995% kept T QD1 LEU 67 - HG LEU 40 6.17 +/- 1.60 0.431% * 0.9261% (0.84 10.00 0.02 0.02) = 0.004% QD1 ILE 119 - HG LEU 115 4.22 +/- 0.72 2.401% * 0.0112% (0.10 1.00 0.02 4.92) = 0.000% T QD2 LEU 40 - HG LEU 73 7.57 +/- 0.72 0.057% * 0.1793% (0.16 10.00 0.02 0.02) = 0.000% T QD1 LEU 67 - HG LEU 73 8.88 +/- 1.23 0.027% * 0.1727% (0.16 10.00 0.02 0.02) = 0.000% T QD1 LEU 67 - HG LEU 115 11.75 +/- 1.63 0.005% * 0.5362% (0.48 10.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 40 8.73 +/- 0.32 0.020% * 0.0805% (0.73 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 73 5.61 +/- 0.64 0.376% * 0.0036% (0.03 1.00 0.02 0.02) = 0.000% T QD2 LEU 40 - HG LEU 115 13.18 +/- 0.63 0.002% * 0.5568% (0.50 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 40 8.29 +/- 0.91 0.031% * 0.0194% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 73 8.47 +/- 0.73 0.026% * 0.0179% (0.16 1.00 0.02 0.24) = 0.000% T HG3 LYS+ 74 - HG LEU 40 15.68 +/- 1.38 0.001% * 0.6725% (0.61 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG LEU 115 15.59 +/- 1.28 0.001% * 0.3893% (0.35 10.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG LEU 73 9.41 +/- 0.44 0.013% * 0.0125% (0.11 1.00 0.02 39.69) = 0.000% QD1 ILE 119 - HG LEU 40 10.27 +/- 0.76 0.008% * 0.0194% (0.18 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 115 13.42 +/- 0.62 0.002% * 0.0466% (0.42 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 40 15.35 +/- 1.33 0.001% * 0.0962% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 73 11.76 +/- 0.66 0.003% * 0.0150% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 115 17.62 +/- 1.09 0.000% * 0.0557% (0.50 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 73 12.43 +/- 0.56 0.002% * 0.0036% (0.03 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 115 17.60 +/- 0.76 0.000% * 0.0112% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.56 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 = 0.865, support = 3.97, residual support = 72.8: O T QG2 VAL 41 - QG1 VAL 41 2.04 +/- 0.07 83.919% * 95.5385% (0.87 10.00 3.99 73.09) = 99.670% kept QD2 LEU 98 - QG1 VAL 41 3.78 +/- 1.15 12.809% * 1.9919% (0.69 1.00 0.53 11.87) = 0.317% T QD1 LEU 73 - QG1 VAL 41 3.84 +/- 0.51 2.727% * 0.3399% (0.31 10.00 0.02 0.94) = 0.012% T QD1 LEU 63 - QG2 VAL 18 5.89 +/- 0.54 0.176% * 0.2598% (0.24 10.00 0.02 0.02) = 0.001% T QG2 VAL 41 - QG2 VAL 18 7.34 +/- 0.47 0.040% * 0.7301% (0.66 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QG2 VAL 18 7.29 +/- 0.46 0.044% * 0.2598% (0.24 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QG1 VAL 41 8.53 +/- 0.50 0.016% * 0.3399% (0.31 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QG2 VAL 18 6.83 +/- 0.59 0.070% * 0.0755% (0.69 1.00 0.02 0.02) = 0.000% T QD2 LEU 98 - QD2 LEU 104 6.31 +/- 0.38 0.114% * 0.0406% (0.04 10.00 0.02 4.47) = 0.000% QD2 LEU 63 - QG1 VAL 41 8.79 +/- 0.90 0.016% * 0.0988% (0.90 1.00 0.02 0.02) = 0.000% T QG2 VAL 41 - QD2 LEU 104 8.48 +/- 0.44 0.018% * 0.0513% (0.05 10.00 0.02 0.02) = 0.000% QD2 LEU 98 - QG2 VAL 18 9.25 +/- 0.53 0.010% * 0.0578% (0.52 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - QG1 VAL 41 11.02 +/- 1.16 0.004% * 0.0757% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - QG2 VAL 18 10.59 +/- 1.25 0.005% * 0.0578% (0.52 1.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 9.11 +/- 0.51 0.012% * 0.0183% (0.02 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 10.46 +/- 0.53 0.005% * 0.0183% (0.02 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 104 8.98 +/- 0.71 0.013% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% T QD1 LEU 80 - QD2 LEU 104 16.09 +/- 1.17 0.000% * 0.0406% (0.04 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2572 (1.30, 0.55, 21.65 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 1.37, residual support = 9.2: QB ALA 34 - QG2 VAL 41 2.49 +/- 0.40 99.823% * 82.9155% (0.18 1.37 9.20) = 99.995% kept QG2 THR 77 - QG2 VAL 41 10.98 +/- 0.46 0.021% * 6.5251% (0.95 0.02 0.02) = 0.002% HG2 LYS+ 99 - QG2 VAL 41 8.41 +/- 0.54 0.086% * 1.3651% (0.20 0.02 0.02) = 0.001% HG2 LYS+ 38 - QG2 VAL 41 9.35 +/- 0.46 0.046% * 1.9179% (0.28 0.02 0.02) = 0.001% QB ALA 88 - QG2 VAL 41 12.38 +/- 0.58 0.011% * 4.1838% (0.61 0.02 0.02) = 0.001% QG2 THR 23 - QG2 VAL 41 11.91 +/- 0.44 0.013% * 3.0926% (0.45 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2573 (1.42, 0.55, 21.65 ppm): 13 chemical-shift based assignments, quality = 0.321, support = 0.728, residual support = 5.03: HG LEU 73 - QG2 VAL 41 2.30 +/- 0.38 96.740% * 4.0789% (0.31 1.00 0.53 0.94) = 62.540% kept T QB LEU 98 - QG2 VAL 41 4.46 +/- 0.42 2.661% * 88.7115% (0.34 10.00 1.05 11.87) = 37.413% kept HG12 ILE 19 - QG2 VAL 41 6.87 +/- 0.74 0.383% * 0.4931% (1.00 1.00 0.02 0.02) = 0.030% T HB2 LEU 80 - QG2 VAL 41 11.10 +/- 0.65 0.011% * 3.9569% (0.80 10.00 0.02 0.02) = 0.007% HB3 LEU 67 - QG2 VAL 41 8.31 +/- 0.65 0.084% * 0.3394% (0.69 1.00 0.02 0.02) = 0.005% HB3 LYS+ 74 - QG2 VAL 41 8.52 +/- 0.35 0.053% * 0.2997% (0.61 1.00 0.02 0.02) = 0.003% QB ALA 61 - QG2 VAL 41 10.55 +/- 0.56 0.018% * 0.4128% (0.84 1.00 0.02 0.02) = 0.001% HG LEU 80 - QG2 VAL 41 10.77 +/- 1.01 0.014% * 0.4769% (0.97 1.00 0.02 0.02) = 0.001% QG LYS+ 66 - QG2 VAL 41 11.95 +/- 0.63 0.008% * 0.2405% (0.49 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 VAL 41 10.53 +/- 0.59 0.015% * 0.1100% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 110 - QG2 VAL 41 14.02 +/- 0.57 0.003% * 0.4844% (0.98 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 VAL 41 14.02 +/- 1.82 0.003% * 0.3197% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 41 12.39 +/- 1.85 0.009% * 0.0762% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 2574 (8.98, 0.55, 21.65 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.02, residual support = 0.02: HN LYS+ 106 - QG2 VAL 41 11.81 +/- 0.41 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 2.91 A violated in 20 structures by 8.90 A, eliminated. Peak unassigned. Peak 2575 (9.01, 1.84, 34.57 ppm): 1 chemical-shift based assignment, quality = 0.472, support = 4.37, residual support = 73.1: O HN VAL 41 - HB VAL 41 2.86 +/- 0.35 100.000% *100.0000% (0.47 4.37 73.09) = 100.000% kept Distance limit 3.35 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 = 0.954, support = 0.0198, residual support = 11.6: HN LEU 98 - QG1 VAL 41 4.81 +/- 0.86 72.287% * 55.0073% (0.98 0.02 11.87) = 97.267% kept HN LEU 98 - QD2 LEU 104 5.88 +/- 0.62 26.950% * 2.9546% (0.05 0.02 4.47) = 1.948% kept HN LEU 98 - QG2 VAL 18 10.77 +/- 0.57 0.763% * 42.0381% (0.75 0.02 0.02) = 0.785% Distance limit 3.63 A violated in 12 structures by 0.93 A, eliminated. Peak unassigned. Peak 2578 (7.28, 1.84, 34.57 ppm): 4 chemical-shift based assignments, quality = 0.582, support = 0.02, residual support = 0.02: QD PHE 60 - HB VAL 41 10.40 +/- 0.93 55.289% * 34.1212% (0.66 0.02 0.02) = 72.823% kept QE PHE 59 - HB VAL 41 11.53 +/- 1.49 34.827% * 12.0603% (0.23 0.02 0.02) = 16.214% kept HN LYS+ 66 - HB VAL 41 14.23 +/- 0.50 8.376% * 29.5320% (0.57 0.02 0.02) = 9.549% kept HN LYS+ 81 - HB VAL 41 19.00 +/- 0.68 1.508% * 24.2865% (0.47 0.02 0.02) = 1.413% kept Distance limit 3.57 A violated in 20 structures by 5.77 A, eliminated. Peak unassigned. Peak 2579 (8.94, 4.88, 60.22 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 5.3, residual support = 24.7: O HN VAL 42 - HA VAL 41 2.19 +/- 0.01 99.512% * 99.2750% (0.98 5.30 24.72) = 99.998% kept HN LEU 73 - HA VAL 41 5.42 +/- 0.23 0.448% * 0.3749% (0.98 0.02 0.94) = 0.002% HN ILE 19 - HA VAL 41 8.22 +/- 0.45 0.038% * 0.2320% (0.61 0.02 0.02) = 0.000% HN LYS+ 106 - HA VAL 41 13.40 +/- 0.25 0.002% * 0.1181% (0.31 0.02 0.02) = 0.000% Distance limit 2.88 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 = 4.95, residual support = 38.3: O HN VAL 43 - HA VAL 42 2.21 +/- 0.02 100.000% * 99.9050% (0.90 4.95 38.34) = 100.000% kept HN VAL 43 - HA PHE 55 17.37 +/- 0.38 0.000% * 0.0950% (0.21 0.02 0.02) = 0.000% Distance limit 2.68 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 = 0.345, support = 0.0198, residual support = 0.0198: QD2 LEU 31 - QG2 VAL 41 3.09 +/- 0.62 99.003% * 16.0745% (0.34 0.02 0.02) = 97.533% kept QG2 VAL 83 - QG2 VAL 41 7.59 +/- 0.53 0.686% * 37.7342% (0.80 0.02 0.02) = 1.588% kept QD1 ILE 89 - QG2 VAL 41 8.53 +/- 0.51 0.311% * 46.1912% (0.98 0.02 0.02) = 0.879% Distance limit 2.90 A violated in 4 structures by 0.38 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 = 0.8, support = 0.0195, residual support = 22.6: T HB VAL 41 - HB VAL 42 6.49 +/- 0.27 44.275% * 26.8420% (0.84 10.00 0.02 24.72) = 91.265% kept HB2 LEU 71 - HB VAL 42 7.01 +/- 0.37 28.618% * 1.3538% (0.42 1.00 0.02 2.44) = 2.975% kept T QB LYS+ 102 - HB VAL 42 11.88 +/- 0.71 1.219% * 17.9927% (0.56 10.00 0.02 0.02) = 1.685% kept QB LYS+ 66 - HB VAL 42 8.80 +/- 0.38 7.504% * 2.7752% (0.87 1.00 0.02 0.02) = 1.599% kept HG12 ILE 103 - HB VAL 42 9.68 +/- 0.29 4.086% * 2.4126% (0.75 1.00 0.02 0.02) = 0.757% HG2 PRO 93 - HB2 LYS+ 112 9.40 +/- 0.56 5.156% * 1.7026% (0.53 1.00 0.02 0.02) = 0.674% QB LYS+ 65 - HB VAL 42 10.13 +/- 0.38 3.204% * 1.4633% (0.46 1.00 0.02 0.02) = 0.360% HB3 PRO 52 - HB2 LYS+ 112 10.18 +/- 0.82 3.324% * 1.1905% (0.37 1.00 0.02 0.02) = 0.304% HG LEU 123 - HB VAL 42 12.01 +/- 0.74 1.197% * 1.6870% (0.53 1.00 0.02 0.02) = 0.155% HG2 PRO 93 - HB VAL 42 14.82 +/- 0.54 0.325% * 2.4126% (0.75 1.00 0.02 0.02) = 0.060% QB LYS+ 66 - HB2 LYS+ 112 14.90 +/- 0.66 0.313% * 1.9585% (0.61 1.00 0.02 0.02) = 0.047% HG LEU 123 - HB2 LYS+ 112 14.53 +/- 0.84 0.375% * 1.1905% (0.37 1.00 0.02 0.02) = 0.034% T HB VAL 41 - HB2 LYS+ 112 23.87 +/- 0.45 0.018% * 18.9430% (0.59 10.00 0.02 0.02) = 0.026% T QB LYS+ 102 - HB2 LYS+ 112 22.82 +/- 0.41 0.024% * 12.6979% (0.40 10.00 0.02 0.02) = 0.023% QB LYS+ 65 - HB2 LYS+ 112 15.55 +/- 0.66 0.242% * 1.0327% (0.32 1.00 0.02 0.02) = 0.019% HB3 PRO 52 - HB VAL 42 19.18 +/- 0.67 0.069% * 1.6870% (0.53 1.00 0.02 0.02) = 0.009% HG12 ILE 103 - HB2 LYS+ 112 21.23 +/- 0.35 0.037% * 1.7026% (0.53 1.00 0.02 0.02) = 0.005% HB2 LEU 71 - HB2 LYS+ 112 24.76 +/- 0.37 0.014% * 0.9554% (0.30 1.00 0.02 0.02) = 0.001% Distance limit 3.18 A violated in 20 structures by 2.67 A, eliminated. Peak unassigned. Peak 2584 (8.96, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.641, support = 5.23, residual support = 84.2: HN VAL 42 - QG2 VAL 42 2.61 +/- 0.30 92.530% * 70.5109% (0.64 5.32 86.76) = 96.913% kept HN LEU 73 - QG2 VAL 42 4.95 +/- 1.03 7.122% * 29.1663% (0.64 2.20 2.26) = 3.086% kept HN LYS+ 106 - QG2 VAL 42 8.10 +/- 0.71 0.179% * 0.2649% (0.64 0.02 0.02) = 0.001% HN ILE 19 - QG2 VAL 42 7.80 +/- 1.05 0.168% * 0.0579% (0.14 0.02 0.02) = 0.000% Distance limit 3.22 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 = 5.09, residual support = 38.3: HN VAL 43 - QG2 VAL 42 3.94 +/- 0.18 100.000% *100.0000% (0.72 5.09 38.34) = 100.000% kept Distance limit 3.73 A violated in 0 structures by 0.22 A, kept. Peak 2586 (4.44, 0.37, 21.48 ppm): 14 chemical-shift based assignments, quality = 0.961, support = 3.98, residual support = 86.4: O T HA VAL 42 - QG1 VAL 42 2.42 +/- 0.15 92.635% * 91.5263% (0.97 10.00 4.00 86.76) = 99.598% kept HA THR 46 - QB ALA 47 3.82 +/- 0.03 6.309% * 5.4201% (0.44 1.00 2.61 12.68) = 0.402% HA GLN 90 - QB ALA 47 5.88 +/- 1.22 0.915% * 0.0297% (0.31 1.00 0.02 0.02) = 0.000% T HA GLN 17 - QG1 VAL 42 9.35 +/- 0.44 0.033% * 0.5551% (0.59 10.00 0.02 0.02) = 0.000% T HA PHE 55 - QB ALA 47 10.73 +/- 0.43 0.014% * 0.4475% (0.47 10.00 0.02 0.02) = 0.000% T HA PHE 55 - QG1 VAL 42 12.62 +/- 0.33 0.005% * 0.5182% (0.55 10.00 0.02 0.02) = 0.000% T HA VAL 42 - QB ALA 47 14.85 +/- 0.17 0.002% * 0.7904% (0.83 10.00 0.02 0.02) = 0.000% HA THR 46 - QG1 VAL 42 9.85 +/- 0.33 0.023% * 0.0482% (0.51 1.00 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 47 9.08 +/- 0.42 0.038% * 0.0220% (0.23 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG1 VAL 42 10.00 +/- 0.38 0.021% * 0.0254% (0.27 1.00 0.02 0.02) = 0.000% T HA GLN 17 - QB ALA 47 17.03 +/- 0.70 0.001% * 0.4794% (0.51 10.00 0.02 0.02) = 0.000% HA SER 37 - QG1 VAL 42 14.16 +/- 0.25 0.002% * 0.0555% (0.59 1.00 0.02 0.02) = 0.000% HA GLN 90 - QG1 VAL 42 13.19 +/- 0.54 0.004% * 0.0344% (0.36 1.00 0.02 0.02) = 0.000% HA SER 37 - QB ALA 47 25.56 +/- 0.56 0.000% * 0.0479% (0.51 1.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 0.857, support = 1.7, residual support = 5.18: QD PHE 60 - QG1 VAL 42 3.90 +/- 0.93 33.160% * 89.8146% (0.93 1.89 5.90) = 87.735% kept QE PHE 59 - QG1 VAL 42 3.50 +/- 1.33 66.297% * 6.2738% (0.33 0.37 0.02) = 12.253% kept HN LYS+ 66 - QG1 VAL 42 8.19 +/- 0.30 0.295% * 0.8241% (0.81 0.02 0.02) = 0.007% QD PHE 60 - QB ALA 47 9.85 +/- 0.54 0.100% * 0.8222% (0.80 0.02 0.02) = 0.002% HN LYS+ 81 - QB ALA 47 9.73 +/- 0.55 0.102% * 0.5853% (0.57 0.02 0.02) = 0.002% QE PHE 59 - QB ALA 47 11.58 +/- 0.86 0.037% * 0.2906% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 42 15.32 +/- 0.36 0.007% * 0.6777% (0.66 0.02 0.02) = 0.000% HN LYS+ 66 - QB ALA 47 18.16 +/- 0.48 0.002% * 0.7117% (0.70 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 2 structures by 0.18 A, kept. Peak 2588 (8.96, 0.37, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.773, support = 4.98, residual support = 76.2: HN VAL 42 - QG1 VAL 42 3.72 +/- 0.09 66.135% * 76.0597% (0.77 5.46 86.76) = 87.465% kept HN LEU 73 - QG1 VAL 42 4.27 +/- 0.49 31.563% * 22.8268% (0.77 1.64 2.26) = 12.528% kept HN LYS+ 106 - QG1 VAL 42 7.46 +/- 0.33 1.146% * 0.2785% (0.77 0.02 0.02) = 0.006% HN ILE 19 - QG1 VAL 42 7.39 +/- 0.50 1.081% * 0.0609% (0.17 0.02 0.02) = 0.001% HN LEU 73 - QB ALA 47 13.41 +/- 0.23 0.031% * 0.2405% (0.67 0.02 0.02) = 0.000% HN LYS+ 106 - QB ALA 47 15.70 +/- 0.38 0.012% * 0.2405% (0.67 0.02 0.02) = 0.000% HN VAL 42 - QB ALA 47 15.90 +/- 0.18 0.011% * 0.2405% (0.67 0.02 0.02) = 0.000% HN ILE 19 - QB ALA 47 14.25 +/- 0.50 0.022% * 0.0526% (0.15 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.02 A, kept. Peak 2589 (9.19, 0.37, 21.48 ppm): 4 chemical-shift based assignments, quality = 0.397, support = 5.09, residual support = 38.3: HN VAL 43 - QG1 VAL 42 2.62 +/- 0.21 99.985% * 99.3891% (0.40 5.09 38.34) = 100.000% kept HN VAL 43 - QB ALA 47 13.26 +/- 0.16 0.006% * 0.3375% (0.34 0.02 0.02) = 0.000% HN VAL 24 - QB ALA 47 13.59 +/- 0.54 0.006% * 0.1267% (0.13 0.02 0.02) = 0.000% HN VAL 24 - QG1 VAL 42 15.14 +/- 0.48 0.003% * 0.1467% (0.15 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.432, support = 0.0199, residual support = 0.0199: HN LEU 104 - QG1 VAL 42 6.90 +/- 0.46 99.705% * 53.6601% (0.43 0.02 0.02) = 99.745% kept HN LEU 104 - QB ALA 47 18.42 +/- 0.36 0.295% * 46.3399% (0.37 0.02 0.02) = 0.255% Distance limit 3.65 A violated in 20 structures by 3.25 A, eliminated. Peak unassigned. Peak 2591 (6.65, 0.37, 21.60 ppm): 6 chemical-shift based assignments, quality = 0.292, support = 3.91, residual support = 17.0: HN TRP 49 - QB ALA 47 2.83 +/- 0.06 99.836% * 95.2683% (0.29 3.91 16.97) = 99.998% kept HE22 GLN 30 - QG1 VAL 42 8.88 +/- 0.38 0.109% * 0.8790% (0.53 0.02 0.02) = 0.001% HD22 ASN 69 - QG1 VAL 42 10.40 +/- 0.87 0.046% * 1.0111% (0.61 0.02 0.02) = 0.000% HE22 GLN 30 - QB ALA 47 14.50 +/- 1.07 0.006% * 1.1477% (0.69 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 42 16.00 +/- 0.31 0.003% * 0.3736% (0.22 0.02 0.02) = 0.000% HD22 ASN 69 - QB ALA 47 23.26 +/- 0.74 0.000% * 1.3202% (0.79 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.397, support = 2.32, residual support = 9.72: O HN ALA 47 - QB ALA 47 2.48 +/- 0.05 95.700% * 62.6324% (0.39 2.36 9.93) = 97.530% kept QD PHE 95 - QG1 VAL 42 4.29 +/- 0.36 4.247% * 35.7183% (0.70 0.75 1.49) = 2.469% kept QD PHE 95 - QB ALA 47 9.01 +/- 0.45 0.045% * 1.2436% (0.91 0.02 0.02) = 0.001% HN ALA 47 - QG1 VAL 42 11.91 +/- 0.32 0.008% * 0.4058% (0.30 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.611, support = 3.71, residual support = 31.5: HB VAL 42 - QG1 VAL 43 5.11 +/- 0.14 10.295% * 65.5104% (0.62 1.00 4.59 38.34) = 76.151% kept T HB3 LEU 73 - QG1 VAL 43 3.93 +/- 0.67 47.245% * 3.1737% (0.69 10.00 0.02 8.33) = 16.930% kept HB3 ASP- 44 - QG1 VAL 43 6.84 +/- 0.28 1.784% * 28.2549% (0.34 1.00 3.63 15.36) = 5.693% kept HG LEU 98 - QG1 VAL 43 4.03 +/- 0.55 38.327% * 0.2687% (0.58 1.00 0.02 0.12) = 1.163% kept QB ALA 84 - QG1 VAL 43 8.18 +/- 0.29 0.616% * 0.3174% (0.69 1.00 0.02 0.02) = 0.022% HG3 LYS+ 106 - QG1 VAL 43 8.76 +/- 0.50 0.349% * 0.3928% (0.85 1.00 0.02 0.02) = 0.015% HG3 LYS+ 33 - QG1 VAL 43 9.51 +/- 0.70 0.303% * 0.2519% (0.54 1.00 0.02 0.02) = 0.009% HB3 LEU 80 - QG1 VAL 43 8.68 +/- 0.64 0.497% * 0.0822% (0.18 1.00 0.02 0.02) = 0.005% HB2 LEU 63 - QG1 VAL 43 9.41 +/- 0.61 0.306% * 0.1155% (0.25 1.00 0.02 0.02) = 0.004% HG3 LYS+ 102 - QG1 VAL 43 10.90 +/- 0.84 0.104% * 0.3325% (0.72 1.00 0.02 0.02) = 0.004% HB3 PRO 93 - QG1 VAL 43 11.10 +/- 0.45 0.096% * 0.3325% (0.72 1.00 0.02 0.02) = 0.004% HG3 LYS+ 65 - QG1 VAL 43 13.85 +/- 0.70 0.026% * 0.2853% (0.62 1.00 0.02 0.02) = 0.001% QB ALA 124 - QG1 VAL 43 14.31 +/- 0.96 0.022% * 0.2185% (0.47 1.00 0.02 0.02) = 0.001% QB ALA 12 - QG1 VAL 43 14.91 +/- 1.83 0.025% * 0.1036% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QG1 VAL 43 17.56 +/- 0.29 0.006% * 0.3602% (0.78 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 6 structures by 0.28 A, kept. Peak 2594 (6.33, 0.76, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.286, support = 1.73, residual support = 8.49: T HH2 TRP 27 - QG1 VAL 43 1.77 +/- 0.05 76.603% * 48.8330% (0.31 10.00 1.40 8.49) = 75.755% kept T HZ3 TRP 27 - QG1 VAL 43 2.32 +/- 0.46 23.397% * 51.1670% (0.22 10.00 2.79 8.49) = 24.245% kept Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 2595 (9.17, 0.76, 21.16 ppm): 1 chemical-shift based assignment, quality = 0.804, support = 5.11, residual support = 59.8: HN VAL 43 - QG1 VAL 43 2.22 +/- 0.22 100.000% *100.0000% (0.80 5.11 59.78) = 100.000% kept Distance limit 3.14 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 = 15.4: HN ASP- 44 - QG2 VAL 43 2.75 +/- 0.21 93.592% * 97.7026% (0.39 3.71 15.36) = 99.981% kept HN ASN 28 - QD2 LEU 31 4.82 +/- 0.63 5.599% * 0.2467% (0.18 0.02 18.22) = 0.015% HN ASN 28 - QG2 VAL 43 7.41 +/- 0.40 0.273% * 0.8599% (0.63 0.02 0.02) = 0.003% HN ASP- 44 - QD2 LEU 31 7.12 +/- 0.38 0.368% * 0.1513% (0.11 0.02 0.02) = 0.001% HN GLU- 25 - QG2 VAL 43 10.04 +/- 0.41 0.042% * 0.4901% (0.36 0.02 0.02) = 0.000% HN GLU- 25 - QD2 LEU 31 8.69 +/- 0.61 0.112% * 0.1406% (0.10 0.02 0.02) = 0.000% HN ASN 69 - QG2 VAL 43 13.73 +/- 0.29 0.006% * 0.3177% (0.23 0.02 0.02) = 0.000% HN ASN 69 - QD2 LEU 31 13.34 +/- 0.62 0.008% * 0.0912% (0.07 0.02 0.02) = 0.000% Distance limit 3.28 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 = 4.22, residual support = 59.8: O HN VAL 43 - HB VAL 43 2.67 +/- 0.12 100.000% *100.0000% (0.87 4.22 59.78) = 100.000% kept Distance limit 3.36 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 3.58 +/- 0.15 100.000% *100.0000% (0.51 1.50 16.41) = 100.000% kept Distance limit 3.62 A violated in 0 structures by 0.04 A, kept. Peak 2599 (6.87, 1.34, 38.87 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 13.3: T QD PHE 45 - HB3 ASP- 44 4.54 +/- 0.10 100.000% *100.0000% (0.80 10.00 0.02 13.34) = 100.000% kept Distance limit 3.71 A violated in 20 structures by 0.84 A, eliminated. Peak unassigned. Peak 2600 (8.78, 1.34, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.36, residual support = 35.0: O HN ASP- 44 - HB3 ASP- 44 3.42 +/- 0.38 99.975% * 99.1496% (0.98 3.36 35.04) = 100.000% kept HN ASN 28 - HB3 ASP- 44 14.65 +/- 0.82 0.017% * 0.2697% (0.45 0.02 0.02) = 0.000% HN GLU- 25 - HB3 ASP- 44 16.90 +/- 1.04 0.007% * 0.5806% (0.97 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.18 A, kept. Peak 2601 (4.92, 2.27, 38.87 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 2.0, residual support = 5.98: HA LYS+ 74 - HB2 ASP- 44 3.34 +/- 0.36 99.948% * 92.0164% (0.92 1.00 2.00 5.98) = 99.996% kept T HA MET 92 - HB2 ASP- 44 12.20 +/- 0.62 0.052% * 7.9836% (0.80 10.00 0.02 0.02) = 0.004% Distance limit 3.84 A violated in 0 structures by 0.01 A, kept. Peak 2602 (8.78, 2.27, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.03, residual support = 35.0: O HN ASP- 44 - HB2 ASP- 44 2.62 +/- 0.17 99.994% * 99.0570% (0.98 3.03 35.04) = 100.000% kept HN ASN 28 - HB2 ASP- 44 13.96 +/- 0.45 0.005% * 0.2991% (0.45 0.02 0.02) = 0.000% HN GLU- 25 - HB2 ASP- 44 16.41 +/- 0.43 0.002% * 0.6439% (0.97 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.493, support = 3.91, residual support = 24.4: O HN ASP- 44 - HA ASP- 44 2.92 +/- 0.00 19.446% * 80.5263% (0.80 3.78 35.04) = 50.779% kept O HN PHE 45 - HA ASP- 44 2.30 +/- 0.01 80.535% * 18.8471% (0.18 4.04 13.34) = 49.221% kept HN ALA 110 - HA ASP- 44 9.34 +/- 0.33 0.018% * 0.1817% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HA ASP- 44 16.33 +/- 0.40 0.001% * 0.4449% (0.84 0.02 0.02) = 0.000% Distance limit 2.84 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 = 4.67: HA PHE 95 - HA ASP- 44 2.63 +/- 0.28 100.000% *100.0000% (0.87 2.00 4.67) = 100.000% kept Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2605 (3.96, 3.05, 39.30 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 2.96, residual support = 27.1: T HB THR 94 - HB2 PHE 45 2.80 +/- 0.29 99.757% * 98.9931% (0.65 10.00 2.96 27.14) = 100.000% kept QB SER 85 - HB2 PHE 45 10.09 +/- 0.41 0.055% * 0.1477% (0.97 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 PHE 45 10.75 +/- 0.28 0.038% * 0.1169% (0.76 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 PHE 45 9.97 +/- 0.18 0.056% * 0.0522% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 PHE 45 9.71 +/- 0.49 0.076% * 0.0268% (0.18 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 45 13.46 +/- 0.16 0.009% * 0.0745% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PHE 45 18.54 +/- 0.33 0.001% * 0.1413% (0.92 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 PHE 45 19.46 +/- 0.35 0.001% * 0.1448% (0.95 1.00 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 45 15.56 +/- 0.34 0.004% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PHE 45 20.55 +/- 0.62 0.001% * 0.1477% (0.97 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 45 19.81 +/- 0.41 0.001% * 0.0866% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB2 PHE 45 19.54 +/- 0.44 0.001% * 0.0303% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2606 (1.28, 3.05, 39.30 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 1.83, residual support = 8.62: QG2 THR 77 - HB2 PHE 45 3.34 +/- 0.29 96.592% * 94.3283% (0.45 1.84 8.62) = 99.965% kept QG2 ILE 56 - HB2 PHE 45 6.15 +/- 0.32 2.877% * 1.0280% (0.45 0.02 0.02) = 0.032% QB ALA 88 - HB2 PHE 45 8.37 +/- 0.40 0.473% * 0.3538% (0.15 0.02 0.02) = 0.002% QG2 THR 23 - HB2 PHE 45 12.96 +/- 0.37 0.031% * 2.1691% (0.95 0.02 0.02) = 0.001% QB ALA 34 - HB2 PHE 45 13.49 +/- 0.33 0.025% * 1.4833% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB2 PHE 45 23.51 +/- 0.91 0.001% * 0.6375% (0.28 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.02 A, kept. Peak 2607 (0.63, 3.05, 39.30 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 0.75, residual support = 9.12: T QG2 ILE 89 - HB2 PHE 45 2.32 +/- 0.36 99.950% * 99.8023% (1.00 10.00 0.75 9.12) = 100.000% kept QG1 VAL 83 - HB2 PHE 45 9.07 +/- 0.30 0.047% * 0.1510% (0.57 1.00 0.02 2.34) = 0.000% QD1 LEU 104 - HB2 PHE 45 15.24 +/- 0.69 0.002% * 0.0467% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2608 (1.31, 2.42, 39.30 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 2.25, residual support = 8.62: QG2 THR 77 - HB3 PHE 45 2.21 +/- 0.25 99.802% * 96.7442% (0.87 2.25 8.62) = 99.999% kept HB3 LEU 80 - HB3 PHE 45 7.06 +/- 1.15 0.164% * 0.1962% (0.20 0.02 0.02) = 0.000% QB ALA 88 - HB3 PHE 45 8.86 +/- 0.40 0.032% * 0.9826% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 PHE 45 15.13 +/- 0.57 0.001% * 0.3721% (0.38 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 PHE 45 15.31 +/- 0.48 0.001% * 0.3060% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 PHE 45 20.72 +/- 0.46 0.000% * 0.6413% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 PHE 45 23.69 +/- 0.60 0.000% * 0.7576% (0.76 0.02 0.02) = 0.000% Distance limit 3.32 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 = 9.12: T QG2 ILE 89 - HB3 PHE 45 2.45 +/- 0.44 100.000% *100.0000% (0.69 10.00 0.75 9.12) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 2610 (6.84, 3.05, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.92, residual support = 77.3: O QD PHE 45 - HB2 PHE 45 2.67 +/- 0.02 99.995% * 98.4758% (0.65 3.92 77.27) = 100.000% kept HD2 HIS 122 - HB2 PHE 45 14.88 +/- 0.34 0.003% * 0.6967% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB2 PHE 45 20.01 +/- 0.56 0.001% * 0.6738% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 PHE 45 20.05 +/- 1.54 0.001% * 0.1537% (0.20 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2611 (8.75, 3.05, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.68, residual support = 77.3: O HN PHE 45 - HB2 PHE 45 2.42 +/- 0.04 99.601% * 98.9657% (0.73 3.68 77.27) = 99.999% kept HN ASP- 44 - HB2 PHE 45 6.24 +/- 0.11 0.340% * 0.1650% (0.22 0.02 13.34) = 0.001% HN ALA 110 - HB2 PHE 45 8.43 +/- 0.35 0.058% * 0.6843% (0.92 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PHE 45 15.51 +/- 0.37 0.001% * 0.1849% (0.25 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2612 (6.84, 2.42, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 4.62, residual support = 77.3: O QD PHE 45 - HB3 PHE 45 2.28 +/- 0.00 99.999% * 98.7043% (0.65 4.62 77.27) = 100.000% kept HD2 HIS 122 - HB3 PHE 45 16.41 +/- 0.34 0.001% * 0.5922% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB3 PHE 45 21.55 +/- 0.54 0.000% * 0.5728% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 PHE 45 19.94 +/- 1.68 0.000% * 0.1307% (0.20 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2613 (8.75, 2.42, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.0, residual support = 77.3: O HN PHE 45 - HB3 PHE 45 3.61 +/- 0.03 97.377% * 99.0497% (0.73 4.00 77.27) = 99.995% kept HN ASP- 44 - HB3 PHE 45 6.72 +/- 0.05 2.349% * 0.1517% (0.22 0.02 13.34) = 0.004% HN ALA 110 - HB3 PHE 45 9.82 +/- 0.39 0.248% * 0.6288% (0.92 0.02 0.02) = 0.002% HN GLU- 25 - HB3 PHE 45 14.27 +/- 0.38 0.026% * 0.1699% (0.25 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2614 (5.04, 0.75, 18.88 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 1.23, residual support = 3.96: HA ASP- 76 - QG2 THR 46 2.37 +/- 0.31 100.000% *100.0000% (0.41 1.23 3.96) = 100.000% kept Distance limit 3.24 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 2.21 +/- 0.21 99.826% * 97.6986% (0.76 3.39 34.52) = 99.999% kept HN LYS+ 74 - QG2 THR 46 6.82 +/- 0.39 0.134% * 0.7550% (1.00 0.02 0.02) = 0.001% HN MET 92 - QG2 THR 46 8.56 +/- 0.41 0.038% * 0.4274% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 46 14.00 +/- 0.56 0.002% * 0.4884% (0.65 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 46 23.92 +/- 2.99 0.000% * 0.6306% (0.84 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 2616 (7.03, 0.75, 18.88 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 3.2, residual support = 12.7: HN ALA 47 - QG2 THR 46 3.11 +/- 0.40 98.462% * 97.9518% (0.25 3.20 12.68) = 99.967% kept QD PHE 95 - QG2 THR 46 7.35 +/- 0.61 1.538% * 2.0482% (0.84 0.02 0.02) = 0.033% Distance limit 3.77 A violated in 0 structures by 0.02 A, kept. Peak 2617 (2.82, 0.75, 18.88 ppm): 5 chemical-shift based assignments, quality = 0.301, support = 0.797, residual support = 0.564: QB CYS 50 - QG2 THR 46 3.61 +/- 0.60 37.100% * 75.2128% (0.31 0.99 0.74) = 75.466% kept QE LYS+ 74 - QG2 THR 46 3.21 +/- 0.78 62.788% * 14.4401% (0.28 0.21 0.02) = 24.520% kept HB2 PHE 72 - QG2 THR 46 9.83 +/- 0.72 0.090% * 4.9261% (1.00 0.02 0.02) = 0.012% HA ALA 64 - QG2 THR 46 12.56 +/- 0.65 0.020% * 2.0297% (0.41 0.02 0.02) = 0.001% HB3 ASN 69 - QG2 THR 46 19.64 +/- 0.63 0.001% * 3.3913% (0.69 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.01 A, kept. Peak 2619 (9.46, 3.99, 61.71 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 2.61, residual support = 9.77: O HN SER 48 - HA SER 48 2.69 +/- 0.02 99.996% * 99.4917% (0.49 2.61 9.77) = 100.000% kept HN SER 48 - HB2 SER 82 14.94 +/- 0.63 0.004% * 0.3348% (0.21 0.02 0.02) = 0.000% HN SER 48 - HA VAL 70 25.51 +/- 0.37 0.000% * 0.1735% (0.11 0.02 0.02) = 0.000% Distance limit 3.57 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 2.23 +/- 0.09 99.997% * 99.6158% (0.95 2.61 9.77) = 100.000% kept HN SER 48 - QB SER 85 13.28 +/- 0.65 0.002% * 0.1859% (0.23 0.02 0.02) = 0.000% HN SER 48 - QB SER 117 22.08 +/- 0.37 0.000% * 0.1983% (0.25 0.02 0.02) = 0.000% Distance limit 3.64 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 = 0.891, support = 3.99, residual support = 68.3: O HN TRP 49 - HB2 TRP 49 3.57 +/- 0.01 66.302% * 86.8314% (0.95 4.02 73.02) = 93.103% kept HN CYS 50 - HB2 TRP 49 4.00 +/- 0.06 33.697% * 12.6569% (0.15 3.59 3.93) = 6.897% kept HE22 GLN 30 - HB2 TRP 49 22.41 +/- 1.32 0.001% * 0.4214% (0.92 0.02 0.02) = 0.000% HD22 ASN 69 - HB2 TRP 49 31.93 +/- 1.23 0.000% * 0.0903% (0.20 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2622 (7.36, 3.69, 29.61 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 3.75, residual support = 73.0: O HD1 TRP 49 - HB2 TRP 49 3.91 +/- 0.01 99.985% * 98.3786% (0.80 3.75 73.02) = 100.000% kept HD2 HIS 22 - HB2 TRP 49 19.61 +/- 1.86 0.008% * 0.6056% (0.92 0.02 0.02) = 0.000% HN THR 23 - HB2 TRP 49 20.01 +/- 0.73 0.006% * 0.1012% (0.15 0.02 0.02) = 0.000% HN LEU 67 - HB2 TRP 49 25.73 +/- 0.42 0.001% * 0.2941% (0.45 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 TRP 49 32.73 +/- 1.14 0.000% * 0.6205% (0.95 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.54 A, kept. Peak 2623 (6.63, 3.15, 29.61 ppm): 4 chemical-shift based assignments, quality = 0.79, support = 4.02, residual support = 73.0: O HN TRP 49 - HB3 TRP 49 2.51 +/- 0.03 93.854% * 99.3341% (0.79 4.02 73.02) = 99.995% kept HN CYS 50 - HB3 TRP 49 3.95 +/- 0.06 6.146% * 0.0806% (0.13 0.02 3.93) = 0.005% HE22 GLN 30 - HB3 TRP 49 21.88 +/- 1.36 0.000% * 0.4820% (0.77 0.02 0.02) = 0.000% HD22 ASN 69 - HB3 TRP 49 32.22 +/- 1.11 0.000% * 0.1033% (0.17 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2624 (7.36, 3.15, 29.61 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 3.75, residual support = 73.0: O HD1 TRP 49 - HB3 TRP 49 3.19 +/- 0.06 99.994% * 98.3788% (0.67 3.75 73.02) = 100.000% kept HD2 HIS 22 - HB3 TRP 49 18.89 +/- 1.91 0.003% * 0.6055% (0.77 0.02 0.02) = 0.000% HN THR 23 - HB3 TRP 49 19.03 +/- 0.74 0.002% * 0.1012% (0.13 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 49 26.26 +/- 0.40 0.000% * 0.2941% (0.37 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 TRP 49 32.07 +/- 1.13 0.000% * 0.6205% (0.79 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.718, support = 0.0198, residual support = 3.45: HB2 PRO 52 - HB3 TRP 49 9.63 +/- 0.09 98.623% * 45.9163% (0.72 0.02 3.48) = 99.159% kept HB2 ASP- 62 - HB3 TRP 49 21.92 +/- 0.49 0.720% * 45.9163% (0.72 0.02 0.02) = 0.724% HG2 MET 96 - HB3 TRP 49 22.24 +/- 0.51 0.657% * 8.1674% (0.13 0.02 0.02) = 0.118% Distance limit 3.74 A violated in 20 structures by 5.89 A, eliminated. Peak unassigned. Peak 2626 (2.40, 3.15, 29.61 ppm): 6 chemical-shift based assignments, quality = 0.47, support = 0.0199, residual support = 0.0199: HB3 PHE 45 - HB3 TRP 49 12.48 +/- 0.15 50.739% * 16.1708% (0.47 0.02 0.02) = 51.934% kept QG GLU- 79 - HB3 TRP 49 13.52 +/- 0.96 32.935% * 13.9029% (0.41 0.02 0.02) = 28.983% kept QE LYS+ 112 - HB3 TRP 49 16.17 +/- 1.23 11.848% * 16.1708% (0.47 0.02 0.02) = 12.127% kept HB VAL 107 - HB3 TRP 49 19.38 +/- 0.48 3.658% * 27.0190% (0.79 0.02 0.02) = 6.255% kept QG GLN 32 - HB3 TRP 49 27.90 +/- 1.14 0.415% * 22.8711% (0.67 0.02 0.02) = 0.601% HG2 GLU- 29 - HB3 TRP 49 27.94 +/- 0.70 0.405% * 3.8655% (0.11 0.02 0.02) = 0.099% Distance limit 3.80 A violated in 20 structures by 7.34 A, eliminated. Peak unassigned. Peak 2627 (0.38, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 4.18, residual support = 10.6: QB ALA 47 - QB CYS 50 3.77 +/- 0.08 99.653% * 98.9778% (0.65 4.18 10.57) = 99.999% kept QB ALA 64 - QB CYS 50 11.48 +/- 0.57 0.133% * 0.4738% (0.65 0.02 0.02) = 0.001% QG1 VAL 42 - QB CYS 50 11.51 +/- 0.46 0.127% * 0.3853% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 112 - QB CYS 50 12.52 +/- 1.16 0.088% * 0.1631% (0.22 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.32 A, kept. Peak 2628 (3.83, 2.80, 44.93 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 1.5, residual support = 8.2: T HB2 CYS 53 - QB CYS 50 2.41 +/- 0.57 98.872% * 99.5977% (1.00 10.00 1.50 8.20) = 99.999% kept HD3 PRO 52 - QB CYS 50 5.82 +/- 0.22 0.922% * 0.0966% (0.73 1.00 0.02 0.02) = 0.001% HD2 PRO 58 - QB CYS 50 8.05 +/- 0.67 0.202% * 0.0648% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 83 - QB CYS 50 16.31 +/- 0.70 0.002% * 0.0547% (0.41 1.00 0.02 0.02) = 0.000% HA GLN 30 - QB CYS 50 19.46 +/- 0.72 0.001% * 0.1066% (0.80 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QB CYS 50 17.48 +/- 0.68 0.001% * 0.0296% (0.22 1.00 0.02 0.02) = 0.000% HA GLU- 100 - QB CYS 50 24.74 +/- 0.57 0.000% * 0.0500% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2629 (6.61, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.786, support = 1.33, residual support = 6.93: O HN CYS 50 - QB CYS 50 2.86 +/- 0.03 94.051% * 38.0667% (0.80 1.22 7.23) = 90.744% kept HN TRP 49 - QB CYS 50 4.53 +/- 0.07 5.940% * 61.4735% (0.65 2.44 3.93) = 9.256% kept HN VAL 83 - QB CYS 50 15.28 +/- 0.67 0.004% * 0.2656% (0.34 0.02 0.02) = 0.000% HE22 GLN 30 - QB CYS 50 15.15 +/- 1.17 0.005% * 0.1942% (0.25 0.02 0.02) = 0.000% Distance limit 3.20 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 = 9.67: O T HA2 GLY 51 - HA1 GLY 51 1.75 +/- 0.00 99.991% * 97.0144% (0.87 10.00 2.81 9.67) = 100.000% kept T QB SER 48 - HA1 GLY 51 8.48 +/- 0.26 0.008% * 1.1159% (1.00 10.00 0.02 0.02) = 0.000% T QB SER 85 - HA1 GLY 51 18.47 +/- 0.55 0.000% * 0.7235% (0.65 10.00 0.02 0.02) = 0.000% HB THR 94 - HA1 GLY 51 13.84 +/- 0.35 0.000% * 0.1079% (0.97 1.00 0.02 0.02) = 0.000% T QB SER 117 - HA1 GLY 51 19.10 +/- 0.45 0.000% * 0.6784% (0.61 10.00 0.02 0.02) = 0.000% HA PHE 60 - HA1 GLY 51 16.88 +/- 0.43 0.000% * 0.0151% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA1 GLY 51 24.47 +/- 0.56 0.000% * 0.1058% (0.95 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA1 GLY 51 22.95 +/- 0.59 0.000% * 0.0633% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA1 GLY 51 26.65 +/- 0.54 0.000% * 0.1032% (0.92 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA1 GLY 51 26.53 +/- 0.91 0.000% * 0.0724% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 2631 (3.34, 2.63, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.981, support = 1.39, residual support = 9.94: HD3 PRO 93 - HB2 PRO 52 2.94 +/- 0.30 91.254% * 14.4557% (0.98 0.75 1.21) = 81.793% kept HB3 CYS 53 - HB2 PRO 52 5.34 +/- 0.58 3.493% * 83.5153% (0.99 4.29 49.48) = 18.089% kept QB PHE 55 - HB2 PRO 52 5.31 +/- 0.84 4.962% * 0.3630% (0.92 0.02 0.02) = 0.112% HD2 ARG+ 54 - HB2 PRO 52 8.72 +/- 0.86 0.177% * 0.3795% (0.97 0.02 0.02) = 0.004% HB2 PHE 59 - HB2 PRO 52 9.95 +/- 1.25 0.088% * 0.2701% (0.69 0.02 0.02) = 0.001% HB2 PHE 59 - HG2 MET 96 13.44 +/- 0.70 0.011% * 0.0794% (0.20 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 MET 96 15.09 +/- 0.54 0.006% * 0.1132% (0.29 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 MET 96 15.91 +/- 0.76 0.004% * 0.1145% (0.29 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 96 17.11 +/- 1.20 0.003% * 0.1066% (0.27 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 MET 96 18.33 +/- 1.12 0.002% * 0.1115% (0.28 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 PRO 52 23.90 +/- 0.98 0.000% * 0.3795% (0.97 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 MET 96 22.59 +/- 0.71 0.000% * 0.1115% (0.28 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.407, support = 0.836, residual support = 2.31: T HD3 PRO 93 - HB3 PRO 52 4.06 +/- 0.25 78.230% * 70.3719% (0.41 10.00 0.75 1.21) = 97.626% kept HB3 CYS 53 - HB3 PRO 52 6.58 +/- 0.58 4.992% * 25.8414% (0.25 1.00 4.54 49.48) = 2.288% kept QB PHE 55 - HB3 PRO 52 5.63 +/- 0.76 15.173% * 0.2402% (0.53 1.00 0.02 0.02) = 0.065% T HD2 ARG+ 54 - HB3 PRO 52 8.67 +/- 1.12 1.287% * 0.9033% (0.20 10.00 0.02 0.02) = 0.021% HB2 PHE 59 - HB3 PRO 52 11.44 +/- 1.18 0.182% * 0.3655% (0.80 1.00 0.02 0.02) = 0.001% T HD3 PRO 68 - HB3 PRO 52 25.43 +/- 0.93 0.001% * 2.0465% (0.45 10.00 0.02 0.02) = 0.000% HD3 PRO 93 - QB LYS+ 81 13.41 +/- 0.84 0.067% * 0.0215% (0.05 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - QB LYS+ 81 14.34 +/- 0.82 0.043% * 0.0131% (0.03 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - QB LYS+ 81 20.42 +/- 1.01 0.005% * 0.1036% (0.02 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - QB LYS+ 81 19.37 +/- 0.96 0.007% * 0.0419% (0.09 1.00 0.02 0.02) = 0.000% QB PHE 55 - QB LYS+ 81 18.22 +/- 1.11 0.010% * 0.0275% (0.06 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - QB LYS+ 81 27.27 +/- 0.47 0.001% * 0.0235% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 1 structures by 0.35 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 2.57 +/- 0.49 99.670% * 2.7932% (0.28 0.02 0.02) = 99.611% kept HB3 LEU 115 - HB2 PRO 52 9.85 +/- 0.86 0.039% * 8.3913% (0.84 0.02 0.02) = 0.118% HG LEU 73 - HG2 MET 96 9.60 +/- 0.95 0.070% * 2.8481% (0.28 0.02 0.02) = 0.071% HG LEU 40 - HG2 MET 96 9.77 +/- 0.66 0.056% * 2.4650% (0.25 0.02 0.02) = 0.050% HG LEU 115 - HB2 PRO 52 10.59 +/- 1.23 0.032% * 2.7932% (0.28 0.02 0.02) = 0.032% QB ALA 61 - HB2 PRO 52 11.72 +/- 0.77 0.018% * 4.8900% (0.49 0.02 0.02) = 0.031% HG2 LYS+ 102 - HG2 MET 96 10.92 +/- 0.92 0.028% * 2.9446% (0.29 0.02 0.02) = 0.029% HB3 LEU 115 - HG2 MET 96 12.78 +/- 0.89 0.022% * 2.4650% (0.25 0.02 0.02) = 0.019% QB ALA 110 - HG2 MET 96 13.00 +/- 0.63 0.013% * 0.8205% (0.08 0.02 0.02) = 0.004% QG LYS+ 66 - HB2 PRO 52 17.96 +/- 1.10 0.001% * 8.3913% (0.84 0.02 0.02) = 0.004% QB ALA 61 - HG2 MET 96 14.46 +/- 0.35 0.007% * 1.4365% (0.14 0.02 0.02) = 0.004% HB3 LEU 67 - HG2 MET 96 14.74 +/- 0.52 0.005% * 1.9091% (0.19 0.02 0.02) = 0.003% HG LEU 80 - HG2 MET 96 13.45 +/- 1.42 0.010% * 0.9109% (0.09 0.02 0.02) = 0.003% HG LEU 67 - HG2 MET 96 15.90 +/- 1.08 0.004% * 2.1430% (0.21 0.02 0.02) = 0.003% HG LEU 73 - HB2 PRO 52 19.84 +/- 0.57 0.001% * 9.6953% (0.97 0.02 0.02) = 0.003% QG LYS+ 66 - HG2 MET 96 16.59 +/- 0.64 0.003% * 2.4650% (0.25 0.02 0.02) = 0.002% QB ALA 120 - HB2 PRO 52 16.36 +/- 0.68 0.002% * 2.7932% (0.28 0.02 0.02) = 0.002% HG LEU 115 - HG2 MET 96 15.33 +/- 1.07 0.007% * 0.8205% (0.08 0.02 0.02) = 0.002% QB ALA 120 - HG2 MET 96 14.43 +/- 0.58 0.006% * 0.8205% (0.08 0.02 0.02) = 0.002% HG LEU 80 - HB2 PRO 52 18.31 +/- 1.18 0.002% * 3.1007% (0.31 0.02 0.02) = 0.002% HG LEU 40 - HB2 PRO 52 22.08 +/- 0.88 0.000% * 8.3913% (0.84 0.02 0.02) = 0.001% HG LEU 67 - HB2 PRO 52 22.10 +/- 0.91 0.000% * 7.2951% (0.73 0.02 0.02) = 0.001% HB3 LEU 67 - HB2 PRO 52 22.08 +/- 1.05 0.000% * 6.4990% (0.65 0.02 0.02) = 0.001% HG12 ILE 19 - HG2 MET 96 15.75 +/- 0.95 0.003% * 0.6570% (0.07 0.02 0.02) = 0.001% HG2 LYS+ 102 - HB2 PRO 52 27.24 +/- 1.12 0.000% * 10.0239% (1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 PRO 52 22.38 +/- 0.61 0.000% * 2.2366% (0.22 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 1 structures by 0.07 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 = 0.639, support = 0.0196, residual support = 1.0: HB3 PRO 93 - HD2 PRO 52 6.79 +/- 0.55 87.328% * 5.3763% (0.65 1.00 0.02 1.21) = 82.423% kept HB3 ASP- 44 - HD2 PRO 52 11.64 +/- 0.71 3.604% * 8.1462% (0.98 1.00 0.02 0.02) = 5.154% kept QB ALA 84 - HD2 PRO 52 11.26 +/- 0.40 4.502% * 5.7087% (0.69 1.00 0.02 0.02) = 4.512% kept T QB ALA 88 - HD2 PRO 52 13.84 +/- 0.68 1.463% * 14.5547% (0.18 10.00 0.02 0.02) = 3.737% kept HG2 LYS+ 111 - HD2 PRO 52 13.27 +/- 0.71 1.706% * 6.9417% (0.84 1.00 0.02 0.02) = 2.079% kept HB3 LEU 80 - HD2 PRO 52 15.95 +/- 1.13 0.604% * 8.1462% (0.98 1.00 0.02 0.02) = 0.863% HB2 LEU 63 - HD2 PRO 52 16.75 +/- 0.60 0.413% * 8.3107% (1.00 1.00 0.02 0.02) = 0.602% T HG3 LYS+ 106 - HD2 PRO 52 19.40 +/- 0.43 0.169% * 12.8231% (0.15 10.00 0.02 0.02) = 0.380% HG LEU 98 - HD2 PRO 52 20.99 +/- 0.41 0.105% * 6.6547% (0.80 1.00 0.02 0.02) = 0.123% QB ALA 124 - HD2 PRO 52 24.42 +/- 0.98 0.044% * 7.4533% (0.90 1.00 0.02 0.02) = 0.057% HB2 LEU 31 - HD2 PRO 52 24.99 +/- 0.55 0.037% * 7.4533% (0.90 1.00 0.02 0.02) = 0.048% HG2 LYS+ 99 - HD2 PRO 52 27.95 +/- 0.58 0.019% * 4.7052% (0.57 1.00 0.02 0.02) = 0.016% HG2 LYS+ 38 - HD2 PRO 52 32.48 +/- 0.58 0.008% * 3.7260% (0.45 1.00 0.02 0.02) = 0.005% Distance limit 3.51 A violated in 20 structures by 3.14 A, eliminated. Peak unassigned. Peak 2635 (3.99, 3.84, 51.93 ppm): 13 chemical-shift based assignments, quality = 0.801, support = 7.77, residual support = 211.3: O T HD2 PRO 52 - HD3 PRO 52 1.75 +/- 0.00 99.995% * 97.1447% (0.80 10.00 7.77 211.30) = 100.000% kept T HA SER 48 - HD3 PRO 52 9.20 +/- 0.10 0.005% * 1.2025% (0.99 10.00 0.02 0.02) = 0.000% T HB2 SER 82 - HD3 PRO 52 21.05 +/- 0.70 0.000% * 0.8810% (0.73 10.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 PRO 52 17.14 +/- 0.75 0.000% * 0.1171% (0.97 1.00 0.02 0.02) = 0.000% HA VAL 18 - HD3 PRO 52 20.04 +/- 0.76 0.000% * 0.0785% (0.65 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 PRO 52 16.72 +/- 0.58 0.000% * 0.0212% (0.18 1.00 0.02 0.02) = 0.000% HA GLN 116 - HD3 PRO 52 18.16 +/- 0.57 0.000% * 0.0240% (0.20 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HD3 PRO 52 26.75 +/- 0.50 0.000% * 0.2401% (0.20 10.00 0.02 0.02) = 0.000% HA LYS+ 65 - HD3 PRO 52 22.91 +/- 0.65 0.000% * 0.0270% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 32 - HD3 PRO 52 30.53 +/- 0.58 0.000% * 0.1148% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HD3 PRO 52 28.53 +/- 0.57 0.000% * 0.0736% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 PRO 52 26.43 +/- 0.82 0.000% * 0.0212% (0.18 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HD3 PRO 52 31.40 +/- 0.55 0.000% * 0.0544% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2636 (3.85, 3.98, 51.93 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 7.77, residual support = 211.3: O T HD3 PRO 52 - HD2 PRO 52 1.75 +/- 0.00 99.395% * 98.5557% (0.87 10.00 7.77 211.30) = 100.000% kept HB2 CYS 53 - HD2 PRO 52 4.31 +/- 0.49 0.604% * 0.0426% (0.38 1.00 0.02 49.48) = 0.000% HA ILE 89 - HD2 PRO 52 12.20 +/- 0.59 0.001% * 0.0509% (0.45 1.00 0.02 0.02) = 0.000% T HB3 SER 82 - HD2 PRO 52 20.40 +/- 0.54 0.000% * 1.0488% (0.92 10.00 0.02 0.02) = 0.000% HB THR 118 - HD2 PRO 52 17.36 +/- 0.50 0.000% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 30 - HD2 PRO 52 24.96 +/- 0.61 0.000% * 0.0910% (0.80 1.00 0.02 0.02) = 0.000% QB SER 13 - HD2 PRO 52 27.33 +/- 2.50 0.000% * 0.0735% (0.65 1.00 0.02 0.02) = 0.000% HB THR 39 - HD2 PRO 52 27.71 +/- 0.59 0.000% * 0.0689% (0.61 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HD2 PRO 52 29.48 +/- 0.70 0.000% * 0.0509% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.46 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 2.36 +/- 0.08 99.970% * 86.5242% (0.76 1.00 3.95 16.18) = 100.000% kept HB THR 77 - HD3 PRO 52 10.56 +/- 0.36 0.013% * 0.5143% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 57 - HD3 PRO 52 10.75 +/- 0.60 0.012% * 0.2571% (0.45 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HD3 PRO 52 13.96 +/- 0.38 0.002% * 0.4790% (0.84 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HD3 PRO 52 23.99 +/- 0.33 0.000% * 5.5343% (0.97 10.00 0.02 0.02) = 0.000% HA GLU- 79 - HD3 PRO 52 16.55 +/- 0.67 0.001% * 0.5294% (0.92 1.00 0.02 0.02) = 0.000% HA SER 85 - HD3 PRO 52 17.33 +/- 0.56 0.001% * 0.5143% (0.90 1.00 0.02 0.02) = 0.000% T HA THR 39 - HD3 PRO 52 30.44 +/- 0.47 0.000% * 4.9743% (0.87 10.00 0.02 0.02) = 0.000% HA ASP- 86 - HD3 PRO 52 21.31 +/- 0.38 0.000% * 0.1004% (0.18 1.00 0.02 0.02) = 0.000% HA MET 11 - HD3 PRO 52 36.81 +/- 3.54 0.000% * 0.4592% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 12 - HD3 PRO 52 34.73 +/- 2.54 0.000% * 0.1135% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2638 (4.29, 3.98, 51.93 ppm): 12 chemical-shift based assignments, quality = 0.341, support = 5.55, residual support = 16.2: O HA1 GLY 51 - HD2 PRO 52 3.19 +/- 0.09 99.812% * 76.9827% (0.34 1.00 5.55 16.18) = 99.998% kept HB THR 77 - HD2 PRO 52 9.56 +/- 0.38 0.140% * 0.7856% (0.97 1.00 0.02 0.02) = 0.001% T HA SER 85 - HD2 PRO 52 16.55 +/- 0.55 0.005% * 7.8555% (0.97 10.00 0.02 0.02) = 0.001% HA ASP- 44 - HD2 PRO 52 12.39 +/- 0.35 0.030% * 0.8068% (0.99 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HD2 PRO 52 22.72 +/- 0.27 0.001% * 7.3001% (0.90 10.00 0.02 0.02) = 0.000% HA GLU- 79 - HD2 PRO 52 15.44 +/- 0.60 0.008% * 0.4283% (0.53 1.00 0.02 0.02) = 0.000% T HA THR 39 - HD2 PRO 52 28.85 +/- 0.45 0.000% * 3.6493% (0.45 10.00 0.02 0.02) = 0.000% HA ASP- 86 - HD2 PRO 52 20.33 +/- 0.35 0.002% * 0.4283% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HD2 PRO 52 27.26 +/- 1.84 0.000% * 0.3649% (0.45 1.00 0.02 0.02) = 0.000% HA MET 11 - HD2 PRO 52 35.13 +/- 3.48 0.000% * 0.8122% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 104 - HD2 PRO 52 24.71 +/- 0.39 0.000% * 0.1256% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 12 - HD2 PRO 52 33.05 +/- 2.49 0.000% * 0.4608% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.42 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 = 211.3: O HG2 PRO 52 - HD3 PRO 52 2.82 +/- 0.22 97.334% * 98.9770% (0.90 6.60 211.30) = 99.997% kept HG2 MET 92 - HD3 PRO 52 5.45 +/- 0.62 2.647% * 0.1256% (0.38 0.02 0.02) = 0.003% QG GLU- 114 - HD3 PRO 52 13.33 +/- 0.97 0.011% * 0.1500% (0.45 0.02 0.02) = 0.000% HB2 PRO 58 - HD3 PRO 52 14.91 +/- 0.44 0.005% * 0.1141% (0.34 0.02 0.02) = 0.000% HB2 GLU- 79 - HD3 PRO 52 16.03 +/- 0.63 0.003% * 0.1760% (0.53 0.02 0.02) = 0.000% HG3 GLU- 25 - HD3 PRO 52 28.50 +/- 0.69 0.000% * 0.3316% (0.99 0.02 0.02) = 0.000% HG3 GLU- 36 - HD3 PRO 52 34.98 +/- 0.62 0.000% * 0.1256% (0.38 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2640 (2.08, 3.84, 51.93 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 6.6, residual support = 211.3: O HG3 PRO 52 - HD3 PRO 52 2.39 +/- 0.22 99.836% * 98.1960% (0.97 1.00 6.60 211.30) = 99.999% kept T HB2 PRO 93 - HD3 PRO 52 7.06 +/- 0.52 0.159% * 0.6105% (0.20 10.00 0.02 1.21) = 0.001% HG2 PRO 58 - HD3 PRO 52 13.04 +/- 0.52 0.005% * 0.2977% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD3 PRO 52 22.21 +/- 1.34 0.000% * 0.0769% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD3 PRO 52 29.04 +/- 1.89 0.000% * 0.2848% (0.92 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD3 PRO 52 29.31 +/- 0.91 0.000% * 0.1623% (0.53 1.00 0.02 0.02) = 0.000% QB GLN 32 - HD3 PRO 52 27.33 +/- 0.60 0.000% * 0.0952% (0.31 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD3 PRO 52 37.14 +/- 3.85 0.000% * 0.2767% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 6.72, residual support = 211.3: O HB3 PRO 52 - HD3 PRO 52 3.53 +/- 0.00 96.423% * 95.8589% (0.57 6.73 211.30) = 99.984% kept HG2 ARG+ 54 - HD3 PRO 52 6.54 +/- 0.57 2.786% * 0.4763% (0.95 0.02 0.02) = 0.014% HB ILE 56 - HD3 PRO 52 8.17 +/- 0.79 0.724% * 0.1256% (0.25 0.02 0.02) = 0.001% HB3 GLN 90 - HD3 PRO 52 13.54 +/- 0.63 0.032% * 0.3848% (0.76 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 PRO 52 15.03 +/- 0.82 0.017% * 0.3459% (0.69 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 PRO 52 15.96 +/- 0.41 0.011% * 0.3257% (0.65 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 PRO 52 21.50 +/- 0.82 0.002% * 0.4648% (0.92 0.02 0.02) = 0.000% HB ILE 103 - HD3 PRO 52 24.37 +/- 0.46 0.001% * 0.4859% (0.97 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 52 23.98 +/- 0.80 0.001% * 0.2851% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 PRO 52 26.39 +/- 0.52 0.001% * 0.4206% (0.84 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 52 22.92 +/- 0.38 0.001% * 0.1554% (0.31 0.02 0.02) = 0.000% HG3 PRO 68 - HD3 PRO 52 29.03 +/- 0.73 0.000% * 0.4936% (0.98 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 52 24.66 +/- 0.52 0.001% * 0.0996% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 PRO 52 33.43 +/- 0.59 0.000% * 0.0777% (0.15 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2642 (8.10, 3.84, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 6.08, residual support = 49.5: HN CYS 53 - HD3 PRO 52 3.66 +/- 0.00 99.988% * 99.2993% (0.61 6.08 49.48) = 100.000% kept HN LEU 80 - HD3 PRO 52 17.21 +/- 1.18 0.010% * 0.2023% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD3 PRO 52 24.29 +/- 0.62 0.001% * 0.3486% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD3 PRO 52 28.11 +/- 0.54 0.000% * 0.1498% (0.28 0.02 0.02) = 0.000% Distance limit 4.02 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 2.69 +/- 0.14 99.998% * 99.5263% (0.92 3.95 16.18) = 100.000% kept HN VAL 107 - HD3 PRO 52 15.90 +/- 0.50 0.002% * 0.4737% (0.87 0.02 0.02) = 0.000% Distance limit 3.90 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 = 0.618, support = 0.02, residual support = 0.02: HN ARG+ 54 - HD2 PRO 52 4.24 +/- 0.12 91.604% * 16.5352% (0.61 0.02 0.02) = 90.115% kept HN PHE 55 - HD2 PRO 52 6.35 +/- 0.22 8.329% * 19.7962% (0.73 0.02 0.02) = 9.809% kept HN ASP- 62 - HD2 PRO 52 15.39 +/- 0.64 0.042% * 25.1660% (0.92 0.02 0.02) = 0.063% HN ALA 88 - HD2 PRO 52 17.14 +/- 0.47 0.021% * 6.7978% (0.25 0.02 0.02) = 0.009% HN LEU 31 - HD2 PRO 52 23.94 +/- 0.60 0.003% * 26.3097% (0.97 0.02 0.02) = 0.004% HN LYS+ 38 - HD2 PRO 52 30.56 +/- 0.48 0.001% * 5.3951% (0.20 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 16 structures by 0.63 A, eliminated. Peak unassigned. Peak 2645 (8.10, 3.98, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 7.2, residual support = 49.5: HN CYS 53 - HD2 PRO 52 2.26 +/- 0.00 99.999% * 99.4078% (0.61 7.20 49.48) = 100.000% kept HN LEU 80 - HD2 PRO 52 15.91 +/- 1.18 0.001% * 0.1709% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD2 PRO 52 22.75 +/- 0.60 0.000% * 0.2946% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD2 PRO 52 26.43 +/- 0.54 0.000% * 0.1266% (0.28 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2647 (2.79, 3.34, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 8.2: QB CYS 50 - HB3 CYS 53 3.05 +/- 0.62 97.328% * 96.8477% (0.92 1.50 8.20) = 99.963% kept QE LYS+ 74 - HB3 CYS 53 6.56 +/- 0.68 2.573% * 1.3233% (0.95 0.02 0.02) = 0.036% HB3 ASP- 78 - HB3 CYS 53 10.81 +/- 0.93 0.077% * 0.7920% (0.57 0.02 0.02) = 0.001% HB2 PHE 72 - HB3 CYS 53 14.09 +/- 0.96 0.022% * 0.2450% (0.18 0.02 0.02) = 0.000% HB3 ASN 69 - HB3 CYS 53 25.10 +/- 0.69 0.001% * 0.7920% (0.57 0.02 0.02) = 0.000% Distance limit 3.94 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 = 8.2: T QB CYS 50 - HB2 CYS 53 2.41 +/- 0.57 99.476% * 99.6254% (0.92 10.00 1.50 8.20) = 99.999% kept QE LYS+ 74 - HB2 CYS 53 6.73 +/- 0.64 0.489% * 0.1291% (0.90 1.00 0.02 0.02) = 0.001% HB3 ASP- 78 - HB2 CYS 53 10.99 +/- 0.92 0.030% * 0.0252% (0.18 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HB2 CYS 53 14.27 +/- 0.86 0.005% * 0.0815% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 CYS 53 25.27 +/- 0.92 0.000% * 0.1389% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.62 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 = 0.946, support = 0.02, residual support = 0.02: T QG2 ILE 56 - HA CYS 53 2.08 +/- 0.56 99.838% * 41.1882% (0.95 10.00 0.02 0.02) = 99.986% kept QB ALA 91 - HA CYS 53 9.79 +/- 0.96 0.130% * 3.9049% (0.90 1.00 0.02 0.02) = 0.012% HG2 LYS+ 74 - HA CYS 53 9.75 +/- 0.63 0.028% * 1.4852% (0.34 1.00 0.02 0.02) = 0.001% T HG13 ILE 19 - HA CYS 53 18.63 +/- 0.70 0.001% * 24.6510% (0.57 10.00 0.02 0.02) = 0.000% T HG LEU 71 - HA CYS 53 20.70 +/- 1.18 0.000% * 13.4389% (0.31 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA CYS 53 18.20 +/- 0.42 0.001% * 3.4865% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA CYS 53 17.65 +/- 0.53 0.001% * 1.9521% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA CYS 53 19.78 +/- 0.48 0.000% * 3.9049% (0.90 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA CYS 53 23.58 +/- 0.66 0.000% * 1.6341% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA CYS 53 29.20 +/- 0.80 0.000% * 4.3541% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 1 structures by 0.05 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 = 4.92, residual support = 43.6: O HN CYS 53 - HA CYS 53 2.75 +/- 0.03 99.997% * 99.1353% (0.61 4.92 43.61) = 100.000% kept HN LEU 80 - HA CYS 53 16.37 +/- 1.13 0.003% * 0.2496% (0.38 0.02 0.02) = 0.000% HN THR 26 - HA CYS 53 21.87 +/- 0.43 0.000% * 0.4302% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HA CYS 53 23.38 +/- 0.52 0.000% * 0.1849% (0.28 0.02 0.02) = 0.000% Distance limit 3.59 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 = 5.05, residual support = 43.6: O HN CYS 53 - HB2 CYS 53 2.67 +/- 0.38 99.995% * 99.1587% (0.61 5.05 43.61) = 100.000% kept HN LEU 80 - HB2 CYS 53 14.96 +/- 1.29 0.005% * 0.2428% (0.38 0.02 0.02) = 0.000% HN THR 26 - HB2 CYS 53 20.57 +/- 0.64 0.001% * 0.4186% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HB2 CYS 53 23.35 +/- 0.66 0.000% * 0.1799% (0.28 0.02 0.02) = 0.000% Distance limit 3.93 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 = 5.24, residual support = 30.3: HN ARG+ 54 - HB2 CYS 53 3.30 +/- 0.15 94.748% * 98.9374% (0.97 5.24 30.35) = 99.993% kept HN PHE 55 - HB2 CYS 53 5.37 +/- 0.27 5.191% * 0.1207% (0.31 0.02 0.02) = 0.007% HN ASP- 62 - HB2 CYS 53 11.62 +/- 0.84 0.059% * 0.3699% (0.95 0.02 0.02) = 0.000% HN LEU 31 - HB2 CYS 53 21.26 +/- 0.73 0.001% * 0.3507% (0.90 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 CYS 53 27.52 +/- 0.57 0.000% * 0.2214% (0.57 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2654 (7.87, 3.34, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.07, residual support = 30.3: HN ARG+ 54 - HB3 CYS 53 3.87 +/- 0.16 99.855% * 99.1259% (0.87 5.07 30.35) = 100.000% kept HN ASP- 62 - HB3 CYS 53 11.72 +/- 0.85 0.140% * 0.2371% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 CYS 53 20.81 +/- 0.67 0.004% * 0.2021% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 CYS 53 27.04 +/- 0.53 0.001% * 0.4350% (0.97 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.02 A, kept. Peak 2655 (1.61, 3.34, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.81, residual support = 164.3: O T HG3 ARG+ 54 - HD2 ARG+ 54 2.93 +/- 0.13 94.006% * 99.8484% (0.87 10.00 4.81 164.33) = 99.999% kept QB ALA 57 - HD2 ARG+ 54 5.37 +/- 1.14 5.991% * 0.0228% (0.20 1.00 0.02 0.02) = 0.001% HD3 LYS+ 111 - HD2 ARG+ 54 17.27 +/- 1.02 0.002% * 0.0256% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 ARG+ 54 23.68 +/- 1.12 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 ARG+ 54 26.62 +/- 1.80 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2656 (3.35, 3.25, 43.59 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 3.61, residual support = 164.3: O T HD2 ARG+ 54 - HD3 ARG+ 54 1.75 +/- 0.00 99.864% * 99.6886% (0.87 10.00 3.61 164.33) = 100.000% kept QB PHE 55 - HD3 ARG+ 54 6.35 +/- 1.13 0.120% * 0.0559% (0.49 1.00 0.02 2.29) = 0.000% HB3 CYS 53 - HD3 ARG+ 54 7.96 +/- 0.64 0.013% * 0.0920% (0.80 1.00 0.02 30.35) = 0.000% HD3 PRO 93 - HD3 ARG+ 54 10.86 +/- 1.18 0.002% * 0.0697% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD3 ARG+ 54 12.36 +/- 0.64 0.001% * 0.0287% (0.25 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HD3 ARG+ 54 24.15 +/- 1.07 0.000% * 0.0651% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2657 (3.24, 3.34, 43.59 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.61, residual support = 164.3: O T HD3 ARG+ 54 - HD2 ARG+ 54 1.75 +/- 0.00 100.000% * 99.9131% (1.00 10.00 3.61 164.33) = 100.000% kept HB3 HIS 22 - HD2 ARG+ 54 22.81 +/- 1.42 0.000% * 0.0869% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2658 (1.61, 3.25, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.74, residual support = 164.3: O T HG3 ARG+ 54 - HD3 ARG+ 54 2.71 +/- 0.23 98.645% * 99.8484% (0.87 10.00 3.74 164.33) = 100.000% kept QB ALA 57 - HD3 ARG+ 54 6.02 +/- 0.94 1.353% * 0.0228% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD3 ARG+ 54 17.62 +/- 1.87 0.002% * 0.0256% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 ARG+ 54 24.57 +/- 0.95 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 ARG+ 54 27.00 +/- 1.79 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 4.05, residual support = 164.3: O T HG2 ARG+ 54 - HD3 ARG+ 54 2.43 +/- 0.23 99.933% * 97.6350% (0.49 10.00 4.05 164.33) = 100.000% kept HB ILE 56 - HD3 ARG+ 54 9.37 +/- 0.91 0.039% * 0.1988% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD3 ARG+ 54 10.47 +/- 1.04 0.022% * 0.0825% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD3 ARG+ 54 14.44 +/- 1.82 0.004% * 0.1217% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 ARG+ 54 19.20 +/- 0.78 0.000% * 0.1675% (0.84 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 ARG+ 54 26.63 +/- 1.21 0.000% * 0.8246% (0.41 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 ARG+ 54 20.21 +/- 1.11 0.000% * 0.1606% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 ARG+ 54 20.04 +/- 1.17 0.000% * 0.1457% (0.73 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 ARG+ 54 23.20 +/- 0.79 0.000% * 0.1055% (0.53 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 ARG+ 54 25.27 +/- 1.36 0.000% * 0.1533% (0.76 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 ARG+ 54 26.90 +/- 1.35 0.000% * 0.1298% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD3 ARG+ 54 27.81 +/- 0.73 0.000% * 0.0899% (0.45 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 ARG+ 54 34.54 +/- 0.86 0.000% * 0.1852% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 4.08, residual support = 164.3: O HB2 ARG+ 54 - HD3 ARG+ 54 3.36 +/- 0.31 99.846% * 95.6125% (0.73 4.08 164.33) = 100.000% kept HB2 PRO 93 - HD3 ARG+ 54 10.54 +/- 0.79 0.125% * 0.2654% (0.41 0.02 0.02) = 0.000% HB ILE 119 - HD3 ARG+ 54 18.03 +/- 0.78 0.005% * 0.6230% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 111 - HD3 ARG+ 54 16.23 +/- 1.62 0.011% * 0.2202% (0.34 0.02 0.02) = 0.000% HB VAL 108 - HD3 ARG+ 54 18.48 +/- 1.30 0.004% * 0.5169% (0.80 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 ARG+ 54 19.12 +/- 2.26 0.005% * 0.1795% (0.28 0.02 0.02) = 0.000% HG3 GLN 30 - HD3 ARG+ 54 25.44 +/- 1.84 0.001% * 0.6230% (0.97 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 ARG+ 54 25.41 +/- 1.43 0.001% * 0.6230% (0.97 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 ARG+ 54 25.48 +/- 1.75 0.001% * 0.4176% (0.65 0.02 0.02) = 0.000% QB GLU- 15 - HD3 ARG+ 54 23.75 +/- 1.74 0.001% * 0.1795% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 ARG+ 54 33.94 +/- 0.73 0.000% * 0.6398% (0.99 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 ARG+ 54 29.28 +/- 1.33 0.000% * 0.0996% (0.15 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.01 A, kept. Peak 2661 (1.86, 1.60, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.923, support = 5.13, residual support = 164.3: O T HG2 ARG+ 54 - HG3 ARG+ 54 1.75 +/- 0.00 99.960% * 97.1361% (0.92 10.00 5.13 164.33) = 100.000% kept HB ILE 56 - HG3 ARG+ 54 8.09 +/- 0.85 0.014% * 0.0681% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 ARG+ 54 7.46 +/- 0.88 0.025% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 ARG+ 54 13.19 +/- 1.13 0.001% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 ARG+ 54 26.45 +/- 0.93 0.000% * 1.0430% (0.99 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 ARG+ 54 18.12 +/- 0.83 0.000% * 0.1031% (0.98 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HG3 ARG+ 54 26.20 +/- 1.16 0.000% * 0.9128% (0.87 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 ARG+ 54 19.04 +/- 1.03 0.000% * 0.1052% (1.00 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HG3 ARG+ 54 21.60 +/- 1.30 0.000% * 0.2082% (0.20 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 ARG+ 54 19.49 +/- 0.88 0.000% * 0.1043% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 ARG+ 54 22.12 +/- 1.02 0.000% * 0.0995% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 ARG+ 54 26.68 +/- 0.87 0.000% * 0.0944% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 ARG+ 54 24.69 +/- 0.94 0.000% * 0.0325% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 ARG+ 54 33.75 +/- 0.83 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.47 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 = 5.17, residual support = 164.3: O HB2 ARG+ 54 - HG3 ARG+ 54 2.78 +/- 0.19 99.982% * 91.7961% (0.31 5.17 164.33) = 100.000% kept HB2 LYS+ 111 - HG3 ARG+ 54 15.01 +/- 1.34 0.006% * 0.8794% (0.76 0.02 0.02) = 0.000% HB ILE 119 - HG3 ARG+ 54 17.09 +/- 1.21 0.003% * 0.6980% (0.61 0.02 0.02) = 0.000% QB GLU- 114 - HG3 ARG+ 54 15.34 +/- 1.08 0.005% * 0.2277% (0.20 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 ARG+ 54 19.06 +/- 1.47 0.001% * 0.7904% (0.69 0.02 0.02) = 0.000% HB VAL 108 - HG3 ARG+ 54 17.19 +/- 1.05 0.002% * 0.4319% (0.38 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 ARG+ 54 25.15 +/- 1.89 0.000% * 1.1279% (0.98 0.02 0.02) = 0.000% QB GLU- 15 - HG3 ARG+ 54 23.60 +/- 1.10 0.000% * 0.7904% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 ARG+ 54 25.00 +/- 1.42 0.000% * 1.0320% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 ARG+ 54 24.86 +/- 1.01 0.000% * 0.6980% (0.61 0.02 0.02) = 0.000% HB ILE 19 - HG3 ARG+ 54 20.93 +/- 1.00 0.001% * 0.1776% (0.15 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 ARG+ 54 28.82 +/- 0.89 0.000% * 0.5601% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 ARG+ 54 33.06 +/- 0.91 0.000% * 0.7904% (0.69 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2663 (4.11, 1.60, 27.63 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 164.3: O HA ARG+ 54 - HG3 ARG+ 54 3.42 +/- 0.54 99.967% * 98.2231% (1.00 4.76 164.33) = 100.000% kept HA LEU 115 - HG3 ARG+ 54 15.23 +/- 1.22 0.021% * 0.2502% (0.61 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 ARG+ 54 20.17 +/- 0.87 0.003% * 0.2668% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HG3 ARG+ 54 18.08 +/- 1.27 0.007% * 0.0722% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HG3 ARG+ 54 27.96 +/- 1.38 0.000% * 0.4043% (0.98 0.02 0.02) = 0.000% HA ASN 28 - HG3 ARG+ 54 27.10 +/- 0.88 0.000% * 0.2668% (0.65 0.02 0.02) = 0.000% HA ALA 34 - HG3 ARG+ 54 28.87 +/- 0.91 0.000% * 0.1849% (0.45 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 ARG+ 54 29.71 +/- 1.55 0.000% * 0.1147% (0.28 0.02 0.02) = 0.000% HA GLU- 36 - HG3 ARG+ 54 35.14 +/- 0.91 0.000% * 0.2170% (0.53 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.10 A, kept. Peak 2665 (3.26, 1.60, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 3.74, residual support = 164.3: O T HD3 ARG+ 54 - HG3 ARG+ 54 2.71 +/- 0.23 100.000% * 99.9462% (0.76 10.00 3.74 164.33) = 100.000% kept HB3 HIS 22 - HG3 ARG+ 54 22.55 +/- 1.13 0.000% * 0.0538% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2666 (3.35, 1.60, 27.63 ppm): 6 chemical-shift based assignments, quality = 0.862, support = 4.8, residual support = 162.1: O T HD2 ARG+ 54 - HG3 ARG+ 54 2.93 +/- 0.13 87.550% * 90.5170% (0.87 10.00 4.81 164.33) = 98.649% kept QB PHE 55 - HG3 ARG+ 54 5.28 +/- 1.26 11.727% * 9.2511% (0.49 1.00 3.64 2.29) = 1.350% kept HB3 CYS 53 - HG3 ARG+ 54 6.87 +/- 0.51 0.613% * 0.0836% (0.80 1.00 0.02 30.35) = 0.001% HD3 PRO 93 - HG3 ARG+ 54 9.59 +/- 0.81 0.084% * 0.0633% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 ARG+ 54 11.43 +/- 0.82 0.025% * 0.0260% (0.25 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 ARG+ 54 23.70 +/- 1.13 0.000% * 0.0591% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 6.57, residual support = 164.3: HN ARG+ 54 - HG3 ARG+ 54 3.57 +/- 0.39 99.941% * 99.3242% (0.87 6.57 164.33) = 100.000% kept HN ASP- 62 - HG3 ARG+ 54 13.42 +/- 1.09 0.058% * 0.1833% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HG3 ARG+ 54 26.83 +/- 0.97 0.001% * 0.1562% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 ARG+ 54 32.47 +/- 0.85 0.000% * 0.3363% (0.97 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.03 A, kept. Peak 2668 (1.61, 1.86, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 5.13, residual support = 164.3: O T HG3 ARG+ 54 - HG2 ARG+ 54 1.75 +/- 0.00 99.744% * 98.1061% (0.87 10.00 5.13 164.33) = 100.000% kept QB ALA 57 - HG2 ARG+ 54 4.94 +/- 0.53 0.251% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% T HB3 LEU 123 - HG3 PRO 68 11.35 +/- 2.08 0.004% * 0.1353% (0.12 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 ARG+ 54 16.31 +/- 1.66 0.000% * 0.2518% (0.22 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 PRO 68 14.84 +/- 1.89 0.000% * 0.1353% (0.12 10.00 0.02 0.02) = 0.000% T HB3 LEU 123 - HG2 ARG+ 54 23.50 +/- 1.12 0.000% * 0.5071% (0.45 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 ARG+ 54 25.73 +/- 1.44 0.000% * 0.5071% (0.45 10.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG3 PRO 68 26.20 +/- 1.16 0.000% * 0.2618% (0.23 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 PRO 68 16.60 +/- 0.37 0.000% * 0.0060% (0.05 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 PRO 68 27.32 +/- 1.64 0.000% * 0.0672% (0.06 10.00 0.02 0.02) = 0.000% Distance limit 2.46 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 = 0.141, support = 2.92, residual support = 34.6: O HG2 PRO 68 - HG3 PRO 68 1.75 +/- 0.00 93.433% * 17.9903% (0.12 1.00 2.40 34.63) = 78.943% kept O HB3 PRO 68 - HG3 PRO 68 2.83 +/- 0.26 6.554% * 68.4097% (0.22 1.00 4.90 34.63) = 21.056% kept QB GLU- 15 - HG3 PRO 68 8.99 +/- 1.78 0.011% * 0.3338% (0.27 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 ARG+ 54 14.81 +/- 1.52 0.000% * 1.2511% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 PRO 68 12.61 +/- 1.91 0.001% * 0.3338% (0.27 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 ARG+ 54 15.05 +/- 1.17 0.000% * 0.7605% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 ARG+ 54 18.26 +/- 1.67 0.000% * 1.2511% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 PRO 68 14.72 +/- 0.70 0.000% * 0.1760% (0.14 1.00 0.02 0.02) = 0.000% T HB2 GLN 30 - HG2 ARG+ 54 23.81 +/- 1.03 0.000% * 2.4814% (0.20 10.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 ARG+ 54 16.71 +/- 1.05 0.000% * 0.2481% (0.20 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 ARG+ 54 19.92 +/- 1.02 0.000% * 0.6597% (0.53 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 ARG+ 54 22.86 +/- 1.17 0.000% * 1.2511% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 68 15.03 +/- 1.58 0.000% * 0.0662% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 ARG+ 54 24.58 +/- 1.48 0.000% * 1.0473% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 68 17.35 +/- 1.77 0.000% * 0.0834% (0.07 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 PRO 68 18.53 +/- 0.83 0.000% * 0.1500% (0.12 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG3 PRO 68 20.34 +/- 1.68 0.000% * 0.2029% (0.16 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 ARG+ 54 23.93 +/- 1.48 0.000% * 0.5622% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 68 17.03 +/- 0.40 0.000% * 0.0662% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 ARG+ 54 27.72 +/- 1.07 0.000% * 1.1575% (0.92 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 ARG+ 54 24.81 +/- 1.04 0.000% * 0.5622% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 PRO 68 24.63 +/- 1.56 0.000% * 0.3338% (0.27 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 PRO 68 27.79 +/- 0.71 0.000% * 0.3089% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 ARG+ 54 32.18 +/- 0.62 0.000% * 0.3127% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2670 (3.35, 1.86, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 4.91, residual support = 157.0: O T HD2 ARG+ 54 - HG2 ARG+ 54 2.78 +/- 0.16 46.362% * 87.4280% (0.87 10.00 4.95 164.33) = 94.737% kept O HD3 PRO 68 - HG3 PRO 68 2.79 +/- 0.24 45.303% * 3.5241% (0.15 1.00 4.63 34.63) = 3.732% kept QB PHE 55 - HG2 ARG+ 54 5.38 +/- 1.39 7.671% * 8.5329% (0.49 1.00 3.48 2.29) = 1.530% kept HB3 CYS 53 - HG2 ARG+ 54 5.87 +/- 0.63 0.602% * 0.0807% (0.80 1.00 0.02 30.35) = 0.001% HD3 PRO 93 - HG2 ARG+ 54 8.94 +/- 0.75 0.047% * 0.0611% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 10.81 +/- 0.74 0.014% * 0.0251% (0.25 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 25.79 +/- 1.50 0.000% * 0.2333% (0.23 10.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 23.15 +/- 0.64 0.000% * 0.0571% (0.57 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 16.87 +/- 0.65 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 21.31 +/- 0.74 0.000% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 23.67 +/- 0.77 0.000% * 0.0215% (0.21 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 26.49 +/- 0.75 0.000% * 0.0163% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2671 (3.27, 1.86, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 4.05, residual support = 164.3: O T HD3 ARG+ 54 - HG2 ARG+ 54 2.43 +/- 0.23 100.000% * 99.7339% (0.31 10.00 4.05 164.33) = 100.000% kept T HD3 ARG+ 54 - HG3 PRO 68 26.63 +/- 1.21 0.000% * 0.2661% (0.08 10.00 0.02 0.02) = 0.000% Distance limit 3.51 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 = 4.9, residual support = 164.3: O T HA ARG+ 54 - HG2 ARG+ 54 2.74 +/- 0.57 99.774% * 97.8074% (1.00 10.00 4.90 164.33) = 100.000% kept T HA LEU 115 - HG2 ARG+ 54 14.76 +/- 1.21 0.015% * 0.5932% (0.61 10.00 0.02 0.02) = 0.000% HA ALA 124 - HG3 PRO 68 10.33 +/- 2.78 0.191% * 0.0256% (0.26 1.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 ARG+ 54 19.18 +/- 0.96 0.002% * 0.6327% (0.65 10.00 0.02 0.02) = 0.000% T HA LEU 115 - HG3 PRO 68 18.50 +/- 1.58 0.002% * 0.1583% (0.16 10.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG3 PRO 68 23.42 +/- 0.71 0.000% * 0.2610% (0.27 10.00 0.02 0.02) = 0.000% HA ALA 34 - HG3 PRO 68 14.64 +/- 0.78 0.007% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HG2 ARG+ 54 17.80 +/- 1.34 0.005% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 ARG+ 54 27.53 +/- 1.12 0.000% * 0.0959% (0.98 1.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG3 PRO 68 29.84 +/- 0.57 0.000% * 0.1688% (0.17 10.00 0.02 0.02) = 0.000% HA GLU- 36 - HG3 PRO 68 19.62 +/- 0.81 0.001% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 ARG+ 54 26.00 +/- 0.95 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 PRO 68 19.10 +/- 1.33 0.001% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG3 PRO 68 22.60 +/- 0.62 0.001% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% HA ALA 34 - HG2 ARG+ 54 27.90 +/- 0.74 0.000% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 ARG+ 54 28.78 +/- 1.31 0.000% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HG3 PRO 68 21.79 +/- 1.90 0.001% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 ARG+ 54 34.13 +/- 0.75 0.000% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.71 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 = 6.79, residual support = 164.3: HN ARG+ 54 - HG2 ARG+ 54 2.86 +/- 0.37 99.965% * 99.0949% (0.87 6.79 164.33) = 100.000% kept HN ASP- 62 - HG2 ARG+ 54 12.88 +/- 0.57 0.015% * 0.1771% (0.53 0.02 0.02) = 0.000% HN ASP- 62 - HG3 PRO 68 13.04 +/- 0.24 0.014% * 0.0473% (0.14 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 PRO 68 16.38 +/- 0.93 0.004% * 0.0867% (0.26 0.02 0.02) = 0.000% HN LEU 31 - HG3 PRO 68 19.93 +/- 0.51 0.001% * 0.0403% (0.12 0.02 0.02) = 0.000% HN LEU 31 - HG2 ARG+ 54 25.75 +/- 0.97 0.000% * 0.1509% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 ARG+ 54 31.51 +/- 0.57 0.000% * 0.3249% (0.97 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 PRO 68 24.90 +/- 0.64 0.000% * 0.0779% (0.23 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.02 A, kept. Peak 2674 (1.63, 1.95, 30.44 ppm): 7 chemical-shift based assignments, quality = 0.961, support = 0.0199, residual support = 0.0199: QB ALA 57 - HB3 ARG+ 54 5.08 +/- 0.44 99.316% * 19.4000% (0.97 0.02 0.02) = 99.532% kept HD2 LYS+ 74 - HB3 ARG+ 54 13.33 +/- 0.79 0.336% * 14.5972% (0.73 0.02 0.02) = 0.253% HD3 LYS+ 111 - HB3 ARG+ 54 15.31 +/- 0.77 0.163% * 19.7041% (0.98 0.02 0.02) = 0.166% QD LYS+ 65 - HB3 ARG+ 54 15.38 +/- 0.81 0.146% * 3.5205% (0.18 0.02 0.02) = 0.027% HB3 LEU 123 - HB3 ARG+ 54 22.87 +/- 0.78 0.013% * 19.4000% (0.97 0.02 0.02) = 0.013% QD LYS+ 33 - HB3 ARG+ 54 26.32 +/- 1.17 0.006% * 19.4000% (0.97 0.02 0.02) = 0.006% HB2 LYS+ 121 - HB3 ARG+ 54 21.37 +/- 0.51 0.020% * 3.9782% (0.20 0.02 0.02) = 0.004% Distance limit 2.98 A violated in 20 structures by 2.10 A, eliminated. Peak unassigned. Peak 2675 (7.87, 1.95, 30.44 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.48, residual support = 164.3: O HN ARG+ 54 - HB3 ARG+ 54 2.66 +/- 0.58 99.982% * 99.0115% (0.87 4.48 164.33) = 100.000% kept HN ASP- 62 - HB3 ARG+ 54 12.73 +/- 0.60 0.018% * 0.2682% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 ARG+ 54 26.43 +/- 0.79 0.000% * 0.2285% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ARG+ 54 31.86 +/- 0.56 0.000% * 0.4919% (0.97 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.07 A, kept. Peak 2676 (7.87, 2.05, 30.44 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.55, residual support = 164.3: O HN ARG+ 54 - HB2 ARG+ 54 3.03 +/- 0.62 99.928% * 99.0844% (0.87 6.55 164.33) = 100.000% kept HN ASP- 62 - HB2 ARG+ 54 12.60 +/- 0.80 0.037% * 0.1836% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB2 GLU- 14 15.07 +/- 1.40 0.015% * 0.0230% (0.07 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 GLU- 14 17.07 +/- 1.67 0.006% * 0.0495% (0.14 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 MET 11 19.94 +/- 3.77 0.004% * 0.0326% (0.09 0.02 0.02) = 0.000% HN ASP- 62 - HB2 GLU- 14 18.00 +/- 1.55 0.004% * 0.0270% (0.08 0.02 0.02) = 0.000% HN LEU 31 - HG2 MET 11 21.00 +/- 3.16 0.004% * 0.0151% (0.04 0.02 0.02) = 0.000% HN LEU 31 - HB2 ARG+ 54 26.56 +/- 0.88 0.000% * 0.1565% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ARG+ 54 31.96 +/- 0.55 0.000% * 0.3368% (0.97 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 GLU- 14 25.66 +/- 1.85 0.000% * 0.0445% (0.13 0.02 0.02) = 0.000% HN ASP- 62 - HG2 MET 11 25.20 +/- 2.34 0.001% * 0.0178% (0.05 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 MET 11 33.67 +/- 3.72 0.000% * 0.0293% (0.08 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.18 A, kept. Peak 2677 (7.27, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.246, support = 0.75, residual support = 17.1: QE PHE 59 - HA LEU 115 2.66 +/- 0.48 99.100% * 71.4798% (0.25 0.75 17.10) = 99.969% kept QD PHE 60 - HA ARG+ 54 8.98 +/- 1.38 0.164% * 4.3799% (0.57 0.02 0.02) = 0.010% HN PHE 59 - HA ARG+ 54 7.91 +/- 0.31 0.225% * 3.1804% (0.41 0.02 0.02) = 0.010% HN PHE 59 - HA LEU 115 7.40 +/- 0.62 0.299% * 0.9786% (0.13 0.02 17.10) = 0.004% QD PHE 60 - HA LEU 115 8.52 +/- 1.07 0.169% * 1.3477% (0.17 0.02 0.02) = 0.003% QE PHE 59 - HA ARG+ 54 11.66 +/- 0.49 0.027% * 6.1946% (0.80 0.02 0.02) = 0.002% HN LYS+ 66 - HA LEU 115 13.09 +/- 0.48 0.011% * 2.3333% (0.30 0.02 0.02) = 0.000% HN LYS+ 66 - HA ARG+ 54 16.25 +/- 0.53 0.003% * 7.5830% (0.98 0.02 0.02) = 0.000% HN LYS+ 81 - HA ARG+ 54 20.30 +/- 0.78 0.001% * 1.9290% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HA LEU 115 22.62 +/- 0.42 0.000% * 0.5936% (0.08 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.01 A, kept. Peak 2678 (7.86, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.947, support = 6.34, residual support = 159.9: O HN ARG+ 54 - HA ARG+ 54 2.68 +/- 0.02 85.053% * 85.4037% (0.97 6.43 164.33) = 97.288% kept O HN PHE 55 - HA ARG+ 54 3.59 +/- 0.04 14.867% * 13.6215% (0.31 3.21 2.29) = 2.712% kept HN ASP- 62 - HA ARG+ 54 10.68 +/- 0.60 0.023% * 0.2603% (0.95 0.02 0.02) = 0.000% HN ASP- 62 - HA LEU 115 10.08 +/- 0.59 0.033% * 0.0801% (0.29 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 115 13.04 +/- 0.42 0.007% * 0.0817% (0.30 0.02 0.02) = 0.000% HN PHE 55 - HA LEU 115 11.14 +/- 0.42 0.017% * 0.0261% (0.09 0.02 0.35) = 0.000% HN LEU 31 - HA ARG+ 54 24.22 +/- 0.85 0.000% * 0.2468% (0.90 0.02 0.02) = 0.000% HN LEU 31 - HA LEU 115 21.64 +/- 0.60 0.000% * 0.0759% (0.28 0.02 0.02) = 0.000% HN LYS+ 38 - HA LEU 115 23.32 +/- 0.39 0.000% * 0.0479% (0.17 0.02 0.02) = 0.000% HN LYS+ 38 - HA ARG+ 54 29.66 +/- 0.63 0.000% * 0.1558% (0.57 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 2679 (7.61, 3.33, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 4.28, residual support = 16.0: HN ILE 56 - QB PHE 55 3.14 +/- 0.41 98.751% * 97.4389% (0.57 4.28 15.97) = 99.997% kept HN LYS+ 111 - QB PHE 55 6.87 +/- 0.97 1.070% * 0.1792% (0.22 0.02 0.02) = 0.002% HN LEU 63 - QB PHE 55 11.34 +/- 0.52 0.065% * 0.5529% (0.69 0.02 0.02) = 0.000% QE PHE 60 - QB PHE 55 10.45 +/- 1.73 0.109% * 0.2007% (0.25 0.02 0.02) = 0.000% HZ2 TRP 87 - QB PHE 55 20.54 +/- 1.04 0.001% * 0.6723% (0.84 0.02 0.02) = 0.000% HD21 ASN 28 - QB PHE 55 23.43 +/- 0.95 0.001% * 0.7768% (0.97 0.02 0.02) = 0.000% HN ALA 84 - QB PHE 55 19.04 +/- 1.12 0.002% * 0.1792% (0.22 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.05 A, kept. Peak 2680 (7.85, 3.33, 38.95 ppm): 6 chemical-shift based assignments, quality = 0.725, support = 2.93, residual support = 18.8: O HN PHE 55 - QB PHE 55 2.18 +/- 0.17 98.897% * 49.8451% (0.73 2.93 18.94) = 98.926% kept HN ARG+ 54 - QB PHE 55 4.63 +/- 0.29 1.090% * 49.0593% (0.61 3.45 2.29) = 1.074% kept HN ASP- 62 - QB PHE 55 10.15 +/- 0.61 0.013% * 0.4330% (0.92 0.02 0.02) = 0.000% HN LEU 31 - QB PHE 55 23.50 +/- 0.71 0.000% * 0.4527% (0.97 0.02 0.02) = 0.000% HN ALA 88 - QB PHE 55 18.92 +/- 1.30 0.000% * 0.1170% (0.25 0.02 0.02) = 0.000% HN LYS+ 38 - QB PHE 55 27.28 +/- 0.51 0.000% * 0.0928% (0.20 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 2681 (7.29, 3.33, 38.95 ppm): 4 chemical-shift based assignments, quality = 0.881, support = 0.02, residual support = 0.02: QD PHE 60 - QB PHE 55 9.25 +/- 1.11 91.271% * 36.5548% (0.90 0.02 0.02) = 95.514% kept HN LYS+ 66 - QB PHE 55 14.98 +/- 0.65 6.563% * 16.7569% (0.41 0.02 0.02) = 3.148% kept HN LYS+ 81 - QB PHE 55 20.36 +/- 1.08 0.971% * 40.3993% (0.99 0.02 0.02) = 1.123% kept HE3 TRP 27 - QB PHE 55 19.58 +/- 0.68 1.195% * 6.2891% (0.15 0.02 0.02) = 0.215% Distance limit 3.13 A violated in 20 structures by 5.98 A, eliminated. Peak unassigned. Peak 2682 (7.61, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 6.02, residual support = 117.1: O HN ILE 56 - HB ILE 56 2.35 +/- 0.14 99.904% * 96.3364% (0.25 6.02 117.13) = 99.999% kept QE PHE 60 - HB ILE 56 8.92 +/- 1.62 0.084% * 0.7269% (0.57 0.02 0.02) = 0.001% HN LEU 63 - HB ILE 56 10.71 +/- 0.35 0.012% * 0.4380% (0.34 0.02 0.02) = 0.000% HZ2 TRP 87 - HB ILE 56 18.57 +/- 0.67 0.000% * 1.2840% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HB ILE 56 22.02 +/- 0.80 0.000% * 1.2146% (0.95 0.02 0.02) = 0.000% Distance limit 3.10 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 = 0.547, support = 2.09, residual support = 11.1: QD PHE 55 - HB ILE 56 4.23 +/- 0.58 54.016% * 61.4740% (0.41 2.73 15.97) = 67.859% kept QE PHE 95 - HB ILE 56 4.33 +/- 0.37 45.762% * 34.3645% (0.84 0.75 0.84) = 32.137% kept HD1 TRP 49 - HB ILE 56 10.89 +/- 0.58 0.187% * 0.8384% (0.76 0.02 0.02) = 0.003% HN LEU 67 - HB ILE 56 16.27 +/- 0.34 0.016% * 1.0874% (0.99 0.02 0.02) = 0.000% HN THR 23 - HB ILE 56 20.30 +/- 0.55 0.004% * 0.9517% (0.87 0.02 0.02) = 0.000% HD2 HIS 22 - HB ILE 56 19.79 +/- 1.41 0.006% * 0.6654% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB ILE 56 17.81 +/- 0.47 0.009% * 0.3742% (0.34 0.02 0.02) = 0.000% HD21 ASN 35 - HB ILE 56 27.03 +/- 1.26 0.001% * 0.2443% (0.22 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.02 A, kept. Peak 2684 (0.80, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.9, residual support = 117.1: O T QD1 ILE 56 - HB ILE 56 2.51 +/- 0.13 99.991% * 99.4902% (0.87 10.00 3.90 117.13) = 100.000% kept T QD2 LEU 123 - HB ILE 56 14.20 +/- 0.49 0.003% * 0.2860% (0.25 10.00 0.02 0.02) = 0.000% QD2 LEU 73 - HB ILE 56 13.81 +/- 1.14 0.004% * 0.0696% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB ILE 56 17.38 +/- 0.48 0.001% * 0.1029% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB ILE 56 21.10 +/- 0.72 0.000% * 0.0514% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2685 (0.80, 1.72, 31.79 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.44, residual support = 117.1: O T QD1 ILE 56 - QG1 ILE 56 1.91 +/- 0.01 99.994% * 98.2187% (0.87 10.00 3.44 117.13) = 100.000% kept T QD2 LEU 73 - QG1 ILE 56 11.24 +/- 0.98 0.003% * 0.6868% (0.61 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QG1 ILE 56 13.36 +/- 0.37 0.001% * 1.0155% (0.90 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - QG1 ILE 56 11.39 +/- 0.43 0.002% * 0.0282% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 31 - QG1 ILE 56 17.59 +/- 0.66 0.000% * 0.0508% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.12 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 = 3.92, residual support = 117.1: T QG2 ILE 56 - QD1 ILE 56 3.22 +/- 0.04 99.595% * 98.5057% (0.72 10.00 3.92 117.13) = 100.000% kept T QB ALA 34 - QD1 ILE 56 14.86 +/- 0.43 0.010% * 1.1899% (0.87 10.00 0.02 0.02) = 0.000% QB ALA 91 - QD1 ILE 56 9.98 +/- 1.06 0.199% * 0.0398% (0.29 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD1 ILE 56 9.25 +/- 0.32 0.182% * 0.0255% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD1 ILE 56 17.52 +/- 0.43 0.004% * 0.1263% (0.93 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD1 ILE 56 15.18 +/- 0.49 0.009% * 0.0398% (0.29 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 56 23.13 +/- 0.70 0.001% * 0.0730% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.17 A, kept. Peak 2687 (1.43, 0.79, 15.02 ppm): 14 chemical-shift based assignments, quality = 0.753, support = 2.18, residual support = 5.3: QB ALA 110 - QD1 ILE 56 3.46 +/- 0.39 16.404% * 89.2223% (0.85 1.00 2.51 6.23) = 85.006% kept HB3 LEU 115 - QD1 ILE 56 2.41 +/- 0.60 83.387% * 3.0939% (0.21 1.00 0.35 0.02) = 14.984% kept QB ALA 61 - QD1 ILE 56 6.93 +/- 0.47 0.155% * 0.7925% (0.94 1.00 0.02 0.02) = 0.007% T HD3 LYS+ 121 - QD1 ILE 56 11.45 +/- 0.56 0.009% * 2.2082% (0.26 10.00 0.02 0.02) = 0.001% QG LYS+ 66 - QD1 ILE 56 9.96 +/- 0.62 0.023% * 0.6889% (0.82 1.00 0.02 0.02) = 0.001% HB3 LEU 67 - QD1 ILE 56 13.44 +/- 0.66 0.003% * 0.7785% (0.93 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 ILE 56 12.13 +/- 0.49 0.007% * 0.1980% (0.24 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD1 ILE 56 14.24 +/- 0.57 0.002% * 0.5456% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD1 ILE 56 16.58 +/- 0.92 0.001% * 0.7332% (0.87 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 ILE 56 16.60 +/- 0.57 0.001% * 0.6634% (0.79 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD1 ILE 56 13.27 +/- 1.12 0.004% * 0.1225% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD1 ILE 56 14.01 +/- 0.65 0.003% * 0.1768% (0.21 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 56 16.60 +/- 0.73 0.001% * 0.3265% (0.39 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 56 19.46 +/- 1.07 0.000% * 0.4496% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.01 A, kept. Peak 2688 (1.71, 0.79, 15.02 ppm): 8 chemical-shift based assignments, quality = 0.848, support = 3.44, residual support = 117.1: O T QG1 ILE 56 - QD1 ILE 56 1.91 +/- 0.01 99.929% * 98.9931% (0.85 10.00 3.44 117.13) = 100.000% kept HD2 LYS+ 111 - QD1 ILE 56 7.03 +/- 0.38 0.042% * 0.0341% (0.29 1.00 0.02 2.27) = 0.000% HB3 MET 92 - QD1 ILE 56 7.87 +/- 0.28 0.021% * 0.0454% (0.39 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 ILE 56 13.69 +/- 0.44 0.001% * 0.6249% (0.54 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 ILE 56 10.24 +/- 0.84 0.005% * 0.0844% (0.72 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 ILE 56 12.67 +/- 0.31 0.001% * 0.0414% (0.36 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 ILE 56 14.73 +/- 0.59 0.000% * 0.0884% (0.76 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 56 15.65 +/- 0.71 0.000% * 0.0884% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.09 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 = 3.9, residual support = 117.1: O T HB ILE 56 - QD1 ILE 56 2.51 +/- 0.13 99.460% * 98.1990% (0.72 10.00 3.90 117.13) = 99.999% kept HB3 PRO 58 - QD1 ILE 56 6.38 +/- 0.39 0.433% * 0.1152% (0.85 1.00 0.02 0.02) = 0.001% HB2 MET 92 - QD1 ILE 56 9.22 +/- 0.33 0.042% * 0.1274% (0.94 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 ILE 56 8.80 +/- 0.47 0.059% * 0.0438% (0.32 1.00 0.02 0.02) = 0.000% T HB3 GLN 30 - QD1 ILE 56 17.44 +/- 0.50 0.001% * 1.2736% (0.94 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 ILE 56 14.29 +/- 0.74 0.003% * 0.0320% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 56 16.11 +/- 0.50 0.001% * 0.0397% (0.29 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 56 21.89 +/- 0.61 0.000% * 0.1152% (0.85 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 ILE 56 18.81 +/- 0.55 0.001% * 0.0254% (0.19 1.00 0.02 0.02) = 0.000% HG3 MET 11 - QD1 ILE 56 27.42 +/- 2.53 0.000% * 0.0286% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.11 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 = 1.82, residual support = 8.57: T HA LYS+ 112 - QD1 ILE 56 3.05 +/- 0.30 99.739% * 99.8485% (0.79 10.00 1.82 8.57) = 100.000% kept HB THR 46 - QD1 ILE 56 8.64 +/- 0.29 0.219% * 0.0406% (0.29 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - QD1 ILE 56 11.75 +/- 0.65 0.040% * 0.0744% (0.54 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 ILE 56 19.40 +/- 0.81 0.002% * 0.0365% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 1 structures by 0.08 A, kept. Peak 2691 (4.46, 0.79, 15.02 ppm): 6 chemical-shift based assignments, quality = 0.925, support = 3.01, residual support = 6.9: HA ALA 110 - QD1 ILE 56 2.90 +/- 0.33 92.376% * 48.9326% (0.94 2.96 6.23) = 93.080% kept HA PHE 55 - QD1 ILE 56 4.70 +/- 0.38 6.656% * 50.4686% (0.76 3.78 15.97) = 6.918% kept HA VAL 107 - QD1 ILE 56 6.50 +/- 0.48 0.899% * 0.1253% (0.36 0.02 0.02) = 0.002% HA GLN 90 - QD1 ILE 56 13.12 +/- 0.51 0.013% * 0.3159% (0.89 0.02 0.02) = 0.000% HA VAL 42 - QD1 ILE 56 11.32 +/- 0.50 0.032% * 0.0743% (0.21 0.02 0.02) = 0.000% HA ALA 91 - QD1 ILE 56 11.72 +/- 0.70 0.025% * 0.0833% (0.24 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.08 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 10.66 +/- 0.56 100.000% *100.0000% (0.82 0.02 0.02) = 100.000% kept Distance limit 3.26 A violated in 20 structures by 7.41 A, eliminated. Peak unassigned. Peak 2693 (7.23, 0.79, 15.02 ppm): 3 chemical-shift based assignments, quality = 0.292, support = 0.882, residual support = 17.8: HN PHE 59 - QD1 ILE 56 3.58 +/- 0.38 99.816% * 88.3793% (0.29 0.88 17.80) = 99.988% kept HN HIS 122 - QD1 ILE 56 10.58 +/- 0.41 0.171% * 5.6297% (0.82 0.02 0.02) = 0.011% HH2 TRP 87 - QD1 ILE 56 16.41 +/- 0.55 0.012% * 5.9911% (0.87 0.02 0.02) = 0.001% Distance limit 3.35 A violated in 3 structures by 0.31 A, kept. Peak 2694 (7.39, 0.79, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.422, support = 0.02, residual support = 24.6: HN ALA 57 - QD1 ILE 56 4.20 +/- 0.24 96.808% * 20.7175% (0.42 0.02 25.28) = 97.219% kept HE21 GLN 116 - QD1 ILE 56 7.79 +/- 0.55 3.114% * 17.3432% (0.36 0.02 0.02) = 2.618% kept HE21 GLN 90 - QD1 ILE 56 15.25 +/- 1.73 0.073% * 44.5961% (0.91 0.02 0.02) = 0.159% HD21 ASN 35 - QD1 ILE 56 22.41 +/- 0.96 0.005% * 17.3432% (0.36 0.02 0.02) = 0.004% Distance limit 3.69 A violated in 8 structures by 0.50 A, eliminated. Peak unassigned. Peak 2695 (7.61, 0.79, 15.02 ppm): 5 chemical-shift based assignments, quality = 0.236, support = 4.58, residual support = 117.1: HN ILE 56 - QD1 ILE 56 3.43 +/- 0.25 96.181% * 95.2416% (0.24 4.58 117.13) = 99.965% kept QE PHE 60 - QD1 ILE 56 7.65 +/- 1.51 2.669% * 0.9442% (0.54 0.02 0.02) = 0.028% HN LEU 63 - QD1 ILE 56 7.53 +/- 0.50 1.136% * 0.5689% (0.32 0.02 0.02) = 0.007% HZ2 TRP 87 - QD1 ILE 56 15.98 +/- 0.50 0.011% * 1.6677% (0.95 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 ILE 56 19.31 +/- 0.57 0.003% * 1.5776% (0.89 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 1 structures by 0.11 A, kept. Peak 2696 (8.51, 0.79, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.498, support = 1.74, residual support = 8.57: HN LYS+ 112 - QD1 ILE 56 4.07 +/- 0.23 99.672% * 97.4190% (0.50 1.74 8.57) = 99.998% kept HN VAL 75 - QD1 ILE 56 11.13 +/- 0.31 0.265% * 0.4746% (0.21 0.02 0.02) = 0.001% HN ASP- 78 - QD1 ILE 56 14.08 +/- 0.39 0.062% * 1.3791% (0.61 0.02 0.02) = 0.001% HN MET 11 - QD1 ILE 56 28.22 +/- 2.31 0.002% * 0.7272% (0.32 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 6 structures by 0.49 A, kept. Peak 2697 (3.18, 1.72, 31.79 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 2.25, residual support = 17.8: T HB3 PHE 59 - QG1 ILE 56 3.52 +/- 0.37 84.070% * 99.8494% (0.38 10.00 2.25 17.80) = 99.971% kept HB2 PHE 95 - QG1 ILE 56 4.87 +/- 0.51 15.930% * 0.1506% (0.57 1.00 0.02 0.84) = 0.029% Distance limit 3.54 A violated in 0 structures by 0.11 A, kept. Peak 2698 (3.35, 1.72, 31.79 ppm): 6 chemical-shift based assignments, quality = 0.35, support = 2.31, residual support = 17.7: T HB2 PHE 59 - QG1 ILE 56 3.33 +/- 0.29 87.093% * 73.3184% (0.34 10.00 2.25 17.80) = 96.707% kept QB PHE 55 - QG1 ILE 56 5.12 +/- 0.42 8.339% * 25.9818% (0.61 1.00 3.99 15.97) = 3.281% kept HD3 PRO 93 - QG1 ILE 56 6.14 +/- 0.51 2.478% * 0.1561% (0.73 1.00 0.02 0.02) = 0.006% HB3 CYS 53 - QG1 ILE 56 6.35 +/- 0.43 1.947% * 0.1928% (0.90 1.00 0.02 0.02) = 0.006% HD2 ARG+ 54 - QG1 ILE 56 9.92 +/- 0.39 0.134% * 0.2033% (0.95 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - QG1 ILE 56 15.82 +/- 0.65 0.008% * 0.1476% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.93 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 11.47 +/- 0.58 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 3.80 A violated in 20 structures by 7.67 A, eliminated. Peak unassigned. Peak 2700 (7.21, 1.72, 31.79 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 1.74, residual support = 17.8: QD PHE 59 - QG1 ILE 56 3.74 +/- 0.47 99.843% * 95.9861% (0.34 1.74 17.80) = 99.998% kept HN HIS 122 - QG1 ILE 56 11.63 +/- 0.39 0.126% * 1.3319% (0.41 0.02 0.02) = 0.002% HH2 TRP 87 - QG1 ILE 56 15.88 +/- 0.52 0.020% * 1.5769% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - QG1 ILE 56 17.28 +/- 0.59 0.012% * 1.1051% (0.34 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.27 A, kept. Peak 2701 (7.61, 4.38, 60.23 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 5.05, residual support = 117.1: O HN ILE 56 - HA ILE 56 2.92 +/- 0.01 99.433% * 95.6642% (0.25 5.05 117.13) = 99.996% kept QE PHE 60 - HA ILE 56 8.20 +/- 1.49 0.385% * 0.8603% (0.57 0.02 0.02) = 0.003% HN LEU 63 - HA ILE 56 8.41 +/- 0.35 0.180% * 0.5184% (0.34 0.02 0.02) = 0.001% HZ2 TRP 87 - HA ILE 56 19.27 +/- 0.48 0.001% * 1.5196% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HA ILE 56 22.76 +/- 0.70 0.000% * 1.4375% (0.95 0.02 0.02) = 0.000% Distance limit 3.27 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 = 5.07, residual support = 25.3: T HD2 PRO 58 - QB ALA 57 2.20 +/- 0.14 93.731% * 98.8080% (0.95 10.00 5.07 25.26) = 99.998% kept HB2 CYS 53 - QB ALA 57 3.98 +/- 0.78 6.269% * 0.0356% (0.34 1.00 0.02 0.02) = 0.002% T HA VAL 83 - QB ALA 57 17.54 +/- 0.75 0.000% * 1.0238% (0.98 10.00 0.02 0.02) = 0.000% HA GLU- 100 - QB ALA 57 21.28 +/- 0.64 0.000% * 0.1035% (0.99 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QB ALA 57 21.80 +/- 0.45 0.000% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.79 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 = 4.58, residual support = 23.2: O HN ALA 57 - QB ALA 57 2.19 +/- 0.26 99.987% * 93.7133% (0.18 4.58 23.21) = 100.000% kept HE21 GLN 17 - QB ALA 57 12.56 +/- 1.81 0.004% * 1.6962% (0.73 0.02 0.02) = 0.000% HN ALA 120 - QB ALA 57 13.24 +/- 0.33 0.003% * 1.3225% (0.57 0.02 0.02) = 0.000% HE21 GLN 116 - QB ALA 57 12.24 +/- 0.87 0.004% * 0.5201% (0.22 0.02 0.02) = 0.000% HN ALA 124 - QB ALA 57 17.05 +/- 0.80 0.001% * 1.9511% (0.84 0.02 0.02) = 0.000% HN LEU 123 - QB ALA 57 15.39 +/- 0.45 0.001% * 0.7968% (0.34 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.02 A, kept. Peak 2704 (7.42, 4.26, 57.40 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 4.21, residual support = 23.2: O HN ALA 57 - HA ALA 57 2.86 +/- 0.06 99.973% * 98.1365% (0.57 4.21 23.21) = 100.000% kept HE21 GLN 116 - HA ALA 57 13.55 +/- 0.96 0.010% * 0.5322% (0.65 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 57 14.27 +/- 0.36 0.007% * 0.7939% (0.97 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 57 14.73 +/- 1.93 0.008% * 0.2287% (0.28 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 57 18.95 +/- 0.94 0.001% * 0.3087% (0.38 0.02 0.02) = 0.000% Distance limit 3.23 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 = 23.2: O T QB ALA 57 - HA ALA 57 2.13 +/- 0.01 99.815% * 98.9094% (0.53 10.00 2.81 23.21) = 100.000% kept HD2 LYS+ 74 - HA ALA 57 6.72 +/- 0.58 0.120% * 0.1570% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA ALA 57 7.60 +/- 0.52 0.053% * 0.0329% (0.18 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA ALA 57 10.28 +/- 0.79 0.010% * 0.1686% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA ALA 57 16.23 +/- 0.30 0.001% * 0.1735% (0.92 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA ALA 57 17.29 +/- 0.80 0.000% * 0.1570% (0.84 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA ALA 57 15.78 +/- 0.37 0.001% * 0.0915% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA ALA 57 17.60 +/- 0.50 0.000% * 0.0469% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA ALA 57 17.24 +/- 0.59 0.000% * 0.0290% (0.15 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA ALA 57 19.73 +/- 1.20 0.000% * 0.0469% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HA ALA 57 24.75 +/- 0.50 0.000% * 0.1291% (0.69 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA ALA 57 22.31 +/- 0.93 0.000% * 0.0580% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2706 (8.06, 2.35, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.24, support = 0.02, residual support = 0.02: HN CYS 53 - HB2 PRO 58 11.71 +/- 0.45 94.913% * 5.7685% (0.15 0.02 0.02) = 83.833% kept HN SER 85 - HB2 PRO 58 24.51 +/- 0.60 1.156% * 29.9364% (0.80 0.02 0.02) = 5.298% kept HN GLN 32 - HB2 PRO 58 26.17 +/- 0.86 0.782% * 37.3861% (1.00 0.02 0.02) = 4.479% kept HN ALA 34 - HB2 PRO 58 23.73 +/- 0.81 1.408% * 15.3699% (0.41 0.02 0.02) = 3.315% kept HN LEU 80 - HB2 PRO 58 23.00 +/- 1.10 1.741% * 11.5391% (0.31 0.02 0.02) = 3.076% kept Distance limit 3.81 A violated in 20 structures by 7.80 A, eliminated. Peak unassigned. Peak 2707 (7.26, 1.89, 31.07 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 6.27, residual support = 37.6: O HN PHE 59 - HB3 PRO 58 4.04 +/- 0.36 95.504% * 98.9628% (0.61 6.27 37.64) = 99.990% kept QD PHE 60 - HB3 PRO 58 7.60 +/- 0.99 3.119% * 0.1209% (0.23 0.02 0.02) = 0.004% QE PHE 59 - HB3 PRO 58 9.11 +/- 0.66 0.846% * 0.4309% (0.83 0.02 37.64) = 0.004% HN LYS+ 66 - HB3 PRO 58 9.91 +/- 0.47 0.485% * 0.3323% (0.64 0.02 0.02) = 0.002% HN HIS 122 - HB3 PRO 58 14.66 +/- 0.83 0.043% * 0.0860% (0.17 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PRO 58 23.70 +/- 0.69 0.003% * 0.0671% (0.13 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.34 A, kept. Peak 2708 (3.81, 1.98, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.39, residual support = 144.6: O HD2 PRO 58 - HG3 PRO 58 2.30 +/- 0.00 99.972% * 98.9950% (0.95 5.39 144.64) = 100.000% kept HB2 CYS 53 - HG3 PRO 58 9.14 +/- 0.63 0.028% * 0.1323% (0.34 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 58 24.78 +/- 0.62 0.000% * 0.3803% (0.98 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 58 26.66 +/- 0.62 0.000% * 0.3845% (0.99 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 58 27.61 +/- 0.43 0.000% * 0.1079% (0.28 0.02 0.02) = 0.000% Distance limit 3.17 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 = 144.6: O HA PRO 58 - HG3 PRO 58 3.88 +/- 0.00 99.821% * 96.9581% (0.76 4.50 144.64) = 99.999% kept HA THR 46 - HG3 PRO 58 12.26 +/- 0.84 0.115% * 0.5442% (0.97 0.02 0.02) = 0.001% HA GLN 17 - HG3 PRO 58 14.51 +/- 0.58 0.038% * 0.5205% (0.92 0.02 0.02) = 0.000% HA VAL 42 - HG3 PRO 58 16.79 +/- 0.44 0.015% * 0.2116% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 58 20.21 +/- 0.42 0.005% * 0.4515% (0.80 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 58 21.90 +/- 0.38 0.003% * 0.3420% (0.61 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 58 25.70 +/- 1.79 0.001% * 0.4515% (0.80 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 58 29.16 +/- 0.59 0.001% * 0.5205% (0.92 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.30 A, kept. Peak 2710 (7.42, 3.81, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.536, support = 5.63, residual support = 25.3: HN ALA 57 - HD2 PRO 58 1.84 +/- 0.29 99.997% * 98.5995% (0.54 5.63 25.26) = 100.000% kept HE21 GLN 116 - HD2 PRO 58 12.25 +/- 1.12 0.002% * 0.3999% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 58 13.82 +/- 0.41 0.001% * 0.5966% (0.91 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 58 16.62 +/- 1.97 0.000% * 0.1719% (0.26 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 58 18.89 +/- 0.94 0.000% * 0.2320% (0.36 0.02 0.02) = 0.000% Distance limit 3.38 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 = 144.6: O HA PRO 58 - HD3 PRO 58 3.98 +/- 0.00 97.990% * 97.7769% (0.72 6.52 144.64) = 99.998% kept HA THR 46 - HD3 PRO 58 9.85 +/- 0.65 0.464% * 0.3786% (0.91 0.02 0.02) = 0.002% HA GLN 17 - HD3 PRO 58 13.90 +/- 0.60 0.056% * 0.3621% (0.87 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 68 9.62 +/- 0.87 0.568% * 0.0160% (0.04 0.02 0.02) = 0.000% HA VAL 42 - HD3 PRO 58 14.49 +/- 0.46 0.043% * 0.1472% (0.36 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 68 10.74 +/- 0.77 0.280% * 0.0139% (0.03 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 68 11.06 +/- 1.42 0.314% * 0.0105% (0.03 0.02 0.02) = 0.000% HA GLU- 15 - HD3 PRO 58 19.33 +/- 0.34 0.007% * 0.3141% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HD3 PRO 58 19.98 +/- 0.40 0.006% * 0.2379% (0.57 0.02 0.02) = 0.000% HA VAL 42 - HD2 PRO 68 12.37 +/- 1.41 0.148% * 0.0065% (0.02 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 68 15.40 +/- 1.97 0.042% * 0.0139% (0.03 0.02 0.02) = 0.000% HA SER 13 - HD3 PRO 58 25.10 +/- 1.65 0.002% * 0.3141% (0.76 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 68 15.08 +/- 0.90 0.035% * 0.0160% (0.04 0.02 0.02) = 0.000% HA PRO 58 - HD2 PRO 68 14.73 +/- 0.32 0.038% * 0.0133% (0.03 0.02 0.02) = 0.000% HA SER 37 - HD3 PRO 58 27.50 +/- 0.57 0.001% * 0.3621% (0.87 0.02 0.02) = 0.000% HA THR 46 - HD2 PRO 68 21.79 +/- 0.95 0.004% * 0.0168% (0.04 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.33 A, kept. Peak 2712 (7.42, 3.72, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.536, support = 3.96, residual support = 25.3: HN ALA 57 - HD3 PRO 58 1.91 +/- 0.15 99.957% * 97.9094% (0.54 3.96 25.26) = 100.000% kept HE21 GLN 116 - HD3 PRO 58 10.87 +/- 1.02 0.004% * 0.5657% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD3 PRO 58 12.27 +/- 0.38 0.002% * 0.8439% (0.91 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 68 8.35 +/- 1.36 0.034% * 0.0145% (0.02 0.02 0.02) = 0.000% HE21 GLN 17 - HD3 PRO 58 16.97 +/- 1.83 0.000% * 0.2431% (0.26 0.02 0.02) = 0.000% HN ALA 124 - HD3 PRO 58 17.74 +/- 0.90 0.000% * 0.3282% (0.36 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 68 13.57 +/- 1.14 0.001% * 0.0374% (0.04 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 68 13.05 +/- 1.52 0.001% * 0.0108% (0.01 0.02 0.02) = 0.000% HE21 GLN 116 - HD2 PRO 68 15.04 +/- 1.66 0.001% * 0.0250% (0.03 0.02 0.02) = 0.000% HN ALA 57 - HD2 PRO 68 18.51 +/- 0.42 0.000% * 0.0219% (0.02 0.02 0.02) = 0.000% Distance limit 3.40 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 = 25.3: QB ALA 57 - HD3 PRO 58 3.33 +/- 0.13 99.222% * 96.7335% (0.87 3.30 25.26) = 99.998% kept HD2 LYS+ 74 - HD3 PRO 58 10.16 +/- 0.69 0.141% * 0.6298% (0.94 0.02 0.02) = 0.001% QD LYS+ 65 - HD3 PRO 58 10.79 +/- 0.82 0.096% * 0.3093% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD3 PRO 58 13.68 +/- 0.53 0.022% * 0.5698% (0.85 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD3 PRO 58 14.99 +/- 0.16 0.012% * 0.3343% (0.50 0.02 0.02) = 0.000% QD LYS+ 65 - HD2 PRO 68 9.35 +/- 1.08 0.272% * 0.0137% (0.02 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 PRO 58 15.92 +/- 0.59 0.009% * 0.4110% (0.61 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 68 10.34 +/- 1.04 0.148% * 0.0182% (0.03 0.02 0.02) = 0.000% HB VAL 83 - HD3 PRO 58 20.29 +/- 0.68 0.002% * 0.2612% (0.39 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 PRO 58 22.13 +/- 1.31 0.001% * 0.4110% (0.61 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 68 14.27 +/- 1.80 0.021% * 0.0182% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 68 14.02 +/- 1.44 0.025% * 0.0148% (0.02 0.02 0.02) = 0.000% QB ALA 57 - HD2 PRO 68 15.48 +/- 0.25 0.010% * 0.0260% (0.04 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 PRO 68 16.26 +/- 1.41 0.009% * 0.0279% (0.04 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 PRO 58 26.12 +/- 0.46 0.000% * 0.1767% (0.26 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 PRO 68 16.11 +/- 1.18 0.009% * 0.0078% (0.01 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 68 25.61 +/- 1.18 0.001% * 0.0252% (0.04 0.02 0.02) = 0.000% HB VAL 83 - HD2 PRO 68 24.56 +/- 1.08 0.001% * 0.0116% (0.02 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.25 A, kept. Peak 2714 (1.64, 3.81, 50.93 ppm): 9 chemical-shift based assignments, quality = 0.873, support = 5.07, residual support = 25.3: T QB ALA 57 - HD2 PRO 58 2.20 +/- 0.14 99.977% * 97.4262% (0.87 10.00 5.07 25.26) = 100.000% kept T HD2 LYS+ 74 - HD2 PRO 58 10.37 +/- 0.65 0.011% * 1.0461% (0.94 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 PRO 58 10.53 +/- 0.83 0.010% * 0.5137% (0.46 10.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 58 14.99 +/- 0.59 0.001% * 0.0947% (0.85 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HD2 PRO 58 20.87 +/- 0.82 0.000% * 0.4339% (0.39 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 58 17.17 +/- 0.63 0.000% * 0.0683% (0.61 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 58 16.64 +/- 0.16 0.001% * 0.0555% (0.50 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 PRO 58 27.13 +/- 0.42 0.000% * 0.2934% (0.26 10.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 58 22.54 +/- 1.33 0.000% * 0.0683% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 2715 (3.81, 3.72, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.895, support = 7.73, residual support = 144.6: O T HD2 PRO 58 - HD3 PRO 58 1.75 +/- 0.00 99.978% * 99.6708% (0.89 10.00 7.73 144.64) = 100.000% kept HB2 CYS 53 - HD3 PRO 58 7.34 +/- 0.59 0.021% * 0.0359% (0.32 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HD2 PRO 68 18.16 +/- 0.29 0.000% * 0.0441% (0.04 10.00 0.02 0.02) = 0.000% HA VAL 83 - HD3 PRO 58 22.04 +/- 0.54 0.000% * 0.1033% (0.93 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HD3 PRO 58 24.64 +/- 0.63 0.000% * 0.1044% (0.94 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HD2 PRO 68 15.09 +/- 1.29 0.000% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD2 PRO 68 15.29 +/- 1.18 0.000% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 58 25.65 +/- 0.46 0.000% * 0.0293% (0.26 1.00 0.02 0.02) = 0.000% HA VAL 83 - HD2 PRO 68 25.82 +/- 1.25 0.000% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HD2 PRO 68 22.17 +/- 0.86 0.000% * 0.0016% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2716 (3.72, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 7.73, residual support = 144.6: O T HD3 PRO 58 - HD2 PRO 58 1.75 +/- 0.00 99.989% * 99.5891% (0.95 10.00 7.73 144.64) = 100.000% kept HA ALA 61 - HD2 PRO 58 8.12 +/- 0.27 0.010% * 0.0446% (0.42 1.00 0.02 1.01) = 0.000% T HD2 PRO 68 - HD2 PRO 58 18.16 +/- 0.29 0.000% * 0.2769% (0.26 10.00 0.02 0.02) = 0.000% HA VAL 75 - HD2 PRO 58 15.62 +/- 0.73 0.000% * 0.0893% (0.85 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2717 (7.24, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.62, residual support = 37.6: HN PHE 59 - HD2 PRO 58 3.67 +/- 0.02 99.419% * 99.0654% (0.69 6.62 37.64) = 99.999% kept QE PHE 59 - HD2 PRO 58 8.83 +/- 0.45 0.563% * 0.1406% (0.32 0.02 37.64) = 0.001% HN HIS 122 - HD2 PRO 58 15.86 +/- 0.28 0.015% * 0.4040% (0.93 0.02 0.02) = 0.000% HH2 TRP 87 - HD2 PRO 58 22.37 +/- 0.77 0.002% * 0.3899% (0.89 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2718 (1.74, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 2.25, residual support = 17.8: T QG1 ILE 56 - HB3 PHE 59 3.52 +/- 0.37 99.977% * 99.6917% (0.53 10.00 2.25 17.80) = 100.000% kept HB ILE 89 - HB3 PHE 59 16.05 +/- 0.37 0.012% * 0.1857% (0.98 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 PHE 59 16.76 +/- 0.80 0.011% * 0.1226% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.12 A, kept. Peak 2719 (2.43, 3.16, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.491, support = 0.587, residual support = 5.11: HB3 ASP- 62 - HB3 PHE 59 5.94 +/- 0.53 17.617% * 68.2631% (0.45 0.75 6.51) = 74.355% kept QE LYS+ 112 - HB3 PHE 59 4.71 +/- 1.41 72.153% * 3.2512% (0.80 0.02 0.02) = 14.504% kept HB VAL 107 - HB3 PHE 59 6.26 +/- 0.48 10.104% * 17.7940% (0.38 0.23 2.41) = 11.116% kept HB3 PHE 45 - HB3 PHE 59 12.90 +/- 0.36 0.117% * 3.2512% (0.80 0.02 0.02) = 0.024% HB3 ASP- 86 - HB3 PHE 59 21.03 +/- 0.53 0.006% * 3.5220% (0.87 0.02 0.02) = 0.001% HG2 GLU- 29 - HB3 PHE 59 26.14 +/- 1.02 0.002% * 3.9184% (0.97 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 3 structures by 0.33 A, kept. Peak 2720 (1.75, 3.32, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 2.25, residual support = 17.8: T QG1 ILE 56 - HB2 PHE 59 3.33 +/- 0.29 99.919% * 99.0024% (0.18 10.00 2.25 17.80) = 100.000% kept HB VAL 43 - HB2 PHE 59 12.08 +/- 0.82 0.053% * 0.1928% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 89 - HB2 PHE 59 15.26 +/- 0.84 0.012% * 0.3657% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB2 PHE 59 16.66 +/- 0.90 0.008% * 0.1410% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 PHE 59 17.35 +/- 0.79 0.006% * 0.1410% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HB2 PHE 59 19.80 +/- 1.20 0.002% * 0.1572% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.05 A, kept. Peak 2721 (7.23, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 4.98, residual support = 55.0: O HN PHE 59 - HB3 PHE 59 2.49 +/- 0.30 99.974% * 97.7219% (0.31 4.98 54.98) = 100.000% kept HN HIS 122 - HB3 PHE 59 10.51 +/- 0.34 0.026% * 1.1036% (0.87 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PHE 59 18.98 +/- 0.66 0.001% * 1.1745% (0.92 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.02 A, kept. Peak 2723 (7.25, 3.32, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.37, residual support = 55.0: O HN PHE 59 - HB2 PHE 59 2.29 +/- 0.26 97.785% * 98.9843% (1.00 4.37 54.98) = 99.992% kept QE PHE 59 - HB2 PHE 59 4.48 +/- 0.02 2.183% * 0.3628% (0.80 0.02 54.98) = 0.008% HN HIS 122 - HB2 PHE 59 11.07 +/- 0.57 0.014% * 0.2748% (0.61 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 PHE 59 10.12 +/- 0.27 0.018% * 0.1398% (0.31 0.02 0.02) = 0.000% HH2 TRP 87 - HB2 PHE 59 18.32 +/- 0.84 0.000% * 0.2383% (0.53 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 2724 (2.65, 4.35, 60.90 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 1.5, residual support = 6.51: HB2 ASP- 62 - HA PHE 59 3.38 +/- 0.25 99.847% * 97.0773% (0.99 1.00 1.50 6.51) = 99.997% kept T QB ASP- 113 - HA PHE 59 10.84 +/- 0.49 0.105% * 2.2871% (0.18 10.00 0.02 0.02) = 0.002% HB2 PRO 52 - HA PHE 59 12.45 +/- 0.96 0.048% * 0.6357% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.05 A, kept. Peak 2725 (2.48, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 2.96, residual support = 6.51: HB3 ASP- 62 - HA PHE 59 3.66 +/- 0.59 96.189% * 85.4423% (0.18 1.00 2.96 6.51) = 99.946% kept HG3 GLN 116 - HA PHE 59 7.07 +/- 1.06 3.767% * 1.1256% (0.34 1.00 0.02 0.02) = 0.052% T HB3 TRP 87 - HA PHE 59 17.19 +/- 0.56 0.012% * 9.1744% (0.28 10.00 0.02 0.02) = 0.001% HG3 MET 96 - HA PHE 59 14.50 +/- 0.52 0.032% * 1.7360% (0.53 1.00 0.02 0.02) = 0.001% HG2 GLU- 36 - HA PHE 59 25.89 +/- 1.62 0.001% * 2.5217% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.18 A, kept. Peak 2726 (7.25, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 0.992, support = 4.82, residual support = 54.5: O HN PHE 59 - HA PHE 59 2.72 +/- 0.03 97.019% * 77.7750% (1.00 4.86 54.98) = 99.204% kept QE PHE 59 - HA PHE 59 4.98 +/- 0.24 2.780% * 21.7637% (0.80 1.70 54.98) = 0.796% HN LYS+ 66 - HA PHE 59 8.01 +/- 0.32 0.153% * 0.0988% (0.31 0.02 0.02) = 0.000% HN HIS 122 - HA PHE 59 9.75 +/- 0.39 0.047% * 0.1941% (0.61 0.02 0.02) = 0.000% HH2 TRP 87 - HA PHE 59 19.81 +/- 0.60 0.001% * 0.1684% (0.53 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2727 (8.20, 3.16, 39.73 ppm): 4 chemical-shift based assignments, quality = 0.606, support = 3.97, residual support = 16.1: HN PHE 60 - HB3 PHE 59 3.65 +/- 0.36 91.388% * 98.7439% (0.61 3.97 16.05) = 99.985% kept HN GLN 116 - HB3 PHE 59 5.89 +/- 0.61 7.675% * 0.1437% (0.18 0.02 0.02) = 0.012% HN THR 118 - HB3 PHE 59 8.09 +/- 0.43 0.934% * 0.3080% (0.38 0.02 9.65) = 0.003% HN GLU- 15 - HB3 PHE 59 20.25 +/- 0.80 0.003% * 0.8044% (0.98 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.13 A, kept. Peak 2729 (7.28, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.964, support = 3.78, residual support = 66.0: QD PHE 60 - HA PHE 60 3.12 +/- 0.46 64.371% * 91.4230% (1.00 3.90 68.31) = 95.519% kept QE PHE 59 - HA PHE 60 3.82 +/- 1.16 35.108% * 7.8589% (0.25 1.34 16.05) = 4.478% kept HN LYS+ 66 - HA PHE 60 7.05 +/- 0.22 0.520% * 0.3415% (0.73 0.02 0.02) = 0.003% HN LYS+ 81 - HA PHE 60 20.18 +/- 0.60 0.001% * 0.3766% (0.80 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.05 A, kept. Peak 2730 (8.20, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.63, residual support = 68.3: O HN PHE 60 - HA PHE 60 2.85 +/- 0.02 99.911% * 98.9220% (0.61 4.63 68.31) = 100.000% kept HN THR 118 - HA PHE 60 10.70 +/- 0.41 0.036% * 0.2643% (0.38 0.02 0.02) = 0.000% HN GLN 116 - HA PHE 60 10.24 +/- 0.43 0.048% * 0.1233% (0.18 0.02 0.02) = 0.000% HN GLU- 15 - HA PHE 60 15.30 +/- 0.73 0.004% * 0.6903% (0.98 0.02 0.02) = 0.000% Distance limit 3.50 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 = 4.98, residual support = 41.9: O HN ALA 61 - HA PHE 60 3.62 +/- 0.02 99.931% * 98.3439% (0.84 4.98 41.87) = 100.000% kept HN ALA 91 - HA PHE 60 16.69 +/- 0.62 0.011% * 0.4239% (0.90 0.02 0.02) = 0.000% HD1 TRP 87 - HA PHE 60 15.01 +/- 0.42 0.020% * 0.2119% (0.45 0.02 0.02) = 0.000% HE3 TRP 87 - HA PHE 60 15.50 +/- 0.57 0.017% * 0.2487% (0.53 0.02 0.02) = 0.000% HN TRP 27 - HA PHE 60 17.60 +/- 0.61 0.008% * 0.4685% (0.99 0.02 0.02) = 0.000% HN THR 39 - HA PHE 60 16.79 +/- 0.37 0.010% * 0.2301% (0.49 0.02 0.02) = 0.000% HN GLU- 36 - HA PHE 60 19.89 +/- 0.58 0.004% * 0.0729% (0.15 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2732 (4.29, 3.40, 40.02 ppm): 12 chemical-shift based assignments, quality = 0.176, support = 0.731, residual support = 0.729: HA ALA 57 - HB2 PHE 60 4.10 +/- 0.56 86.382% * 42.7977% (0.15 0.75 0.73) = 97.367% kept HA ASP- 44 - HB2 PHE 60 6.02 +/- 0.70 13.387% * 7.3803% (1.00 0.02 0.67) = 2.602% kept HB THR 77 - HB2 PHE 60 14.35 +/- 0.67 0.055% * 7.2502% (0.98 0.02 0.02) = 0.010% HA ILE 103 - HB2 PHE 60 15.23 +/- 0.77 0.043% * 6.8280% (0.92 0.02 0.02) = 0.008% HA1 GLY 51 - HB2 PHE 60 14.54 +/- 0.59 0.049% * 2.7761% (0.38 0.02 0.02) = 0.004% HA SER 85 - HB2 PHE 60 18.59 +/- 0.64 0.012% * 7.2502% (0.98 0.02 0.02) = 0.002% HA GLU- 14 - HB2 PHE 60 17.34 +/- 1.48 0.025% * 3.0409% (0.41 0.02 0.02) = 0.002% HA THR 39 - HB2 PHE 60 17.81 +/- 0.44 0.017% * 3.6004% (0.49 0.02 0.02) = 0.002% HA GLU- 79 - HB2 PHE 60 17.94 +/- 0.50 0.015% * 4.1877% (0.57 0.02 0.02) = 0.002% HA ASP- 86 - HB2 PHE 60 19.74 +/- 0.72 0.009% * 3.6004% (0.49 0.02 0.02) = 0.001% HA MET 11 - HB2 PHE 60 25.25 +/- 2.54 0.002% * 7.3967% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 PHE 60 23.42 +/- 1.67 0.004% * 3.8916% (0.53 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 3 structures by 0.33 A, kept. Not enough quality. Peak unassigned. Peak 2733 (7.30, 3.40, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 3.76, residual support = 68.3: O QD PHE 60 - HB2 PHE 60 2.40 +/- 0.08 99.934% * 98.8200% (0.76 3.76 68.31) = 100.000% kept HN LYS+ 66 - HB2 PHE 60 9.10 +/- 0.41 0.034% * 0.1911% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HB2 PHE 60 9.61 +/- 0.70 0.027% * 0.1361% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 PHE 60 12.81 +/- 0.50 0.004% * 0.1714% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 PHE 60 18.40 +/- 0.55 0.001% * 0.6814% (0.99 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2734 (7.74, 3.40, 40.02 ppm): 8 chemical-shift based assignments, quality = 0.375, support = 4.91, residual support = 41.9: HN ALA 61 - HB2 PHE 60 2.93 +/- 0.48 99.959% * 95.7466% (0.38 4.91 41.87) = 100.000% kept HD1 TRP 87 - HB2 PHE 60 14.21 +/- 0.65 0.013% * 0.9325% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HB2 PHE 60 15.13 +/- 0.82 0.008% * 0.4662% (0.45 0.02 0.02) = 0.000% HN TRP 27 - HB2 PHE 60 16.67 +/- 0.53 0.004% * 0.8326% (0.80 0.02 0.02) = 0.000% HN THR 39 - HB2 PHE 60 18.43 +/- 0.46 0.002% * 0.9599% (0.92 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 PHE 60 15.57 +/- 0.96 0.009% * 0.1604% (0.15 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 PHE 60 18.18 +/- 0.86 0.003% * 0.3547% (0.34 0.02 0.02) = 0.000% HN GLU- 36 - HB2 PHE 60 20.91 +/- 0.64 0.001% * 0.5471% (0.53 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.03 A, kept. Peak 2735 (8.20, 3.40, 40.02 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.5, residual support = 68.3: O HN PHE 60 - HB2 PHE 60 2.27 +/- 0.39 99.983% * 98.8907% (0.61 4.50 68.31) = 100.000% kept HN GLU- 15 - HB2 PHE 60 15.91 +/- 1.23 0.003% * 0.7104% (0.98 0.02 0.02) = 0.000% HN THR 118 - HB2 PHE 60 12.20 +/- 0.83 0.006% * 0.2720% (0.38 0.02 0.02) = 0.000% HN GLN 116 - HB2 PHE 60 11.19 +/- 0.87 0.009% * 0.1269% (0.18 0.02 0.02) = 0.000% Distance limit 3.16 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 = 3.15, residual support = 11.3: T QD1 LEU 63 - HA PHE 60 2.37 +/- 0.39 92.781% * 98.2281% (1.00 10.00 3.15 11.34) = 99.995% kept QD2 LEU 63 - HA PHE 60 4.40 +/- 0.65 6.776% * 0.0556% (0.57 1.00 0.02 11.34) = 0.004% QD2 LEU 115 - HA PHE 60 6.07 +/- 0.68 0.410% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HA PHE 60 10.15 +/- 0.78 0.021% * 0.9823% (1.00 10.00 0.02 0.74) = 0.000% T QD1 LEU 104 - HA PHE 60 11.73 +/- 0.54 0.008% * 0.5561% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA PHE 60 14.15 +/- 1.00 0.003% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA PHE 60 15.44 +/- 0.51 0.001% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.01 A, kept. Peak 2737 (1.35, 3.92, 62.21 ppm): 15 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 11.3: T HB2 LEU 63 - HA PHE 60 2.36 +/- 0.49 98.747% * 98.8172% (0.92 10.00 1.50 11.34) = 99.998% kept HB3 ASP- 44 - HA PHE 60 5.65 +/- 0.85 1.144% * 0.1399% (0.98 1.00 0.02 0.67) = 0.002% HB3 PRO 93 - HA PHE 60 9.49 +/- 0.39 0.042% * 0.1238% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA PHE 60 12.44 +/- 0.69 0.010% * 0.1377% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA PHE 60 13.17 +/- 1.13 0.006% * 0.1424% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 60 10.47 +/- 0.81 0.027% * 0.0220% (0.15 1.00 0.02 0.74) = 0.000% QB ALA 84 - HA PHE 60 14.13 +/- 0.41 0.004% * 0.1280% (0.90 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 60 13.26 +/- 0.37 0.006% * 0.0441% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA PHE 60 14.97 +/- 0.45 0.003% * 0.0866% (0.61 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA PHE 60 16.73 +/- 1.16 0.002% * 0.1192% (0.84 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA PHE 60 13.34 +/- 0.56 0.006% * 0.0318% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA PHE 60 15.52 +/- 0.59 0.002% * 0.0487% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA PHE 60 17.84 +/- 0.84 0.001% * 0.0980% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA PHE 60 21.08 +/- 0.44 0.000% * 0.0356% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 60 19.74 +/- 0.89 0.001% * 0.0250% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2739 (0.77, 3.74, 54.57 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 0.987, residual support = 3.42: T QG2 VAL 18 - HA ALA 61 2.68 +/- 0.52 99.656% * 93.9206% (0.34 10.00 0.99 3.42) = 99.998% kept T QG1 VAL 41 - HA ALA 61 12.33 +/- 0.82 0.015% * 4.2637% (0.76 10.00 0.02 0.02) = 0.001% QD1 ILE 56 - HA ALA 61 9.08 +/- 0.54 0.130% * 0.3384% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 73 - HA ALA 61 9.06 +/- 0.71 0.081% * 0.4839% (0.87 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA ALA 61 9.37 +/- 0.50 0.090% * 0.1391% (0.25 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA ALA 61 11.05 +/- 0.56 0.027% * 0.3159% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA ALA 61 17.67 +/- 0.95 0.002% * 0.5384% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.14 A, kept. Peak 2740 (0.42, 3.74, 54.57 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.55, residual support = 7.3: T QB ALA 64 - HA ALA 61 2.94 +/- 0.35 99.851% * 98.7496% (0.34 10.00 2.55 7.30) = 99.999% kept T QG1 VAL 75 - HA ALA 61 11.99 +/- 1.09 0.030% * 1.0865% (0.38 10.00 0.02 0.02) = 0.000% QD1 LEU 115 - HA ALA 61 9.55 +/- 0.86 0.119% * 0.1639% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.03 A, kept. Peak 2741 (6.47, 3.74, 54.57 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 0.75, residual support = 7.3: HN ALA 64 - HA ALA 61 3.67 +/- 0.15 100.000% *100.0000% (0.84 0.75 7.30) = 100.000% kept Distance limit 3.91 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 = 2.77, residual support = 18.0: O HN ALA 61 - HA ALA 61 2.79 +/- 0.03 99.993% * 92.6960% (0.38 2.77 17.98) = 100.000% kept HD1 TRP 87 - HA ALA 61 17.94 +/- 0.47 0.001% * 1.6014% (0.90 0.02 0.02) = 0.000% HN THR 39 - HA ALA 61 18.34 +/- 0.64 0.001% * 1.6483% (0.92 0.02 0.02) = 0.000% HN TRP 27 - HA ALA 61 17.97 +/- 0.61 0.001% * 1.4298% (0.80 0.02 0.02) = 0.000% HN ALA 91 - HA ALA 61 19.42 +/- 0.72 0.001% * 0.8005% (0.45 0.02 0.02) = 0.000% HN GLU- 36 - HA ALA 61 21.06 +/- 0.75 0.001% * 0.9394% (0.53 0.02 0.02) = 0.000% HN LYS+ 102 - HA ALA 61 20.09 +/- 0.97 0.001% * 0.6091% (0.34 0.02 0.02) = 0.000% HE3 TRP 87 - HA ALA 61 19.21 +/- 0.60 0.001% * 0.2755% (0.15 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2743 (7.27, 2.97, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.725, support = 3.77, residual support = 67.3: O QD PHE 60 - HB3 PHE 60 2.45 +/- 0.13 93.196% * 75.5104% (0.73 3.82 68.31) = 98.067% kept QE PHE 59 - HB3 PHE 60 4.51 +/- 1.39 5.874% * 23.5905% (0.65 1.34 16.05) = 1.931% kept HN PHE 59 - HB3 PHE 60 5.68 +/- 0.60 0.891% * 0.1514% (0.28 0.02 16.05) = 0.002% HN LYS+ 66 - HB3 PHE 60 9.02 +/- 0.42 0.039% * 0.5434% (1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PHE 60 18.10 +/- 0.67 0.001% * 0.2044% (0.38 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2744 (8.21, 2.97, 40.02 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 4.63, residual support = 68.3: O HN PHE 60 - HB3 PHE 60 2.81 +/- 0.52 99.993% * 98.2108% (0.20 4.63 68.31) = 100.000% kept HN GLU- 15 - HB3 PHE 60 15.57 +/- 1.10 0.007% * 1.7892% (0.84 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.10 A, kept. Peak 2745 (7.75, 2.97, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.876, support = 0.02, residual support = 0.02: HD1 TRP 87 - HB3 PHE 60 13.64 +/- 0.73 51.713% * 23.9067% (0.95 0.02 0.02) = 60.478% kept HN THR 39 - HB3 PHE 60 17.59 +/- 0.71 11.282% * 23.3294% (0.92 0.02 0.02) = 12.875% kept HN LYS+ 102 - HB3 PHE 60 17.31 +/- 1.17 12.742% * 20.2366% (0.80 0.02 0.02) = 12.614% kept HN TRP 27 - HB3 PHE 60 16.11 +/- 0.64 19.181% * 8.6206% (0.34 0.02 0.02) = 8.089% kept HN GLU- 36 - HB3 PHE 60 20.08 +/- 0.83 5.082% * 23.9067% (0.95 0.02 0.02) = 5.944% kept Distance limit 3.52 A violated in 20 structures by 8.69 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 = 5.0: HA LYS+ 81 - QB ALA 84 2.31 +/- 0.16 99.982% * 55.2208% (0.33 1.00 2.00 5.00) = 99.997% kept T HA ASN 28 - QB ALA 84 11.22 +/- 0.26 0.008% * 14.9440% (0.89 10.00 0.02 0.02) = 0.002% T HA ALA 34 - QB ALA 84 17.17 +/- 0.45 0.001% * 12.3718% (0.74 10.00 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 84 14.85 +/- 0.40 0.002% * 1.4518% (0.87 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 84 14.85 +/- 0.61 0.002% * 1.4042% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 84 15.43 +/- 0.99 0.001% * 0.9165% (0.55 1.00 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 84 24.76 +/- 0.70 0.000% * 12.3718% (0.74 10.00 0.02 0.02) = 0.000% HA THR 26 - QB ALA 84 13.08 +/- 0.25 0.003% * 0.2498% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 84 17.18 +/- 0.49 0.001% * 0.6655% (0.40 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 84 20.57 +/- 0.40 0.000% * 0.4037% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.182, support = 2.22, residual support = 19.6: HA SER 85 - QB ALA 84 3.74 +/- 0.04 54.870% * 37.5318% (0.15 1.00 2.33 20.74) = 94.257% kept HA ASP- 86 - QB ALA 84 6.42 +/- 0.05 2.140% * 51.2755% (0.84 1.00 0.57 0.02) = 5.021% kept HB THR 77 - QB ALA 84 3.99 +/- 0.51 40.996% * 0.3224% (0.15 1.00 0.02 0.02) = 0.605% T HA ASP- 44 - QB ALA 84 8.50 +/- 0.30 0.389% * 4.1345% (0.19 10.00 0.02 0.02) = 0.074% HA TRP 87 - QB ALA 84 6.77 +/- 0.13 1.597% * 0.5809% (0.27 1.00 0.02 0.02) = 0.042% HA LEU 104 - QB ALA 84 16.84 +/- 0.33 0.007% * 2.0162% (0.93 1.00 0.02 0.02) = 0.001% HA GLU- 14 - QB ALA 84 21.86 +/- 1.15 0.001% * 1.9286% (0.89 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB ALA 84 25.50 +/- 1.97 0.001% * 1.7450% (0.81 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 84 26.78 +/- 2.94 0.001% * 0.4651% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 1 structures by 0.54 A, kept. Peak 2748 (7.60, 1.35, 18.25 ppm): 7 chemical-shift based assignments, quality = 0.298, support = 4.11, residual support = 17.5: O HN ALA 84 - QB ALA 84 2.03 +/- 0.04 99.949% * 94.6324% (0.30 4.11 17.51) = 99.999% kept HZ2 TRP 87 - QB ALA 84 7.85 +/- 0.20 0.030% * 1.0844% (0.70 0.02 0.02) = 0.000% HD21 ASN 28 - QB ALA 84 9.02 +/- 0.25 0.013% * 1.3392% (0.87 0.02 0.02) = 0.000% QE PHE 60 - QB ALA 84 11.07 +/- 0.93 0.005% * 0.2615% (0.17 0.02 0.02) = 0.000% HN ILE 56 - QB ALA 84 13.70 +/- 0.54 0.001% * 1.0258% (0.66 0.02 0.02) = 0.000% HN LYS+ 111 - QB ALA 84 13.45 +/- 0.51 0.001% * 0.4609% (0.30 0.02 0.02) = 0.000% HN LEU 63 - QB ALA 84 16.81 +/- 0.33 0.000% * 1.1958% (0.77 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 2750 (8.06, 1.35, 18.25 ppm): 5 chemical-shift based assignments, quality = 0.773, support = 3.87, residual support = 20.7: HN SER 85 - QB ALA 84 2.57 +/- 0.08 99.121% * 98.8043% (0.77 3.87 20.74) = 99.998% kept HN LEU 80 - QB ALA 84 5.74 +/- 0.37 0.861% * 0.1969% (0.30 0.02 0.02) = 0.002% HN GLN 32 - QB ALA 84 14.59 +/- 0.41 0.003% * 0.6380% (0.97 0.02 0.02) = 0.000% HN CYS 53 - QB ALA 84 11.52 +/- 0.46 0.013% * 0.0984% (0.15 0.02 0.02) = 0.000% HN ALA 34 - QB ALA 84 15.91 +/- 0.42 0.002% * 0.2623% (0.40 0.02 0.02) = 0.000% Distance limit 3.16 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 = 26.1: HN LEU 123 - QB ALA 120 4.09 +/- 0.16 94.698% * 42.6516% (0.94 0.02 27.02) = 96.687% kept HN ALA 124 - QB ALA 120 6.62 +/- 0.27 5.293% * 26.1005% (0.57 0.02 0.02) = 3.307% kept HE21 GLN 17 - QB ALA 120 19.42 +/- 1.04 0.009% * 31.2479% (0.69 0.02 0.02) = 0.007% Distance limit 2.71 A violated in 20 structures by 1.34 A, eliminated. Peak unassigned. Peak 2752 (4.25, 1.48, 18.41 ppm): 7 chemical-shift based assignments, quality = 0.536, support = 2.56, residual support = 6.97: T HA SER 117 - QB ALA 120 2.92 +/- 0.20 99.973% * 99.1094% (0.54 10.00 2.56 6.97) = 100.000% kept HA ALA 57 - QB ALA 120 13.81 +/- 0.33 0.009% * 0.1656% (0.89 1.00 0.02 0.02) = 0.000% HA THR 39 - QB ALA 120 16.09 +/- 0.36 0.004% * 0.0991% (0.54 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 120 13.32 +/- 0.33 0.012% * 0.0307% (0.17 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 120 20.42 +/- 0.46 0.001% * 0.1202% (0.65 1.00 0.02 0.02) = 0.000% T HB THR 26 - QB ALA 120 25.42 +/- 0.26 0.000% * 0.3897% (0.21 10.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 120 25.97 +/- 0.27 0.000% * 0.0852% (0.46 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.01 A, kept. Peak 2753 (7.73, 1.43, 17.92 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 4.02, residual support = 18.0: O HN ALA 61 - QB ALA 61 2.11 +/- 0.07 99.963% * 96.8631% (0.97 4.02 17.98) = 100.000% kept HN ALA 91 - QB ALA 110 8.81 +/- 0.66 0.022% * 0.3662% (0.73 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 110 9.98 +/- 0.51 0.010% * 0.3565% (0.71 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 110 14.35 +/- 0.37 0.001% * 0.2683% (0.54 0.02 0.02) = 0.000% HN ALA 91 - QB ALA 61 16.21 +/- 0.63 0.001% * 0.4948% (0.99 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 61 16.23 +/- 0.61 0.000% * 0.4477% (0.90 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 110 12.88 +/- 0.29 0.002% * 0.1027% (0.21 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 61 17.15 +/- 0.51 0.000% * 0.3625% (0.73 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 61 15.83 +/- 0.39 0.001% * 0.1388% (0.28 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 110 18.98 +/- 0.48 0.000% * 0.3313% (0.66 0.02 0.02) = 0.000% HN THR 39 - QB ALA 61 17.30 +/- 0.52 0.000% * 0.1541% (0.31 0.02 0.02) = 0.000% HN THR 39 - QB ALA 110 22.52 +/- 0.44 0.000% * 0.1140% (0.23 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 2754 (8.76, 1.42, 18.06 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 2.12, residual support = 9.58: O HN ALA 110 - QB ALA 110 2.64 +/- 0.04 99.736% * 97.0570% (0.87 2.12 9.58) = 99.999% kept HN PHE 45 - QB ALA 110 8.14 +/- 0.38 0.123% * 0.6828% (0.65 0.02 0.02) = 0.001% HN PHE 45 - QB ALA 61 9.68 +/- 0.45 0.043% * 0.5053% (0.48 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 61 9.04 +/- 0.52 0.068% * 0.2172% (0.21 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 61 12.00 +/- 0.46 0.012% * 0.6775% (0.64 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 110 11.32 +/- 0.45 0.017% * 0.2935% (0.28 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 61 19.23 +/- 0.60 0.001% * 0.2411% (0.23 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 110 21.00 +/- 0.58 0.000% * 0.3258% (0.31 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2755 (7.86, 1.43, 17.92 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 2.79, residual support = 8.32: HN ASP- 62 - QB ALA 61 2.69 +/- 0.16 92.547% * 96.2308% (1.00 2.79 8.32) = 99.977% kept HN PHE 55 - QB ALA 110 4.57 +/- 0.62 5.810% * 0.2295% (0.33 0.02 0.50) = 0.015% HN ARG+ 54 - QB ALA 110 5.50 +/- 0.42 1.473% * 0.4440% (0.64 0.02 0.02) = 0.007% HN ARG+ 54 - QB ALA 61 9.23 +/- 0.67 0.063% * 0.6001% (0.87 0.02 0.02) = 0.000% HN PHE 55 - QB ALA 61 8.84 +/- 0.64 0.081% * 0.3101% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 110 11.04 +/- 0.49 0.022% * 0.5108% (0.74 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 61 16.37 +/- 0.71 0.002% * 0.6781% (0.98 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 110 19.99 +/- 0.50 0.001% * 0.5018% (0.73 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 61 19.20 +/- 0.55 0.001% * 0.2844% (0.41 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 110 23.95 +/- 0.42 0.000% * 0.2105% (0.30 0.02 0.02) = 0.000% Distance limit 3.11 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 = 0.854, support = 0.02, residual support = 0.02: HA LEU 104 - HB2 ASP- 62 17.91 +/- 0.45 41.759% * 28.1529% (1.00 0.02 0.02) = 51.296% kept HA GLU- 14 - HB2 ASP- 62 18.49 +/- 0.92 34.956% * 21.5631% (0.76 0.02 0.02) = 32.888% kept HA TRP 87 - HB2 ASP- 62 22.01 +/- 0.39 12.138% * 12.6499% (0.45 0.02 0.02) = 6.700% kept HA ALA 12 - HB2 ASP- 62 24.58 +/- 0.96 6.301% * 18.2527% (0.65 0.02 0.02) = 5.018% kept HA ASP- 86 - HB2 ASP- 62 25.64 +/- 0.29 4.846% * 19.3814% (0.69 0.02 0.02) = 4.098% kept Distance limit 3.36 A violated in 20 structures by 12.09 A, eliminated. Peak unassigned. Peak 2757 (4.32, 2.45, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.777, support = 0.02, residual support = 0.02: T HA ASP- 86 - HB3 ASP- 62 25.94 +/- 0.78 5.196% * 70.6236% (0.67 10.00 0.02 0.02) = 31.977% kept HA LEU 104 - HB3 ASP- 62 18.90 +/- 1.16 35.428% * 10.2586% (0.98 1.00 0.02 0.02) = 31.670% kept HA GLU- 14 - HB3 ASP- 62 18.52 +/- 0.95 39.757% * 7.8573% (0.75 1.00 0.02 0.02) = 27.221% kept HA TRP 87 - HB3 ASP- 62 22.41 +/- 0.88 12.587% * 4.6095% (0.44 1.00 0.02 0.02) = 5.056% kept HA ALA 12 - HB3 ASP- 62 24.67 +/- 1.06 7.032% * 6.6511% (0.63 1.00 0.02 0.02) = 4.075% kept Distance limit 3.10 A violated in 20 structures by 12.69 A, eliminated. Peak unassigned. Peak 2758 (6.93, 4.22, 57.45 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.994, residual support = 3.71: HN LYS+ 65 - HA ASP- 62 3.29 +/- 0.21 100.000% *100.0000% (0.15 0.99 3.71) = 100.000% kept Distance limit 3.54 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 99.985% * 98.6059% (1.00 3.84 41.03) = 100.000% kept HN ARG+ 54 - HA ASP- 62 14.63 +/- 0.69 0.005% * 0.4467% (0.87 0.02 0.02) = 0.000% HN PHE 55 - HA ASP- 62 13.41 +/- 0.75 0.009% * 0.2309% (0.45 0.02 0.02) = 0.000% HN LEU 31 - HA ASP- 62 21.10 +/- 0.64 0.001% * 0.5048% (0.98 0.02 0.02) = 0.000% HN LYS+ 38 - HA ASP- 62 22.34 +/- 0.50 0.000% * 0.2117% (0.41 0.02 0.02) = 0.000% Distance limit 3.20 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 2.73 +/- 0.46 99.930% * 98.7153% (0.97 5.25 42.52) = 100.000% kept HN ILE 56 - HB2 ASP- 62 10.53 +/- 0.62 0.055% * 0.3494% (0.90 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 ASP- 62 13.00 +/- 0.69 0.013% * 0.2050% (0.53 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 ASP- 62 21.10 +/- 0.44 0.001% * 0.1896% (0.49 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 ASP- 62 24.35 +/- 0.54 0.000% * 0.2676% (0.69 0.02 0.02) = 0.000% HN ALA 84 - HB2 ASP- 62 23.20 +/- 0.33 0.000% * 0.2050% (0.53 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 ASP- 62 28.06 +/- 0.93 0.000% * 0.0682% (0.18 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.01 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 2.71 +/- 0.25 99.993% * 98.1833% (0.69 3.84 41.03) = 100.000% kept HN ARG+ 54 - HB2 ASP- 62 13.74 +/- 0.63 0.007% * 0.7188% (0.97 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ASP- 62 22.64 +/- 0.44 0.000% * 0.6461% (0.87 0.02 0.02) = 0.000% HN LEU 31 - HB2 ASP- 62 21.51 +/- 0.57 0.000% * 0.4518% (0.61 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.02 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 3.35 +/- 0.44 99.775% * 98.7153% (0.95 5.25 42.52) = 99.999% kept HN ILE 56 - HB3 ASP- 62 9.98 +/- 0.72 0.189% * 0.3494% (0.88 0.02 0.02) = 0.001% HN LYS+ 111 - HB3 ASP- 62 13.11 +/- 0.65 0.033% * 0.2050% (0.52 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 ASP- 62 21.49 +/- 0.92 0.002% * 0.1896% (0.48 0.02 0.02) = 0.000% HN ALA 84 - HB3 ASP- 62 23.24 +/- 0.66 0.001% * 0.2050% (0.52 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 ASP- 62 24.53 +/- 1.07 0.001% * 0.2676% (0.67 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 ASP- 62 28.49 +/- 1.09 0.000% * 0.0682% (0.17 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.03 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 2.31 +/- 0.18 99.989% * 98.6059% (0.98 3.84 41.03) = 100.000% kept HN PHE 55 - HB3 ASP- 62 11.44 +/- 0.90 0.007% * 0.2309% (0.44 0.02 0.02) = 0.000% HN ARG+ 54 - HB3 ASP- 62 13.00 +/- 0.85 0.003% * 0.4467% (0.85 0.02 0.02) = 0.000% HN LEU 31 - HB3 ASP- 62 21.86 +/- 0.98 0.000% * 0.5048% (0.96 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ASP- 62 23.39 +/- 0.81 0.000% * 0.2117% (0.40 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2764 (1.82, 3.50, 57.67 ppm): 9 chemical-shift based assignments, quality = 0.992, support = 2.31, residual support = 6.09: QB LYS+ 66 - HA LEU 63 2.63 +/- 0.31 97.340% * 52.0172% (1.00 2.28 6.18) = 98.148% kept QB LYS+ 65 - HA LEU 63 5.34 +/- 0.30 2.088% * 45.6955% (0.57 3.55 1.27) = 1.849% kept HG LEU 123 - HA LEU 63 6.62 +/- 0.96 0.545% * 0.2578% (0.57 0.02 0.02) = 0.003% HB VAL 41 - HA LEU 63 13.27 +/- 0.49 0.007% * 0.4307% (0.95 0.02 0.02) = 0.000% HB2 LEU 71 - HA LEU 63 12.31 +/- 0.54 0.012% * 0.2396% (0.53 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 63 15.54 +/- 0.57 0.003% * 0.4084% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 63 15.65 +/- 0.63 0.003% * 0.3803% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 63 16.35 +/- 0.75 0.002% * 0.3128% (0.69 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 63 19.08 +/- 0.80 0.001% * 0.2578% (0.57 0.02 0.02) = 0.000% Distance limit 3.14 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 = 6.18: HN LYS+ 66 - HA LEU 63 3.43 +/- 0.14 96.472% * 95.3947% (0.53 1.61 6.18) = 99.960% kept QD PHE 60 - HA LEU 63 7.06 +/- 0.29 1.403% * 2.1718% (0.97 0.02 11.34) = 0.033% QE PHE 59 - HA LEU 63 6.57 +/- 0.31 2.125% * 0.3046% (0.14 0.02 0.34) = 0.007% HN LYS+ 81 - HA LEU 63 24.95 +/- 0.54 0.001% * 2.1288% (0.95 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.03 A, kept. Peak 2766 (7.59, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.54, residual support = 243.0: O HN LEU 63 - HA LEU 63 2.77 +/- 0.02 99.984% * 99.0656% (1.00 7.54 242.98) = 100.000% kept HN ILE 56 - HA LEU 63 13.21 +/- 0.38 0.009% * 0.2611% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HA LEU 63 14.34 +/- 0.46 0.005% * 0.1913% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HA LEU 63 19.05 +/- 0.61 0.001% * 0.0813% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HA LEU 63 22.44 +/- 0.44 0.000% * 0.1913% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HA LEU 63 22.50 +/- 0.72 0.000% * 0.1282% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HA LEU 63 25.17 +/- 0.98 0.000% * 0.0813% (0.31 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2767 (3.93, 1.34, 41.55 ppm): 10 chemical-shift based assignments, quality = 0.487, support = 1.5, residual support = 11.3: T HA PHE 60 - HB2 LEU 63 2.36 +/- 0.49 99.721% * 98.4768% (0.49 10.00 1.50 11.34) = 100.000% kept HA ALA 120 - HB2 LEU 63 9.38 +/- 0.86 0.089% * 0.1419% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 LEU 63 7.77 +/- 0.23 0.133% * 0.0472% (0.18 1.00 0.02 1.27) = 0.000% QB SER 117 - HB2 LEU 63 11.54 +/- 0.67 0.019% * 0.2644% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 LEU 63 11.79 +/- 0.70 0.016% * 0.2490% (0.92 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 63 13.16 +/- 0.33 0.006% * 0.2340% (0.87 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 63 11.57 +/- 0.74 0.014% * 0.0601% (0.22 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 63 18.26 +/- 0.41 0.001% * 0.2603% (0.97 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 63 18.97 +/- 0.57 0.001% * 0.2062% (0.76 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 63 20.65 +/- 0.44 0.000% * 0.0601% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.98 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 = 7.2, residual support = 54.8: HN ALA 64 - HB2 LEU 63 2.91 +/- 0.29 100.000% *100.0000% (0.57 7.20 54.80) = 100.000% kept Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2769 (6.99, 1.34, 41.55 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 2.53, residual support = 18.9: QE PHE 72 - HB2 LEU 63 2.70 +/- 0.78 99.990% * 99.3201% (0.99 2.53 18.92) = 100.000% kept HN ALA 47 - HB2 LEU 63 15.12 +/- 0.63 0.008% * 0.3547% (0.45 0.02 0.02) = 0.000% HD22 ASN 28 - HB2 LEU 63 19.14 +/- 1.03 0.002% * 0.3252% (0.41 0.02 0.02) = 0.000% Distance limit 3.89 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 = 7.94, residual support = 243.0: O HN LEU 63 - HB2 LEU 63 2.17 +/- 0.13 99.991% * 99.1118% (1.00 7.94 242.98) = 100.000% kept HN ILE 56 - HB2 LEU 63 11.23 +/- 0.43 0.005% * 0.2481% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 LEU 63 12.54 +/- 0.59 0.003% * 0.1818% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 LEU 63 16.75 +/- 0.74 0.001% * 0.0773% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HB2 LEU 63 19.66 +/- 0.57 0.000% * 0.1818% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LEU 63 20.19 +/- 1.01 0.000% * 0.1219% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LEU 63 23.80 +/- 1.20 0.000% * 0.0773% (0.31 0.02 0.02) = 0.000% Distance limit 3.22 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 4.35 +/- 0.13 99.755% * 98.5492% (0.76 4.54 42.52) = 99.999% kept HN PHE 55 - HB2 LEU 63 13.30 +/- 0.49 0.125% * 0.5094% (0.90 0.02 0.02) = 0.001% HN ARG+ 54 - HB2 LEU 63 14.40 +/- 0.47 0.078% * 0.2335% (0.41 0.02 0.02) = 0.000% HN LEU 31 - HB2 LEU 63 17.19 +/- 1.07 0.030% * 0.4744% (0.84 0.02 0.02) = 0.000% HN ALA 88 - HB2 LEU 63 19.84 +/- 0.52 0.012% * 0.2335% (0.41 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.28 A, kept. Peak 2772 (6.48, 0.88, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 6.81, residual support = 54.8: HN ALA 64 - HB3 LEU 63 3.57 +/- 0.45 100.000% *100.0000% (0.57 6.81 54.80) = 100.000% kept Distance limit 3.95 A violated in 0 structures by 0.08 A, kept. Peak 2773 (6.72, 0.88, 41.55 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.12, residual support = 18.9: T HZ PHE 72 - HB3 LEU 63 2.59 +/- 0.94 99.994% * 99.9822% (0.87 10.00 3.12 18.92) = 100.000% kept HZ2 TRP 27 - HB3 LEU 63 15.51 +/- 0.99 0.006% * 0.0178% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.08 A, kept. Peak 2774 (7.59, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.6, residual support = 243.0: O HN LEU 63 - HB3 LEU 63 3.41 +/- 0.12 99.923% * 99.0730% (1.00 7.60 242.98) = 100.000% kept HN ILE 56 - HB3 LEU 63 12.82 +/- 0.42 0.036% * 0.2590% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 LEU 63 13.46 +/- 0.61 0.027% * 0.1898% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 LEU 63 16.69 +/- 0.91 0.008% * 0.0807% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HB3 LEU 63 20.25 +/- 0.80 0.002% * 0.1898% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 LEU 63 20.31 +/- 1.18 0.003% * 0.1272% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LEU 63 23.31 +/- 1.43 0.001% * 0.0807% (0.31 0.02 0.02) = 0.000% Distance limit 3.53 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 = 7.54, residual support = 243.0: HN LEU 63 - HG LEU 63 3.06 +/- 0.52 98.160% * 98.9399% (0.76 7.54 242.98) = 99.999% kept QE PHE 60 - HG LEU 63 7.53 +/- 1.15 1.765% * 0.0679% (0.20 0.02 11.34) = 0.001% HN ILE 56 - HG LEU 63 11.64 +/- 0.86 0.037% * 0.2221% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - HG LEU 63 12.20 +/- 0.86 0.030% * 0.0954% (0.28 0.02 0.02) = 0.000% HZ2 TRP 87 - HG LEU 63 17.55 +/- 0.93 0.005% * 0.2623% (0.76 0.02 0.02) = 0.000% HD21 ASN 28 - HG LEU 63 21.35 +/- 1.01 0.001% * 0.3169% (0.92 0.02 0.02) = 0.000% HN ALA 84 - HG LEU 63 20.65 +/- 0.52 0.002% * 0.0954% (0.28 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.10 A, kept. Peak 2776 (3.94, 0.58, 26.34 ppm): 30 chemical-shift based assignments, quality = 0.135, support = 3.15, residual support = 11.3: T HA PHE 60 - QD1 LEU 63 2.37 +/- 0.39 98.978% * 88.3934% (0.14 10.00 3.15 11.34) = 99.995% kept HA ALA 120 - QD1 LEU 63 7.07 +/- 0.36 0.239% * 0.6178% (0.95 1.00 0.02 0.02) = 0.002% HA LYS+ 121 - QD1 LEU 63 8.47 +/- 0.39 0.100% * 0.6029% (0.92 1.00 0.02 0.02) = 0.001% HA LYS+ 121 - QD1 LEU 104 7.08 +/- 0.83 0.332% * 0.1476% (0.23 1.00 0.02 0.02) = 0.001% QB SER 117 - QD1 LEU 63 8.09 +/- 0.31 0.091% * 0.3962% (0.61 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 63 8.43 +/- 0.30 0.071% * 0.3698% (0.57 1.00 0.02 1.27) = 0.000% T HA PHE 60 - QD1 LEU 73 10.15 +/- 0.78 0.024% * 0.8839% (0.14 10.00 0.02 0.74) = 0.000% HB THR 94 - QD1 LEU 63 9.72 +/- 0.32 0.030% * 0.6303% (0.97 1.00 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 73 10.95 +/- 0.51 0.015% * 0.6303% (0.97 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 104 9.80 +/- 0.78 0.034% * 0.1512% (0.23 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 63 11.36 +/- 0.77 0.012% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 73 11.74 +/- 1.33 0.011% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 73 12.53 +/- 0.49 0.007% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% T HA PHE 60 - QD1 LEU 104 11.73 +/- 0.54 0.011% * 0.2164% (0.03 10.00 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 73 12.77 +/- 0.75 0.006% * 0.3698% (0.57 1.00 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 104 10.62 +/- 0.44 0.019% * 0.0970% (0.15 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 73 14.85 +/- 0.45 0.002% * 0.6517% (1.00 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 63 15.12 +/- 0.56 0.002% * 0.5666% (0.87 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 63 15.76 +/- 0.41 0.002% * 0.6517% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QD1 LEU 73 16.76 +/- 0.64 0.001% * 0.6029% (0.92 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 73 16.91 +/- 0.66 0.001% * 0.6178% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 63 16.19 +/- 0.29 0.001% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 104 14.42 +/- 0.59 0.003% * 0.1543% (0.24 1.00 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 73 16.61 +/- 0.56 0.001% * 0.3962% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 73 19.19 +/- 0.48 0.001% * 0.5666% (0.87 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 104 14.81 +/- 0.81 0.003% * 0.0905% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 104 15.55 +/- 1.37 0.002% * 0.1034% (0.16 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 104 17.70 +/- 0.77 0.001% * 0.1034% (0.16 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 104 22.24 +/- 0.62 0.000% * 0.1595% (0.24 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 104 23.86 +/- 0.56 0.000% * 0.1387% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.55 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 = 1.5, residual support = 9.2: T HZ3 TRP 27 - QD1 LEU 73 1.88 +/- 0.27 99.930% * 97.9339% (0.49 10.00 1.50 9.20) = 100.000% kept HZ PHE 45 - QD1 LEU 73 6.69 +/- 0.55 0.055% * 0.1951% (0.73 1.00 0.02 0.02) = 0.000% T HZ3 TRP 27 - QD1 LEU 63 10.33 +/- 0.43 0.007% * 1.3080% (0.49 10.00 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 63 11.08 +/- 0.34 0.004% * 0.1951% (0.73 1.00 0.02 0.02) = 0.000% T HZ3 TRP 27 - QD1 LEU 104 12.28 +/- 0.69 0.002% * 0.3202% (0.12 10.00 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 104 13.56 +/- 0.89 0.001% * 0.0478% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.689, support = 0.968, residual support = 6.04: QD PHE 60 - QD1 LEU 63 4.07 +/- 0.63 11.186% * 48.9172% (0.87 1.55 11.34) = 50.702% kept QE PHE 59 - QD1 LEU 63 2.58 +/- 0.67 85.901% * 5.9324% (0.49 0.33 0.34) = 47.220% kept HN LYS+ 66 - QD1 LEU 63 6.32 +/- 0.11 0.524% * 41.9186% (0.95 1.22 6.18) = 2.037% kept HN PHE 59 - QD1 LEU 63 5.43 +/- 0.66 2.023% * 0.1275% (0.18 0.02 0.34) = 0.024% QD PHE 60 - QD1 LEU 73 7.82 +/- 0.84 0.245% * 0.6318% (0.87 0.02 0.74) = 0.014% QE PHE 59 - QD1 LEU 73 10.11 +/- 1.33 0.024% * 0.3545% (0.49 0.02 0.02) = 0.001% HN LYS+ 66 - QD1 LEU 73 12.81 +/- 0.67 0.011% * 0.6890% (0.95 0.02 0.02) = 0.001% HN LYS+ 81 - QD1 LEU 73 12.29 +/- 0.58 0.010% * 0.3832% (0.53 0.02 0.02) = 0.000% QE PHE 59 - QD1 LEU 104 9.30 +/- 0.98 0.043% * 0.0868% (0.12 0.02 0.02) = 0.000% QD PHE 60 - QD1 LEU 104 11.59 +/- 0.75 0.015% * 0.1546% (0.21 0.02 0.02) = 0.000% HN LYS+ 66 - QD1 LEU 104 12.64 +/- 0.87 0.009% * 0.1686% (0.23 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 73 14.20 +/- 0.73 0.005% * 0.1275% (0.18 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 63 17.93 +/- 0.36 0.001% * 0.3832% (0.53 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 104 15.02 +/- 0.55 0.003% * 0.0312% (0.04 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 104 21.57 +/- 0.80 0.000% * 0.0938% (0.13 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.05 A, kept. Peak 2779 (7.60, 0.58, 26.34 ppm): 21 chemical-shift based assignments, quality = 0.757, support = 6.5, residual support = 240.0: HN LEU 63 - QD1 LEU 63 3.49 +/- 0.34 77.910% * 91.0331% (0.76 6.57 242.98) = 98.711% kept QE PHE 60 - QD1 LEU 63 5.41 +/- 1.11 14.766% * 6.1785% (0.20 1.72 11.34) = 1.270% kept HZ2 TRP 87 - QD1 LEU 73 6.47 +/- 0.49 2.255% * 0.2773% (0.76 0.02 0.02) = 0.009% HD21 ASN 28 - QD1 LEU 73 7.06 +/- 0.49 1.267% * 0.3349% (0.92 0.02 0.02) = 0.006% QE PHE 60 - QD1 LEU 73 6.99 +/- 1.79 2.843% * 0.0718% (0.20 0.02 0.74) = 0.003% HN ILE 56 - QD1 LEU 63 9.04 +/- 0.53 0.266% * 0.2347% (0.65 0.02 0.02) = 0.001% HN LYS+ 111 - QD1 LEU 63 8.99 +/- 0.52 0.284% * 0.1009% (0.28 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 73 12.12 +/- 0.76 0.046% * 0.2773% (0.76 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 73 10.61 +/- 0.56 0.110% * 0.1009% (0.28 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 63 13.01 +/- 0.56 0.032% * 0.2773% (0.76 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 104 12.26 +/- 0.77 0.044% * 0.0679% (0.19 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 104 12.92 +/- 1.01 0.042% * 0.0679% (0.19 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 63 16.40 +/- 0.59 0.007% * 0.3349% (0.92 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 73 15.81 +/- 0.56 0.009% * 0.2347% (0.65 0.02 0.02) = 0.000% QE PHE 60 - QD1 LEU 104 11.94 +/- 1.80 0.076% * 0.0176% (0.05 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 63 15.54 +/- 0.33 0.010% * 0.1009% (0.28 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 73 16.63 +/- 0.48 0.007% * 0.1009% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 104 17.24 +/- 0.85 0.006% * 0.0820% (0.23 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 104 15.28 +/- 0.33 0.011% * 0.0247% (0.07 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 104 18.01 +/- 0.55 0.004% * 0.0574% (0.16 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 104 18.24 +/- 0.80 0.004% * 0.0247% (0.07 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.03 A, kept. Peak 2782 (6.47, 2.84, 53.98 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.22, residual support = 20.0: O HN ALA 64 - HA ALA 64 2.84 +/- 0.02 100.000% *100.0000% (0.97 4.22 19.99) = 100.000% kept Distance limit 3.42 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 = 0.77, support = 3.02, residual support = 42.3: T QD PHE 72 - HA ALA 64 2.96 +/- 0.48 57.704% * 60.4788% (0.87 10.00 3.12 42.28) = 67.644% kept T HZ PHE 72 - HA ALA 64 3.25 +/- 0.47 42.289% * 39.4733% (0.57 10.00 2.83 42.28) = 32.356% kept QE PHE 45 - HA ALA 64 13.10 +/- 0.30 0.007% * 0.0479% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.45 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 = 1.18, residual support = 4.19: HN LEU 67 - HA ALA 64 3.05 +/- 0.17 99.882% * 92.5901% (0.87 1.18 4.19) = 99.998% kept QE PHE 95 - HA ALA 64 9.91 +/- 0.56 0.091% * 1.7776% (0.98 0.02 0.02) = 0.002% HE3 TRP 27 - HA ALA 64 13.78 +/- 0.39 0.013% * 1.0267% (0.57 0.02 0.02) = 0.000% QD PHE 55 - HA ALA 64 15.31 +/- 0.78 0.007% * 1.1732% (0.65 0.02 0.02) = 0.000% HN THR 23 - HA ALA 64 18.33 +/- 0.44 0.002% * 1.7975% (0.99 0.02 0.02) = 0.000% HD2 HIS 22 - HA ALA 64 16.62 +/- 0.51 0.004% * 0.6806% (0.38 0.02 0.02) = 0.000% HD1 TRP 49 - HA ALA 64 21.64 +/- 0.56 0.001% * 0.9541% (0.53 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2786 (0.76, 0.40, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 2.33, residual support = 8.66: QG2 VAL 18 - QB ALA 64 2.32 +/- 0.37 99.020% * 95.6770% (0.84 2.33 8.66) = 99.995% kept QD2 LEU 73 - QB ALA 64 5.78 +/- 0.40 0.556% * 0.3688% (0.38 0.02 0.43) = 0.002% QG1 VAL 41 - QB ALA 64 8.02 +/- 0.81 0.101% * 0.9741% (0.99 0.02 0.02) = 0.001% QG1 VAL 43 - QB ALA 64 7.87 +/- 0.40 0.093% * 0.9633% (0.98 0.02 0.02) = 0.001% QD1 ILE 19 - QB ALA 64 7.54 +/- 0.46 0.120% * 0.3688% (0.38 0.02 0.02) = 0.000% QG2 THR 46 - QB ALA 64 9.05 +/- 0.52 0.046% * 0.7136% (0.73 0.02 0.02) = 0.000% QD1 ILE 56 - QB ALA 64 9.08 +/- 0.64 0.051% * 0.1721% (0.18 0.02 0.02) = 0.000% HG LEU 31 - QB ALA 64 12.84 +/- 0.80 0.004% * 0.5171% (0.53 0.02 0.02) = 0.000% QD2 LEU 104 - QB ALA 64 12.06 +/- 0.52 0.008% * 0.2451% (0.25 0.02 0.02) = 0.000% Distance limit 2.84 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 = 0.892, support = 1.23, residual support = 6.14: QB ALA 61 - QB ALA 64 4.21 +/- 0.26 54.618% * 17.6152% (0.92 1.17 7.30) = 60.442% kept HB3 LEU 67 - QB ALA 64 5.31 +/- 0.59 15.354% * 20.4765% (0.99 1.27 4.19) = 19.751% kept QG LYS+ 66 - QB ALA 64 6.05 +/- 0.44 7.057% * 19.0031% (0.98 1.19 7.09) = 8.424% kept HG LEU 67 - QB ALA 64 5.70 +/- 1.18 17.196% * 6.3501% (0.28 1.40 4.19) = 6.860% kept HG LEU 73 - QB ALA 64 7.55 +/- 0.49 1.881% * 26.9174% (0.87 1.91 0.43) = 3.182% kept HG12 ILE 19 - QB ALA 64 7.40 +/- 0.71 2.480% * 8.5273% (0.65 0.81 0.02) = 1.329% kept HG LEU 40 - QB ALA 64 8.79 +/- 1.09 0.929% * 0.1223% (0.38 0.02 0.02) = 0.007% HB3 LEU 115 - QB ALA 64 10.36 +/- 0.46 0.241% * 0.1223% (0.38 0.02 0.02) = 0.002% QB ALA 110 - QB ALA 64 11.83 +/- 0.61 0.109% * 0.2366% (0.73 0.02 0.02) = 0.002% HG LEU 80 - QB ALA 64 14.49 +/- 0.77 0.036% * 0.2490% (0.76 0.02 0.02) = 0.001% HG2 LYS+ 102 - QB ALA 64 16.99 +/- 0.89 0.014% * 0.2490% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB ALA 64 14.06 +/- 1.50 0.059% * 0.0503% (0.15 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 64 15.30 +/- 0.80 0.026% * 0.0812% (0.25 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.12 A, kept. Peak 2788 (1.44, 2.84, 53.98 ppm): 13 chemical-shift based assignments, quality = 0.899, support = 1.78, residual support = 4.43: HB3 LEU 67 - HA ALA 64 4.02 +/- 0.61 57.297% * 38.6844% (0.99 1.82 4.19) = 79.488% kept HG LEU 67 - HA ALA 64 4.70 +/- 1.09 32.492% * 10.7939% (0.28 1.81 4.19) = 12.577% kept QG LYS+ 66 - HA ALA 64 6.21 +/- 0.29 5.080% * 33.9840% (0.98 1.61 7.09) = 6.191% kept QB ALA 61 - HA ALA 64 6.70 +/- 0.19 3.343% * 14.4216% (0.92 0.73 7.30) = 1.729% kept HG LEU 73 - HA ALA 64 9.53 +/- 0.41 0.412% * 0.3728% (0.87 0.02 0.43) = 0.006% HG LEU 40 - HA ALA 64 8.94 +/- 1.18 0.892% * 0.1613% (0.38 0.02 0.02) = 0.005% HG12 ILE 19 - HA ALA 64 10.08 +/- 0.70 0.327% * 0.2781% (0.65 0.02 0.02) = 0.003% HB3 LEU 115 - HA ALA 64 12.62 +/- 0.47 0.074% * 0.1613% (0.38 0.02 0.02) = 0.000% QB ALA 110 - HA ALA 64 15.05 +/- 0.66 0.026% * 0.3121% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 64 15.42 +/- 1.91 0.039% * 0.0663% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 64 19.08 +/- 1.08 0.007% * 0.3285% (0.76 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 64 18.82 +/- 0.89 0.007% * 0.3285% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 64 19.65 +/- 0.87 0.005% * 0.1072% (0.25 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.03 A, kept. Peak 2789 (2.28, 0.40, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 2.83, residual support = 42.3: T HB3 PHE 72 - QB ALA 64 2.82 +/- 0.54 97.617% * 99.3598% (0.76 10.00 2.83 42.28) = 99.997% kept HB2 ASP- 44 - QB ALA 64 6.33 +/- 0.28 1.271% * 0.1128% (0.87 1.00 0.02 0.02) = 0.001% QG GLU- 15 - QB ALA 64 7.22 +/- 0.72 0.603% * 0.1230% (0.95 1.00 0.02 0.02) = 0.001% QG GLU- 14 - QB ALA 64 8.78 +/- 1.03 0.229% * 0.1086% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QB ALA 64 8.43 +/- 0.56 0.256% * 0.0443% (0.34 1.00 0.02 0.02) = 0.000% QB MET 11 - QB ALA 64 14.69 +/- 1.62 0.011% * 0.1166% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 90 - QB ALA 64 15.87 +/- 0.60 0.005% * 0.0893% (0.69 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QB ALA 64 16.28 +/- 0.56 0.004% * 0.0228% (0.18 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB ALA 64 16.34 +/- 1.14 0.004% * 0.0228% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.55 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 = 2.55, residual support = 7.3: T HA ALA 61 - QB ALA 64 2.94 +/- 0.35 99.287% * 99.8142% (1.00 10.00 2.55 7.30) = 99.999% kept HD2 PRO 68 - QB ALA 64 7.30 +/- 0.19 0.546% * 0.0923% (0.92 1.00 0.02 0.02) = 0.001% HD3 PRO 58 - QB ALA 64 9.24 +/- 0.39 0.113% * 0.0487% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 64 10.87 +/- 0.25 0.047% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 64 15.30 +/- 0.42 0.006% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2791 (3.99, 0.40, 18.57 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 1.84, residual support = 8.66: HA VAL 18 - QB ALA 64 3.21 +/- 0.36 98.969% * 92.8642% (0.90 1.84 8.66) = 99.995% kept HA VAL 70 - QB ALA 64 7.25 +/- 0.53 0.893% * 0.4639% (0.41 0.02 0.02) = 0.005% HA GLN 116 - QB ALA 64 11.14 +/- 0.57 0.078% * 0.4639% (0.41 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 64 13.98 +/- 0.63 0.017% * 0.8193% (0.73 0.02 0.02) = 0.000% HA SER 48 - QB ALA 64 15.53 +/- 0.59 0.010% * 1.0674% (0.95 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 64 15.35 +/- 0.51 0.009% * 0.9788% (0.87 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 64 15.61 +/- 0.58 0.008% * 0.8193% (0.73 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 64 15.26 +/- 0.68 0.011% * 0.5936% (0.53 0.02 0.02) = 0.000% HA ALA 88 - QB ALA 64 18.92 +/- 0.32 0.003% * 0.8623% (0.76 0.02 0.02) = 0.000% HB2 SER 82 - QB ALA 64 19.89 +/- 0.48 0.002% * 1.0674% (0.95 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.02 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 3.05 +/- 0.21 99.450% * 94.1727% (0.49 10.00 1.22 2.45) = 99.984% kept T HA VAL 42 - QB ALA 64 7.67 +/- 0.39 0.453% * 3.0991% (0.98 10.00 0.02 0.02) = 0.015% T HA PHE 55 - QB ALA 64 12.31 +/- 0.77 0.027% * 2.1718% (0.69 10.00 0.02 0.02) = 0.001% HA THR 46 - QB ALA 64 11.59 +/- 0.53 0.038% * 0.1300% (0.41 1.00 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 64 12.97 +/- 0.60 0.020% * 0.1187% (0.38 1.00 0.02 0.02) = 0.000% HA SER 37 - QB ALA 64 14.54 +/- 0.69 0.010% * 0.1539% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 64 16.86 +/- 0.85 0.004% * 0.1539% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.91 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 = 8.66: HN VAL 18 - QB ALA 64 3.34 +/- 0.41 99.951% * 99.5979% (1.00 2.25 8.66) = 100.000% kept HN SER 13 - QB ALA 64 13.25 +/- 0.70 0.032% * 0.2467% (0.28 0.02 0.02) = 0.000% HN GLU- 29 - QB ALA 64 14.75 +/- 0.45 0.017% * 0.1554% (0.18 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.02 A, kept. Peak 2795 (6.70, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 5.07, residual support = 42.3: T QD PHE 72 - QB ALA 64 2.29 +/- 0.24 96.473% * 99.8558% (0.87 10.00 5.07 42.28) = 99.998% kept HZ PHE 72 - QB ALA 64 4.25 +/- 0.36 3.513% * 0.0652% (0.57 1.00 0.02 42.28) = 0.002% QE PHE 45 - QB ALA 64 10.32 +/- 0.26 0.014% * 0.0791% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.34 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 = 4.22, residual support = 20.0: O HN ALA 64 - QB ALA 64 2.07 +/- 0.09 100.000% *100.0000% (0.57 4.22 19.99) = 100.000% kept Distance limit 3.00 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 = 6.09, residual support = 160.0: O HN LYS+ 65 - HA LYS+ 65 2.81 +/- 0.03 99.996% * 99.9630% (0.71 6.09 160.02) = 100.000% kept HN LYS+ 65 - HA LYS+ 121 15.37 +/- 0.65 0.004% * 0.0370% (0.08 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.841, support = 0.0199, residual support = 0.0199: HN GLY 16 - HA LYS+ 65 7.22 +/- 0.87 70.244% * 34.8898% (0.87 0.02 0.02) = 95.944% kept HN SER 117 - HA LYS+ 121 8.51 +/- 0.34 29.203% * 3.1809% (0.08 0.02 0.02) = 3.637% kept HN SER 117 - HA LYS+ 65 17.85 +/- 0.52 0.329% * 28.1870% (0.71 0.02 0.02) = 0.363% HN GLY 16 - HA LYS+ 121 19.90 +/- 1.18 0.182% * 3.9373% (0.10 0.02 0.02) = 0.028% HN SER 82 - HA LYS+ 65 27.29 +/- 0.51 0.025% * 26.7825% (0.67 0.02 0.02) = 0.027% HN SER 82 - HA LYS+ 121 29.41 +/- 0.49 0.016% * 3.0224% (0.08 0.02 0.02) = 0.002% Distance limit 3.34 A violated in 20 structures by 3.42 A, eliminated. Peak unassigned. Peak 2799 (6.93, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 4.73, residual support = 27.9: HN LYS+ 65 - QB ALA 64 2.64 +/- 0.25 100.000% *100.0000% (0.31 4.73 27.93) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2800 (6.97, 2.84, 53.98 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 4.06, residual support = 42.3: QE PHE 72 - HA ALA 64 2.55 +/- 0.30 99.999% * 99.3436% (0.65 4.06 42.28) = 100.000% kept HD22 ASN 28 - HA ALA 64 18.38 +/- 0.48 0.001% * 0.6564% (0.87 0.02 0.02) = 0.000% Distance limit 3.37 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 = 1.72, residual support = 3.71: HA ASP- 62 - QB LYS+ 65 2.27 +/- 0.29 99.998% * 97.7463% (0.80 1.72 3.71) = 100.000% kept HA SER 117 - QB LYS+ 65 15.02 +/- 0.59 0.002% * 0.3156% (0.22 0.02 0.02) = 0.000% HB THR 26 - QB LYS+ 65 20.24 +/- 0.64 0.000% * 0.8025% (0.57 0.02 0.02) = 0.000% HA SER 82 - QB LYS+ 65 25.91 +/- 0.41 0.000% * 0.9170% (0.65 0.02 0.02) = 0.000% HA GLU- 25 - QB LYS+ 65 23.64 +/- 0.58 0.000% * 0.2187% (0.15 0.02 0.02) = 0.000% Distance limit 3.33 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 = 160.0: O HN LYS+ 65 - QB LYS+ 65 2.24 +/- 0.12 100.000% *100.0000% (0.76 6.59 160.02) = 100.000% kept Distance limit 2.76 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 = 5.85, residual support = 26.3: HN LYS+ 66 - QB LYS+ 65 3.06 +/- 0.08 99.362% * 98.6884% (0.53 5.85 26.25) = 99.997% kept QD PHE 60 - QB LYS+ 65 7.43 +/- 0.40 0.524% * 0.6186% (0.97 0.02 0.02) = 0.003% QE PHE 59 - QB LYS+ 65 9.48 +/- 0.22 0.114% * 0.0867% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 65 23.76 +/- 0.56 0.000% * 0.6063% (0.95 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.12 A, kept. Peak 2804 (6.93, 1.50, 25.13 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 5.42, residual support = 160.0: HN LYS+ 65 - HG2 LYS+ 65 2.92 +/- 0.52 100.000% *100.0000% (0.31 5.42 160.02) = 100.000% kept Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Peak 2805 (3.97, 1.38, 25.13 ppm): 44 chemical-shift based assignments, quality = 0.864, support = 5.26, residual support = 158.0: O T HA LYS+ 65 - HG3 LYS+ 65 2.77 +/- 0.64 97.324% * 57.2471% (0.87 10.00 5.27 160.02) = 98.608% kept T HA GLN 32 - HG3 LYS+ 33 6.29 +/- 0.87 2.009% * 39.1477% (0.59 10.00 4.13 12.17) = 1.392% kept HA2 GLY 16 - HG3 LYS+ 65 7.40 +/- 1.47 0.426% * 0.0528% (0.80 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 102 14.90 +/- 1.52 0.008% * 0.3689% (0.56 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 33 17.43 +/- 1.20 0.004% * 0.4944% (0.75 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 106 11.55 +/- 0.60 0.040% * 0.0375% (0.06 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 33 14.02 +/- 2.05 0.024% * 0.0456% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 12.71 +/- 0.76 0.024% * 0.0179% (0.27 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 102 15.90 +/- 1.14 0.006% * 0.0727% (0.11 10.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 106 10.09 +/- 0.45 0.079% * 0.0049% (0.07 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 19.40 +/- 0.43 0.002% * 0.2403% (0.36 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 106 20.70 +/- 0.42 0.001% * 0.2403% (0.36 10.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 65 14.77 +/- 0.85 0.009% * 0.0296% (0.45 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 19.91 +/- 0.57 0.001% * 0.1903% (0.29 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 23.52 +/- 0.97 0.000% * 0.4533% (0.69 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 102 24.04 +/- 0.97 0.000% * 0.4659% (0.71 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 65 18.24 +/- 0.69 0.002% * 0.0893% (0.14 10.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 106 14.86 +/- 0.56 0.008% * 0.0222% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 106 14.08 +/- 0.43 0.011% * 0.0124% (0.19 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 19.80 +/- 1.30 0.002% * 0.0572% (0.87 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 102 19.32 +/- 1.18 0.002% * 0.0430% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 19.54 +/- 1.40 0.002% * 0.0347% (0.53 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 33 20.85 +/- 1.17 0.001% * 0.0456% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 20.36 +/- 1.40 0.002% * 0.0271% (0.41 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 33 23.38 +/- 1.49 0.001% * 0.0771% (0.12 10.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 102 19.52 +/- 1.01 0.002% * 0.0241% (0.36 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 102 23.83 +/- 2.07 0.001% * 0.0430% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 65 20.31 +/- 1.21 0.001% * 0.0165% (0.25 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 65 19.24 +/- 0.99 0.002% * 0.0116% (0.18 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 65 25.46 +/- 0.83 0.000% * 0.0528% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 23.96 +/- 0.87 0.000% * 0.0369% (0.56 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 102 19.04 +/- 1.03 0.002% * 0.0094% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 106 22.81 +/- 1.24 0.001% * 0.0222% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 33 23.80 +/- 1.34 0.000% * 0.0256% (0.39 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 33 20.77 +/- 0.74 0.001% * 0.0100% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 27.88 +/- 0.82 0.000% * 0.0494% (0.75 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 27.09 +/- 0.84 0.000% * 0.0427% (0.65 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 25.36 +/- 1.30 0.000% * 0.0234% (0.36 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 33 23.98 +/- 1.20 0.000% * 0.0142% (0.22 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 23.04 +/- 0.38 0.001% * 0.0114% (0.17 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 29.18 +/- 0.97 0.000% * 0.0466% (0.71 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 106 21.43 +/- 0.44 0.001% * 0.0069% (0.10 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 30.68 +/- 1.07 0.000% * 0.0221% (0.33 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 102 28.32 +/- 0.98 0.000% * 0.0134% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.04 A, kept. Peak 2806 (7.81, 1.38, 25.13 ppm): 12 chemical-shift based assignments, quality = 0.336, support = 2.69, residual support = 19.7: HN ASP- 105 - HG3 LYS+ 106 4.12 +/- 0.10 98.651% * 91.1880% (0.34 2.69 19.74) = 99.983% kept HN ASP- 105 - HG3 LYS+ 102 9.58 +/- 0.99 1.066% * 1.3125% (0.65 0.02 0.02) = 0.016% HN ALA 88 - HG3 LYS+ 106 11.86 +/- 0.62 0.188% * 0.4786% (0.24 0.02 0.02) = 0.001% HN ASP- 105 - HG3 LYS+ 33 18.17 +/- 1.00 0.014% * 1.3927% (0.69 0.02 0.02) = 0.000% HN ASP- 105 - HG3 LYS+ 65 19.10 +/- 0.59 0.010% * 1.6128% (0.80 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 102 17.82 +/- 1.33 0.017% * 0.9280% (0.46 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 65 15.98 +/- 1.38 0.034% * 0.3108% (0.15 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 33 21.91 +/- 0.90 0.005% * 0.9847% (0.49 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 65 26.10 +/- 0.88 0.002% * 1.1403% (0.57 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 106 18.79 +/- 0.46 0.011% * 0.1304% (0.06 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 33 27.77 +/- 0.75 0.001% * 0.2684% (0.13 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 102 28.68 +/- 0.99 0.001% * 0.2529% (0.13 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.10 A, kept. Peak 2807 (7.29, 4.07, 57.65 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.04, residual support = 111.9: O HN LYS+ 66 - HA LYS+ 66 2.90 +/- 0.02 99.926% * 98.4810% (0.53 5.04 111.89) = 100.000% kept QD PHE 60 - HA LYS+ 66 10.61 +/- 0.24 0.043% * 0.7164% (0.97 0.02 0.02) = 0.000% QE PHE 59 - HA LYS+ 66 11.21 +/- 0.34 0.031% * 0.1005% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - HA LYS+ 66 29.03 +/- 0.43 0.000% * 0.7022% (0.95 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2808 (7.29, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.0, residual support = 111.9: O HN LYS+ 66 - QB LYS+ 66 2.31 +/- 0.06 99.904% * 98.4683% (0.53 5.00 111.89) = 100.000% kept QD PHE 60 - QB LYS+ 66 8.47 +/- 0.30 0.042% * 0.7223% (0.97 0.02 0.02) = 0.000% QE PHE 59 - QB LYS+ 66 8.18 +/- 0.37 0.054% * 0.1013% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 66 24.90 +/- 0.49 0.000% * 0.7080% (0.95 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2809 (7.29, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 4.55, residual support = 111.9: HN LYS+ 66 - QG LYS+ 66 2.94 +/- 0.51 89.059% * 98.1599% (0.53 4.55 111.89) = 99.995% kept HN LYS+ 66 - HG LEU 67 5.14 +/- 0.98 10.426% * 0.0332% (0.04 0.02 10.40) = 0.004% QD PHE 60 - QG LYS+ 66 8.86 +/- 0.64 0.120% * 0.7912% (0.97 0.02 0.02) = 0.001% QE PHE 59 - QG LYS+ 66 8.53 +/- 0.68 0.186% * 0.1110% (0.14 0.02 0.02) = 0.000% QD PHE 60 - HG LEU 67 9.57 +/- 0.78 0.115% * 0.0609% (0.07 0.02 0.02) = 0.000% QE PHE 59 - HG LEU 67 10.01 +/- 1.10 0.094% * 0.0085% (0.01 0.02 0.02) = 0.000% HN LYS+ 81 - QG LYS+ 66 25.38 +/- 0.73 0.000% * 0.7756% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HG LEU 67 26.50 +/- 0.82 0.000% * 0.0597% (0.07 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.02 A, kept. Peak 2810 (7.29, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 4.71, residual support = 111.9: HN LYS+ 66 - QD LYS+ 66 4.05 +/- 0.38 95.611% * 98.1280% (0.53 4.72 111.89) = 99.996% kept QD PHE 60 - QD LYS+ 66 10.27 +/- 0.57 0.373% * 0.7635% (0.97 0.02 0.02) = 0.003% QE PHE 59 - QD LYS+ 66 10.11 +/- 0.78 0.470% * 0.1071% (0.14 0.02 0.02) = 0.001% QE PHE 59 - HD2 LYS+ 121 7.23 +/- 0.35 3.333% * 0.0133% (0.02 0.02 0.02) = 0.000% QD PHE 60 - HD2 LYS+ 121 12.81 +/- 1.30 0.133% * 0.0949% (0.12 0.02 0.02) = 0.000% HN LYS+ 66 - HD2 LYS+ 121 14.08 +/- 1.54 0.077% * 0.0518% (0.07 0.02 0.02) = 0.000% HN LYS+ 81 - QD LYS+ 66 27.00 +/- 0.67 0.001% * 0.7484% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HD2 LYS+ 121 27.02 +/- 0.83 0.001% * 0.0931% (0.12 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.05 A, kept. Peak 2811 (1.45, 1.98, 42.52 ppm): 13 chemical-shift based assignments, quality = 0.471, support = 2.86, residual support = 59.6: O T HB3 LEU 67 - HB2 LEU 67 1.75 +/- 0.00 93.074% * 75.3578% (0.47 10.00 2.81 59.59) = 97.920% kept O HG LEU 67 - HB2 LEU 67 2.76 +/- 0.21 6.813% * 21.8630% (0.53 1.00 5.17 59.59) = 2.080% kept T HG LEU 40 - HB2 LEU 67 7.64 +/- 1.10 0.020% * 0.9730% (0.61 10.00 0.02 0.02) = 0.000% QG LYS+ 66 - HB2 LEU 67 5.93 +/- 0.57 0.080% * 0.0973% (0.61 1.00 0.02 10.40) = 0.000% T HB3 LEU 115 - HB2 LEU 67 13.28 +/- 0.53 0.001% * 0.9730% (0.61 10.00 0.02 0.02) = 0.000% QB ALA 61 - HB2 LEU 67 8.59 +/- 0.49 0.007% * 0.0567% (0.35 1.00 0.02 0.02) = 0.000% HG LEU 73 - HB2 LEU 67 10.57 +/- 0.58 0.002% * 0.1124% (0.70 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 14.48 +/- 0.79 0.000% * 0.3239% (0.20 10.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 10.97 +/- 0.69 0.002% * 0.0324% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 LEU 67 11.73 +/- 0.88 0.001% * 0.0259% (0.16 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 LEU 67 17.86 +/- 1.42 0.000% * 0.1162% (0.72 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB2 LEU 67 16.18 +/- 0.55 0.000% * 0.0324% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 80 - HB2 LEU 67 20.56 +/- 1.12 0.000% * 0.0360% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2812 (0.99, 1.98, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.701, support = 3.31, residual support = 59.6: O T QD1 LEU 67 - HB2 LEU 67 2.20 +/- 0.16 99.782% * 98.6993% (0.70 10.00 3.31 59.59) = 99.999% kept T QD2 LEU 40 - HB2 LEU 67 7.09 +/- 0.68 0.112% * 1.0025% (0.71 10.00 0.02 0.02) = 0.001% QD2 LEU 71 - HB2 LEU 67 7.25 +/- 0.43 0.100% * 0.0316% (0.22 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 67 13.66 +/- 0.53 0.002% * 0.0917% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 67 13.54 +/- 1.00 0.002% * 0.0819% (0.58 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LEU 67 16.47 +/- 0.87 0.001% * 0.0703% (0.50 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LEU 67 14.20 +/- 0.88 0.002% * 0.0228% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.80 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 = 59.6: HA LEU 67 - QD2 LEU 67 2.61 +/- 0.54 99.998% * 98.8214% (0.53 2.76 59.59) = 100.000% kept HA ASP- 76 - QD2 LEU 67 17.72 +/- 0.92 0.002% * 1.1786% (0.87 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 1 structures by 0.15 A, kept. Peak 2814 (1.47, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 3.35, residual support = 59.6: O HG LEU 67 - QD1 LEU 67 2.10 +/- 0.02 99.188% * 83.6219% (0.73 1.00 3.35 59.59) = 99.974% kept T HG LEU 40 - QD1 LEU 67 6.17 +/- 1.60 0.444% * 4.1708% (0.61 10.00 0.02 0.02) = 0.022% HB3 LEU 40 - QD1 LEU 67 6.70 +/- 1.50 0.260% * 0.6348% (0.92 1.00 0.02 0.02) = 0.002% QB ALA 120 - QD1 LEU 67 8.67 +/- 2.14 0.051% * 0.6877% (1.00 1.00 0.02 0.02) = 0.000% T HG LEU 115 - QD1 LEU 67 11.75 +/- 1.63 0.005% * 6.8765% (1.00 10.00 0.02 0.02) = 0.000% T HG LEU 73 - QD1 LEU 67 8.88 +/- 1.23 0.027% * 1.2043% (0.18 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD1 LEU 67 10.40 +/- 1.90 0.014% * 2.1224% (0.31 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD1 LEU 67 10.72 +/- 1.36 0.008% * 0.4171% (0.61 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 67 12.64 +/- 1.57 0.003% * 0.0931% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 67 14.40 +/- 1.84 0.001% * 0.1715% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.88 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 = 3.31, residual support = 59.6: O T HB2 LEU 67 - QD1 LEU 67 2.20 +/- 0.16 99.318% * 98.3333% (0.31 10.00 3.31 59.59) = 99.999% kept QB GLU- 15 - QD1 LEU 67 7.93 +/- 2.38 0.402% * 0.0886% (0.28 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 LEU 67 7.35 +/- 0.25 0.080% * 0.2941% (0.92 1.00 0.02 17.27) = 0.000% HB ILE 19 - QD1 LEU 67 9.11 +/- 2.05 0.065% * 0.2764% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 LEU 67 8.82 +/- 2.34 0.120% * 0.0886% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 LEU 67 12.02 +/- 1.50 0.006% * 0.2188% (0.69 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD1 LEU 67 12.78 +/- 1.66 0.004% * 0.2551% (0.80 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 LEU 67 12.59 +/- 0.60 0.004% * 0.2313% (0.73 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 LEU 67 15.88 +/- 1.67 0.001% * 0.0709% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 LEU 67 20.00 +/- 1.64 0.000% * 0.1428% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.07 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 = 2.33, residual support = 59.5: O QD2 LEU 67 - HG LEU 67 2.11 +/- 0.02 94.809% * 94.0864% (0.87 1.00 2.33 59.59) = 99.925% kept T QD1 LEU 40 - HG LEU 67 5.66 +/- 1.52 1.148% * 5.6529% (0.61 10.00 0.02 0.02) = 0.073% QD2 LEU 67 - QG LYS+ 66 5.03 +/- 1.28 3.164% * 0.0622% (0.07 1.00 0.02 10.40) = 0.002% QG2 ILE 119 - HG LEU 67 7.91 +/- 1.81 0.085% * 0.1438% (0.15 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - QG LYS+ 66 4.90 +/- 0.53 0.757% * 0.0111% (0.01 1.00 0.02 0.02) = 0.000% QD1 LEU 40 - QG LYS+ 66 8.18 +/- 0.85 0.038% * 0.0435% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 2817 (0.63, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.435, support = 0.02, residual support = 0.02: QD1 LEU 104 - QD1 LEU 67 7.70 +/- 1.87 89.332% * 12.0360% (0.22 0.02 0.02) = 68.309% kept QG2 ILE 89 - QD1 LEU 67 13.02 +/- 0.31 6.978% * 52.9912% (0.98 0.02 0.02) = 23.491% kept QG1 VAL 83 - QD1 LEU 67 14.89 +/- 0.72 3.690% * 34.9728% (0.65 0.02 0.02) = 8.200% kept Distance limit 3.04 A violated in 20 structures by 4.47 A, eliminated. Peak unassigned. Peak 2818 (6.71, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.895, support = 3.68, residual support = 35.4: T HZ PHE 72 - QD1 LEU 67 2.61 +/- 0.79 68.863% * 75.7718% (0.97 10.00 3.99 35.44) = 87.380% kept T QD PHE 72 - QD1 LEU 67 3.94 +/- 1.00 31.130% * 24.2087% (0.41 10.00 1.50 35.44) = 12.620% kept QE PHE 45 - QD1 LEU 67 11.60 +/- 0.39 0.007% * 0.0196% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2819 (7.00, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.12, residual support = 35.4: QE PHE 72 - QD1 LEU 67 2.80 +/- 0.26 99.873% * 99.2750% (0.80 4.12 35.44) = 100.000% kept QD PHE 95 - QD1 LEU 67 8.84 +/- 0.73 0.124% * 0.1856% (0.31 0.02 0.02) = 0.000% HN ALA 47 - QD1 LEU 67 16.33 +/- 0.75 0.003% * 0.5394% (0.90 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2820 (4.10, 1.46, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 0.0198, residual support = 0.0198: HA ALA 124 - HG LEU 67 10.10 +/- 3.08 40.005% * 6.6623% (0.84 1.00 0.02 0.02) = 69.807% kept T HA LEU 115 - HG LEU 67 14.24 +/- 1.62 3.433% * 15.7849% (0.20 10.00 0.02 0.02) = 14.193% kept T HA ARG+ 54 - HG LEU 67 19.68 +/- 1.16 0.550% * 57.9196% (0.73 10.00 0.02 0.02) = 8.343% kept HA ALA 124 - QG LYS+ 66 9.47 +/- 1.42 38.820% * 0.5129% (0.06 1.00 0.02 0.02) = 5.215% kept HA GLU- 36 - HG LEU 67 19.20 +/- 1.05 0.628% * 7.5452% (0.95 1.00 0.02 0.02) = 1.240% kept HA LEU 115 - QG LYS+ 66 11.32 +/- 0.57 12.906% * 0.1215% (0.02 1.00 0.02 0.02) = 0.411% HA ARG+ 54 - QG LYS+ 66 15.09 +/- 1.00 2.413% * 0.4459% (0.06 1.00 0.02 0.02) = 0.282% HA ASN 28 - HG LEU 67 19.98 +/- 1.04 0.506% * 1.7758% (0.22 1.00 0.02 0.02) = 0.236% HA LYS+ 81 - HG LEU 67 25.81 +/- 0.70 0.100% * 7.9057% (0.99 1.00 0.02 0.02) = 0.207% HA GLU- 36 - QG LYS+ 66 22.07 +/- 0.91 0.245% * 0.5808% (0.07 1.00 0.02 0.02) = 0.037% HA LYS+ 81 - QG LYS+ 66 24.50 +/- 0.71 0.125% * 0.6086% (0.08 1.00 0.02 0.02) = 0.020% HA ASN 28 - QG LYS+ 66 21.55 +/- 0.80 0.269% * 0.1367% (0.02 1.00 0.02 0.02) = 0.010% Distance limit 3.82 A violated in 19 structures by 4.13 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 = 59.6: O HA LEU 67 - HG LEU 67 3.19 +/- 0.47 88.888% * 96.6646% (0.15 3.95 59.59) = 99.995% kept HA LEU 67 - QG LYS+ 66 5.52 +/- 0.94 11.108% * 0.0377% (0.01 0.02 10.40) = 0.005% HA ASP- 76 - HG LEU 67 20.47 +/- 1.00 0.002% * 3.0620% (0.97 0.02 0.02) = 0.000% HA ASP- 76 - QG LYS+ 66 18.99 +/- 0.81 0.002% * 0.2357% (0.07 0.02 0.02) = 0.000% Distance limit 3.77 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 = 0.291, support = 0.0197, residual support = 0.0197: QD PHE 60 - HG LEU 67 9.57 +/- 0.78 27.926% * 5.4059% (0.18 0.02 0.02) = 48.792% kept QE PHE 95 - HG LEU 67 12.37 +/- 0.87 5.781% * 11.5851% (0.38 0.02 0.02) = 21.645% kept HE3 TRP 27 - HG LEU 67 16.75 +/- 0.97 0.962% * 26.7757% (0.87 0.02 0.02) = 8.323% kept QD PHE 55 - HG LEU 67 17.31 +/- 1.03 0.754% * 24.7171% (0.80 0.02 0.02) = 6.026% kept QD PHE 60 - QG LYS+ 66 8.86 +/- 0.64 40.436% * 0.4162% (0.01 0.02 0.02) = 5.439% kept QE PHE 95 - QG LYS+ 66 10.19 +/- 0.75 17.787% * 0.8918% (0.03 0.02 0.02) = 5.127% kept QD PHE 55 - QG LYS+ 66 12.61 +/- 1.12 5.287% * 1.9027% (0.06 0.02 0.02) = 3.251% kept HN THR 23 - HG LEU 67 21.83 +/- 1.49 0.206% * 10.5293% (0.34 0.02 0.02) = 0.700% HE3 TRP 27 - QG LYS+ 66 17.99 +/- 0.60 0.562% * 2.0612% (0.07 0.02 0.02) = 0.374% HN LYS+ 81 - HG LEU 67 26.50 +/- 0.82 0.057% * 13.8391% (0.45 0.02 0.02) = 0.254% HN THR 23 - QG LYS+ 66 21.88 +/- 0.71 0.172% * 0.8106% (0.03 0.02 0.02) = 0.045% HN LYS+ 81 - QG LYS+ 66 25.38 +/- 0.73 0.070% * 1.0653% (0.03 0.02 0.02) = 0.024% Distance limit 3.63 A violated in 20 structures by 3.94 A, eliminated. Peak unassigned. Peak 2823 (1.99, 1.43, 42.52 ppm): 10 chemical-shift based assignments, quality = 0.292, support = 2.81, residual support = 59.6: O T HB2 LEU 67 - HB3 LEU 67 1.75 +/- 0.00 99.938% * 95.9469% (0.29 10.00 2.81 59.59) = 100.000% kept HG2 PRO 68 - HB3 LEU 67 6.42 +/- 0.40 0.046% * 0.2870% (0.87 1.00 0.02 17.27) = 0.000% T HB ILE 19 - HB3 LEU 67 10.94 +/- 1.06 0.002% * 2.6965% (0.82 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HB3 LEU 67 8.62 +/- 1.31 0.011% * 0.0864% (0.26 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LEU 67 10.69 +/- 0.79 0.002% * 0.0864% (0.26 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HB3 LEU 67 15.97 +/- 0.73 0.000% * 0.2135% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 67 16.39 +/- 0.65 0.000% * 0.2257% (0.69 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 67 16.68 +/- 0.69 0.000% * 0.2489% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 LEU 67 20.63 +/- 0.67 0.000% * 0.0692% (0.21 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LEU 67 24.01 +/- 0.97 0.000% * 0.1394% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 2824 (5.03, 1.43, 42.52 ppm): 1 chemical-shift based assignment, quality = 0.536, support = 0.02, residual support = 0.02: HA ASP- 76 - HB3 LEU 67 19.74 +/- 0.87 100.000% *100.0000% (0.54 0.02 0.02) = 100.000% kept Distance limit 3.52 A violated in 20 structures by 16.21 A, eliminated. Peak unassigned. Peak 2825 (7.36, 1.43, 42.52 ppm): 6 chemical-shift based assignments, quality = 0.536, support = 4.61, residual support = 59.6: O HN LEU 67 - HB3 LEU 67 3.53 +/- 0.28 99.926% * 97.6325% (0.54 4.61 59.59) = 100.000% kept QE PHE 95 - HB3 LEU 67 12.21 +/- 0.76 0.062% * 0.1480% (0.19 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 LEU 67 18.59 +/- 0.62 0.005% * 0.6489% (0.82 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 LEU 67 19.25 +/- 1.17 0.004% * 0.7332% (0.93 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 LEU 67 24.97 +/- 0.89 0.001% * 0.6708% (0.85 0.02 0.02) = 0.000% HN THR 23 - HB3 LEU 67 20.64 +/- 1.01 0.003% * 0.1665% (0.21 0.02 0.02) = 0.000% Distance limit 3.77 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 = 5.04, residual support = 59.6: O HA LEU 67 - HB2 LEU 67 2.84 +/- 0.20 99.999% * 99.3506% (0.38 5.04 59.59) = 100.000% kept HA ASP- 76 - HB2 LEU 67 18.81 +/- 0.70 0.001% * 0.6494% (0.63 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2827 (7.00, 1.98, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.581, support = 3.07, residual support = 35.4: QE PHE 72 - HB2 LEU 67 2.32 +/- 0.40 99.986% * 99.0295% (0.58 3.07 35.44) = 100.000% kept QD PHE 95 - HB2 LEU 67 10.95 +/- 0.42 0.013% * 0.2485% (0.22 0.02 0.02) = 0.000% HN ALA 47 - HB2 LEU 67 19.67 +/- 0.77 0.000% * 0.7220% (0.65 0.02 0.02) = 0.000% Distance limit 3.58 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 = 5.02, residual support = 59.6: O HN LEU 67 - HB2 LEU 67 2.46 +/- 0.36 99.980% * 98.4373% (0.70 5.02 59.59) = 100.000% kept QE PHE 95 - HB2 LEU 67 11.18 +/- 0.74 0.014% * 0.2466% (0.44 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 LEU 67 18.75 +/- 1.00 0.001% * 0.3396% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LEU 67 15.12 +/- 0.55 0.003% * 0.0712% (0.13 0.02 0.02) = 0.000% QD PHE 55 - HB2 LEU 67 16.47 +/- 0.71 0.002% * 0.0905% (0.16 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 LEU 67 19.33 +/- 0.79 0.001% * 0.1671% (0.30 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 67 20.23 +/- 0.78 0.000% * 0.2630% (0.47 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 LEU 67 23.78 +/- 0.73 0.000% * 0.3846% (0.69 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.02 A, kept. Peak 2831 (6.72, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.96, residual support = 35.4: T HZ PHE 72 - HB2 LEU 67 2.74 +/- 0.28 99.997% * 99.9822% (0.63 10.00 2.96 35.44) = 100.000% kept HZ2 TRP 27 - HB2 LEU 67 16.54 +/- 0.49 0.003% * 0.0178% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2832 (3.78, 2.11, 31.99 ppm): 6 chemical-shift based assignments, quality = 0.565, support = 3.94, residual support = 65.3: O T HA VAL 24 - HB VAL 24 2.59 +/- 0.32 90.167% * 93.5153% (0.57 10.00 3.97 65.65) = 99.411% kept O HD2 PRO 68 - HB2 PRO 68 3.85 +/- 0.00 9.830% * 5.0856% (0.11 1.00 5.47 34.63) = 0.589% HA LYS+ 38 - HB2 PRO 68 16.03 +/- 0.88 0.002% * 0.1300% (0.79 1.00 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 25.03 +/- 1.02 0.000% * 1.1480% (0.70 10.00 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 20.36 +/- 0.48 0.000% * 0.1059% (0.64 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 26.75 +/- 0.94 0.000% * 0.0152% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.15 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 = 3.35, residual support = 65.6: O T QG1 VAL 24 - HB VAL 24 2.11 +/- 0.01 99.990% * 98.0584% (0.63 10.00 3.35 65.65) = 100.000% kept HB3 LEU 31 - HB VAL 24 11.62 +/- 0.36 0.004% * 0.0730% (0.47 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 14.11 +/- 0.76 0.001% * 0.0844% (0.54 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 11.72 +/- 0.30 0.003% * 0.0210% (0.13 1.00 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 23.55 +/- 0.92 0.000% * 1.2037% (0.77 10.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 16.70 +/- 0.81 0.000% * 0.0791% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 15.50 +/- 1.67 0.001% * 0.0258% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 19.84 +/- 0.73 0.000% * 0.0896% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 19.62 +/- 1.02 0.000% * 0.0644% (0.41 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 23.08 +/- 1.77 0.000% * 0.1278% (0.82 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 24.46 +/- 1.19 0.000% * 0.0687% (0.44 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 29.58 +/- 1.50 0.000% * 0.1041% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 2.93 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 = 0.331, support = 5.92, residual support = 32.3: HN GLU- 25 - HB VAL 24 3.54 +/- 0.72 53.908% * 33.3474% (0.31 5.83 37.08) = 50.055% kept O HN ASN 69 - HB2 PRO 68 3.69 +/- 0.33 43.111% * 39.8306% (0.34 6.19 28.07) = 47.812% kept HN ASN 28 - HB VAL 24 5.75 +/- 0.22 2.946% * 25.9978% (0.66 2.11 13.16) = 2.132% kept HN ASP- 44 - HB VAL 24 13.31 +/- 1.07 0.028% * 0.1242% (0.33 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 17.14 +/- 0.60 0.005% * 0.1524% (0.41 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 22.97 +/- 0.88 0.001% * 0.3022% (0.81 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 25.38 +/- 0.55 0.000% * 0.1049% (0.28 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 26.76 +/- 1.12 0.000% * 0.1404% (0.37 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.08 A, kept. Peak 2835 (9.23, 2.11, 31.99 ppm): 2 chemical-shift based assignments, quality = 0.331, support = 4.69, residual support = 65.6: O HN VAL 24 - HB VAL 24 2.58 +/- 0.16 100.000% * 99.4790% (0.33 4.69 65.65) = 100.000% kept HN VAL 24 - HB2 PRO 68 27.00 +/- 1.17 0.000% * 0.5210% (0.41 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 2836 (3.34, 1.98, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.574, support = 3.01, residual support = 34.6: O HD3 PRO 68 - HG2 PRO 68 2.42 +/- 0.24 99.998% * 96.8486% (0.57 3.01 34.63) = 100.000% kept HB2 PHE 59 - HG2 PRO 68 16.26 +/- 0.35 0.001% * 0.3745% (0.33 0.02 0.02) = 0.000% QB PHE 55 - HG2 PRO 68 20.61 +/- 0.81 0.000% * 0.5879% (0.52 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 PRO 68 22.99 +/- 0.85 0.000% * 0.7541% (0.67 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 PRO 68 24.91 +/- 1.67 0.000% * 0.7676% (0.69 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 PRO 68 25.93 +/- 0.49 0.000% * 0.6673% (0.60 0.02 0.02) = 0.000% Distance limit 3.55 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 = 3.01, residual support = 34.6: O HD2 PRO 68 - HG2 PRO 68 2.75 +/- 0.23 99.977% * 98.8204% (0.63 3.01 34.63) = 100.000% kept HA ALA 61 - HG2 PRO 68 12.18 +/- 1.30 0.020% * 0.5430% (0.52 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 68 17.03 +/- 1.85 0.002% * 0.1096% (0.11 0.02 0.02) = 0.000% HD3 PRO 58 - HG2 PRO 68 18.12 +/- 0.58 0.001% * 0.0962% (0.09 0.02 0.02) = 0.000% HA VAL 24 - HG2 PRO 68 25.72 +/- 0.41 0.000% * 0.4309% (0.42 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2838 (3.34, 1.86, 27.31 ppm): 12 chemical-shift based assignments, quality = 0.499, support = 4.8, residual support = 109.1: O T HD2 ARG+ 54 - HG2 ARG+ 54 2.78 +/- 0.16 46.362% * 52.3131% (0.27 10.00 4.95 164.33) = 57.752% kept O HD3 PRO 68 - HG3 PRO 68 2.79 +/- 0.24 45.303% * 37.9824% (0.84 1.00 4.63 34.63) = 40.974% kept QB PHE 55 - HG2 ARG+ 54 5.38 +/- 1.39 7.671% * 6.9690% (0.20 1.00 3.48 2.29) = 1.273% kept HB3 CYS 53 - HG2 ARG+ 54 5.87 +/- 0.63 0.602% * 0.0514% (0.26 1.00 0.02 30.35) = 0.001% HD3 PRO 93 - HG2 ARG+ 54 8.94 +/- 0.75 0.047% * 0.0455% (0.23 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 10.81 +/- 0.74 0.014% * 0.0255% (0.13 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 25.79 +/- 1.50 0.000% * 1.9604% (1.00 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 16.87 +/- 0.65 0.001% * 0.0956% (0.49 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 21.31 +/- 0.74 0.000% * 0.1502% (0.76 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 23.67 +/- 0.77 0.000% * 0.1926% (0.98 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 26.49 +/- 0.75 0.000% * 0.1704% (0.87 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 23.15 +/- 0.64 0.000% * 0.0438% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 34.6: O HD2 PRO 68 - HG3 PRO 68 2.41 +/- 0.23 99.883% * 98.1127% (0.92 1.00 4.63 34.63) = 100.000% kept HD3 PRO 58 - HG2 ARG+ 54 7.78 +/- 0.57 0.105% * 0.0166% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 61 - HG3 PRO 68 12.92 +/- 0.75 0.005% * 0.3510% (0.76 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HG3 PRO 68 16.32 +/- 1.16 0.001% * 0.7087% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 61 - HG2 ARG+ 54 13.31 +/- 0.88 0.005% * 0.0937% (0.20 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - HG3 PRO 68 18.89 +/- 0.35 0.001% * 0.0622% (0.14 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG3 PRO 68 25.80 +/- 0.43 0.000% * 0.2786% (0.61 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HG2 ARG+ 54 24.27 +/- 0.63 0.000% * 0.1131% (0.25 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG2 ARG+ 54 23.02 +/- 0.95 0.000% * 0.0743% (0.16 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HG2 ARG+ 54 31.15 +/- 0.53 0.000% * 0.1891% (0.04 10.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 5.0, residual support = 34.6: O T HD3 PRO 68 - HD2 PRO 68 1.75 +/- 0.00 98.703% * 98.5022% (0.98 10.00 5.00 34.63) = 100.000% kept HB2 PHE 59 - HD3 PRO 58 3.84 +/- 0.34 1.019% * 0.0070% (0.07 1.00 0.02 37.64) = 0.000% QB PHE 55 - HD3 PRO 58 4.86 +/- 0.41 0.242% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HD3 PRO 58 10.19 +/- 0.46 0.003% * 0.0732% (0.07 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HD3 PRO 58 7.46 +/- 0.80 0.021% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD3 PRO 58 8.18 +/- 0.90 0.012% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 68 15.18 +/- 0.66 0.000% * 0.0928% (0.92 1.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HD2 PRO 68 24.76 +/- 0.90 0.000% * 0.9698% (0.97 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HD3 PRO 58 16.30 +/- 0.24 0.000% * 0.0743% (0.07 10.00 0.02 0.02) = 0.000% QB PHE 55 - HD2 PRO 68 19.99 +/- 0.71 0.000% * 0.1003% (1.00 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HD2 PRO 68 22.09 +/- 0.92 0.000% * 0.0839% (0.84 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 68 24.54 +/- 1.44 0.000% * 0.0768% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 2841 (3.75, 3.33, 50.60 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 5.0, residual support = 34.6: O T HD2 PRO 68 - HD3 PRO 68 1.75 +/- 0.00 99.995% * 99.4504% (0.92 10.00 5.00 34.63) = 100.000% kept HA ALA 61 - HD3 PRO 68 10.61 +/- 0.66 0.002% * 0.0823% (0.76 1.00 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 93 10.19 +/- 0.46 0.003% * 0.0268% (0.02 10.00 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 68 16.30 +/- 0.24 0.000% * 0.1458% (0.14 10.00 0.02 0.02) = 0.000% HA ALA 61 - HD3 PRO 93 15.56 +/- 0.41 0.000% * 0.0151% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 68 16.68 +/- 0.94 0.000% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% T HD2 PRO 68 - HD3 PRO 93 24.76 +/- 0.90 0.000% * 0.1826% (0.17 10.00 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 68 24.68 +/- 0.37 0.000% * 0.0653% (0.61 1.00 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 93 19.03 +/- 0.68 0.000% * 0.0120% (0.11 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 93 27.68 +/- 0.47 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 2844 (5.01, 3.33, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.53, residual support = 17.3: O HA LEU 67 - HD3 PRO 68 2.27 +/- 0.16 99.987% * 99.0668% (0.53 4.53 17.27) = 100.000% kept HA ASP- 76 - HD3 PRO 93 10.41 +/- 0.51 0.013% * 0.1323% (0.16 0.02 0.02) = 0.000% HA ASP- 76 - HD3 PRO 68 22.46 +/- 0.38 0.000% * 0.7207% (0.87 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 93 22.93 +/- 0.72 0.000% * 0.0803% (0.10 0.02 0.02) = 0.000% Distance limit 3.14 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 = 17.3: O HA LEU 67 - HD2 PRO 68 2.21 +/- 0.03 99.997% * 99.1905% (0.53 4.53 17.27) = 100.000% kept HA ASP- 76 - HD3 PRO 58 13.94 +/- 0.60 0.002% * 0.0545% (0.07 0.02 0.02) = 0.000% HA ASP- 76 - HD2 PRO 68 22.83 +/- 0.72 0.000% * 0.7220% (0.87 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 58 15.64 +/- 0.42 0.001% * 0.0330% (0.04 0.02 0.02) = 0.000% Distance limit 2.87 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 = 61.5: O HD21 ASN 69 - HB2 ASN 69 2.54 +/- 0.28 99.969% * 97.7632% (0.65 3.63 61.50) = 100.000% kept HN GLN 17 - HB2 ASN 69 10.39 +/- 0.84 0.028% * 0.6954% (0.84 0.02 0.02) = 0.000% HN ALA 61 - HB2 ASN 69 16.58 +/- 0.69 0.002% * 0.2570% (0.31 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 ASN 69 21.77 +/- 0.85 0.000% * 0.5050% (0.61 0.02 0.02) = 0.000% HN TRP 87 - HB2 ASN 69 25.32 +/- 0.72 0.000% * 0.5719% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HB2 ASN 69 28.69 +/- 0.89 0.000% * 0.2076% (0.25 0.02 0.02) = 0.000% Distance limit 3.58 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 = 5.45, residual support = 61.5: O HN ASN 69 - HB2 ASN 69 3.30 +/- 0.42 99.972% * 99.7856% (0.97 5.45 61.50) = 100.000% kept HN GLY 101 - HB2 ASN 69 13.76 +/- 0.65 0.026% * 0.0585% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB2 ASN 69 21.27 +/- 0.96 0.002% * 0.1559% (0.41 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.03 A, kept. Peak 2848 (7.69, 2.81, 37.49 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.6, residual support = 61.5: O HD21 ASN 69 - HB3 ASN 69 3.50 +/- 0.20 99.820% * 98.7936% (0.99 3.60 61.50) = 99.999% kept HN GLN 17 - HB3 ASN 69 10.28 +/- 0.75 0.178% * 0.5435% (0.98 0.02 0.02) = 0.001% HN TRP 87 - HB3 ASN 69 25.70 +/- 0.63 0.001% * 0.5532% (1.00 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 ASN 69 22.18 +/- 0.72 0.002% * 0.1097% (0.20 0.02 0.02) = 0.000% Distance limit 3.62 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 = 4.94, residual support = 61.5: O HN ASN 69 - HB3 ASN 69 3.32 +/- 0.48 99.974% * 99.7635% (0.97 4.94 61.50) = 100.000% kept HN GLY 101 - HB3 ASN 69 14.23 +/- 1.10 0.025% * 0.0645% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB3 ASN 69 21.62 +/- 0.67 0.002% * 0.1719% (0.41 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.02 A, kept. Peak 2850 (7.71, 4.68, 53.57 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.39, residual support = 61.5: HD21 ASN 69 - HA ASN 69 3.53 +/- 0.42 99.093% * 90.6647% (0.20 3.39 61.50) = 99.990% kept HN GLN 17 - HA ASN 69 8.10 +/- 0.69 0.883% * 0.9211% (0.34 0.02 0.02) = 0.009% HN ALA 61 - HA ASN 69 15.37 +/- 0.22 0.017% * 2.1623% (0.80 0.02 0.02) = 0.000% HE3 TRP 87 - HA ASN 69 21.65 +/- 0.45 0.002% * 2.6764% (0.99 0.02 0.02) = 0.000% HN TRP 27 - HA ASN 69 20.27 +/- 0.50 0.003% * 1.0135% (0.38 0.02 0.02) = 0.000% HN ALA 91 - HA ASN 69 27.99 +/- 0.63 0.000% * 1.9608% (0.73 0.02 0.02) = 0.000% HN TRP 87 - HA ASN 69 24.86 +/- 0.36 0.001% * 0.6012% (0.22 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.06 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 15.25 +/- 0.56 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.46 A violated in 20 structures by 11.79 A, eliminated. Peak unassigned. Peak 2852 (1.31, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 0.35, support = 0.0197, residual support = 0.0197: T QB ALA 88 - HB2 SER 82 10.85 +/- 0.17 3.159% * 37.0886% (0.42 10.00 0.02 0.02) = 33.368% kept QG2 THR 77 - HA SER 48 6.83 +/- 0.22 50.961% * 1.9923% (0.23 1.00 0.02 0.02) = 28.917% kept HG2 LYS+ 99 - HA VAL 70 8.14 +/- 0.67 19.129% * 3.6274% (0.41 1.00 0.02 0.02) = 19.762% kept QG2 THR 77 - HB2 SER 82 9.62 +/- 0.51 7.049% * 4.2379% (0.48 1.00 0.02 0.02) = 8.508% kept QG2 THR 23 - HB2 SER 82 8.60 +/- 0.45 13.363% * 0.9519% (0.11 1.00 0.02 0.02) = 3.623% kept HG2 LYS+ 38 - HA VAL 70 11.63 +/- 0.38 2.121% * 4.6421% (0.53 1.00 0.02 0.02) = 2.804% kept T QB ALA 88 - HA SER 48 15.81 +/- 0.67 0.334% * 17.4364% (0.20 10.00 0.02 0.02) = 1.658% kept QG2 THR 77 - HA VAL 70 17.89 +/- 0.30 0.159% * 8.7452% (0.99 1.00 0.02 0.02) = 0.396% HB2 LEU 31 - HA VAL 70 13.89 +/- 0.61 0.749% * 1.3614% (0.15 1.00 0.02 0.02) = 0.291% QG2 THR 23 - HA SER 48 12.04 +/- 0.84 1.923% * 0.4475% (0.05 1.00 0.02 0.02) = 0.245% QB ALA 88 - HA VAL 70 19.66 +/- 0.44 0.090% * 7.6536% (0.87 1.00 0.02 0.02) = 0.196% HB2 LEU 31 - HB2 SER 82 14.26 +/- 0.86 0.655% * 0.6597% (0.07 1.00 0.02 0.02) = 0.123% QG2 THR 23 - HA VAL 70 19.60 +/- 0.46 0.092% * 1.9644% (0.22 1.00 0.02 0.02) = 0.051% HG2 LYS+ 38 - HB2 SER 82 24.87 +/- 1.00 0.023% * 2.2495% (0.25 1.00 0.02 0.02) = 0.014% HG2 LYS+ 111 - HA VAL 70 23.91 +/- 0.50 0.028% * 1.7461% (0.20 1.00 0.02 0.02) = 0.014% HG2 LYS+ 99 - HB2 SER 82 25.58 +/- 0.56 0.018% * 1.7578% (0.20 1.00 0.02 0.02) = 0.009% HG2 LYS+ 111 - HA SER 48 20.45 +/- 0.51 0.071% * 0.3978% (0.05 1.00 0.02 0.02) = 0.008% HG2 LYS+ 111 - HB2 SER 82 24.95 +/- 0.81 0.022% * 0.8462% (0.10 1.00 0.02 0.02) = 0.005% HB2 LEU 31 - HA SER 48 22.55 +/- 0.77 0.040% * 0.3102% (0.04 1.00 0.02 0.02) = 0.004% HG2 LYS+ 99 - HA SER 48 29.28 +/- 0.67 0.008% * 0.8264% (0.09 1.00 0.02 0.02) = 0.002% HG2 LYS+ 38 - HA SER 48 31.68 +/- 0.62 0.005% * 1.0576% (0.12 1.00 0.02 0.02) = 0.002% Distance limit 3.37 A violated in 20 structures by 2.76 A, eliminated. Peak unassigned. Peak 2853 (8.14, 4.01, 61.79 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.17, residual support = 32.2: O HN LEU 71 - HA VAL 70 2.24 +/- 0.02 99.992% * 99.0676% (0.87 5.17 32.22) = 100.000% kept HN THR 26 - HB2 SER 82 11.33 +/- 0.64 0.006% * 0.0534% (0.12 0.02 0.02) = 0.000% HN GLU- 114 - HA VAL 70 21.66 +/- 0.43 0.000% * 0.2151% (0.49 0.02 0.02) = 0.000% HN THR 26 - HA VAL 70 19.46 +/- 0.51 0.000% * 0.1102% (0.25 0.02 0.02) = 0.000% HN GLN 116 - HA VAL 70 18.77 +/- 0.44 0.000% * 0.0598% (0.14 0.02 0.02) = 0.000% HN LEU 71 - HB2 SER 82 23.16 +/- 0.64 0.000% * 0.1857% (0.42 0.02 0.02) = 0.000% HN THR 26 - HA SER 48 17.54 +/- 0.84 0.000% * 0.0251% (0.06 0.02 0.02) = 0.000% HN LEU 71 - HA SER 48 23.82 +/- 0.50 0.000% * 0.0873% (0.20 0.02 0.02) = 0.000% HN GLU- 114 - HA SER 48 21.99 +/- 0.30 0.000% * 0.0490% (0.11 0.02 0.02) = 0.000% HN GLU- 114 - HB2 SER 82 27.14 +/- 0.45 0.000% * 0.1042% (0.24 0.02 0.02) = 0.000% HN GLN 116 - HA SER 48 21.95 +/- 0.22 0.000% * 0.0136% (0.03 0.02 0.02) = 0.000% HN GLN 116 - HB2 SER 82 27.85 +/- 0.39 0.000% * 0.0290% (0.07 0.02 0.02) = 0.000% Distance limit 2.82 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 = 0.955, support = 3.3, residual support = 35.1: T HZ PHE 72 - HB VAL 70 3.81 +/- 0.48 42.752% * 95.0244% (1.00 10.00 3.30 35.11) = 93.857% kept QD PHE 72 - HB VAL 70 3.65 +/- 0.59 55.686% * 4.7738% (0.31 1.00 3.25 35.11) = 6.142% kept T HZ PHE 72 - QG GLN 17 9.77 +/- 0.45 0.171% * 0.1765% (0.19 10.00 0.02 0.02) = 0.001% QD PHE 72 - QG GLN 17 6.81 +/- 0.45 1.350% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QE PHE 45 - HB VAL 70 13.45 +/- 0.39 0.023% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% QE PHE 45 - QG GLN 17 14.27 +/- 0.78 0.018% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 1 structures by 0.07 A, kept. Peak 2855 (7.00, 2.20, 34.17 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.3, residual support = 35.1: QE PHE 72 - HB VAL 70 2.10 +/- 0.49 99.908% * 98.5990% (0.73 3.30 35.11) = 100.000% kept QE PHE 72 - QG GLN 17 8.01 +/- 0.35 0.078% * 0.1111% (0.13 0.02 0.02) = 0.000% QD PHE 95 - HB VAL 70 11.44 +/- 0.53 0.007% * 0.3090% (0.38 0.02 0.02) = 0.000% QD PHE 95 - QG GLN 17 13.06 +/- 0.38 0.005% * 0.0574% (0.07 0.02 0.02) = 0.000% HN ALA 47 - QG GLN 17 16.55 +/- 0.84 0.001% * 0.1447% (0.18 0.02 0.02) = 0.000% HN ALA 47 - HB VAL 70 20.51 +/- 0.63 0.000% * 0.7788% (0.95 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.02 A, kept. Peak 2856 (7.99, 2.20, 34.17 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 4.63, residual support = 83.4: O HN VAL 70 - HB VAL 70 2.59 +/- 0.34 99.929% * 99.7139% (0.76 4.63 83.38) = 100.000% kept HN VAL 70 - QG GLN 17 9.14 +/- 0.76 0.070% * 0.0800% (0.14 0.02 0.02) = 0.000% HN GLU- 79 - HB VAL 70 22.53 +/- 0.48 0.000% * 0.1739% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - QG GLN 17 18.08 +/- 1.08 0.001% * 0.0323% (0.06 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.04 A, kept. Peak 2857 (8.01, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 5.16, residual support = 83.4: HN VAL 70 - QG1 VAL 70 2.20 +/- 0.32 99.997% * 98.3863% (0.28 5.16 83.38) = 100.000% kept HN THR 94 - QG1 VAL 70 14.88 +/- 0.55 0.002% * 0.5150% (0.38 0.02 0.02) = 0.000% HN GLU- 79 - QG1 VAL 70 20.09 +/- 0.72 0.000% * 1.0987% (0.80 0.02 0.02) = 0.000% Distance limit 3.22 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 = 1.22: HN VAL 42 - QG2 VAL 70 3.18 +/- 0.40 96.919% * 57.2862% (0.35 1.27 1.25) = 98.171% kept HN LEU 73 - QG2 VAL 70 6.01 +/- 0.37 2.481% * 41.3662% (0.35 0.92 0.02) = 1.814% kept HN ILE 19 - QG2 VAL 70 7.79 +/- 0.50 0.600% * 1.3476% (0.52 0.02 0.02) = 0.014% Distance limit 3.68 A violated in 1 structures by 0.04 A, kept. Peak 2860 (1.46, 0.19, 22.28 ppm): 11 chemical-shift based assignments, quality = 0.467, support = 4.01, residual support = 32.7: T HG LEU 40 - QG2 VAL 70 2.61 +/- 0.79 56.908% * 69.5263% (0.54 10.00 4.01 32.71) = 78.199% kept T HB3 LEU 40 - QG2 VAL 70 3.01 +/- 0.88 38.500% * 28.6467% (0.22 10.00 3.99 32.71) = 21.798% kept HB3 LEU 67 - QG2 VAL 70 3.56 +/- 0.31 3.904% * 0.0194% (0.15 1.00 0.02 0.21) = 0.001% T HG LEU 73 - QG2 VAL 70 6.43 +/- 0.48 0.104% * 0.4508% (0.35 10.00 0.02 0.02) = 0.001% HG LEU 67 - QG2 VAL 70 5.18 +/- 0.73 0.519% * 0.0691% (0.53 1.00 0.02 0.21) = 0.001% T HB3 LEU 115 - QG2 VAL 70 11.82 +/- 0.56 0.003% * 0.6953% (0.54 10.00 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 VAL 70 8.02 +/- 0.72 0.032% * 0.0312% (0.24 1.00 0.02 0.02) = 0.000% T HG LEU 115 - QG2 VAL 70 13.29 +/- 0.74 0.002% * 0.4508% (0.35 10.00 0.02 0.02) = 0.000% QB ALA 120 - QG2 VAL 70 10.03 +/- 0.39 0.009% * 0.0451% (0.35 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 VAL 70 11.06 +/- 0.66 0.005% * 0.0533% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 61 - QG2 VAL 70 9.29 +/- 0.40 0.013% * 0.0122% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2861 (6.70, 0.19, 22.28 ppm): 3 chemical-shift based assignments, quality = 0.399, support = 2.81, residual support = 35.1: T QD PHE 72 - QG2 VAL 70 3.20 +/- 0.53 59.388% * 53.1587% (0.43 10.00 1.84 35.11) = 62.461% kept T HZ PHE 72 - QG2 VAL 70 3.52 +/- 0.61 40.543% * 46.7974% (0.35 10.00 4.44 35.11) = 37.538% kept QE PHE 45 - QG2 VAL 70 10.00 +/- 0.33 0.069% * 0.0439% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 1 structures by 0.03 A, kept. Peak 2862 (6.99, 0.19, 22.28 ppm): 3 chemical-shift based assignments, quality = 0.536, support = 4.44, residual support = 35.1: QE PHE 72 - QG2 VAL 70 2.58 +/- 0.50 99.990% * 99.6110% (0.54 4.44 35.11) = 100.000% kept HD22 ASN 28 - QG2 VAL 70 13.36 +/- 0.44 0.008% * 0.1530% (0.18 0.02 0.02) = 0.000% HN ALA 47 - QG2 VAL 70 16.64 +/- 0.49 0.002% * 0.2360% (0.28 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.01 A, kept. Peak 2863 (8.16, 0.19, 22.28 ppm): 5 chemical-shift based assignments, quality = 0.507, support = 6.45, residual support = 32.2: HN LEU 71 - QG2 VAL 70 2.41 +/- 0.22 99.963% * 99.3860% (0.51 6.45 32.22) = 100.000% kept HN PHE 60 - QG2 VAL 70 9.83 +/- 0.49 0.024% * 0.0441% (0.07 0.02 0.02) = 0.000% HN THR 118 - QG2 VAL 70 11.82 +/- 0.47 0.008% * 0.0905% (0.15 0.02 0.02) = 0.000% HN GLN 116 - QG2 VAL 70 13.40 +/- 0.44 0.004% * 0.1713% (0.28 0.02 0.02) = 0.000% HN GLU- 114 - QG2 VAL 70 15.68 +/- 0.44 0.001% * 0.3080% (0.51 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.01 A, kept. Peak 2864 (6.70, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.657, support = 2.01, residual support = 35.1: T HZ PHE 72 - QG1 VAL 70 3.91 +/- 0.84 67.162% * 87.8415% (0.65 10.00 2.00 35.11) = 93.720% kept QD PHE 72 - QG1 VAL 70 4.56 +/- 0.68 32.737% * 12.0760% (0.80 1.00 2.22 35.11) = 6.280% kept QE PHE 45 - QG1 VAL 70 12.08 +/- 0.60 0.100% * 0.0825% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.23 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 3.46 +/- 0.29 99.947% * 95.8609% (0.92 0.75 2.75) = 99.999% kept HA HIS 122 - HB2 LEU 71 13.49 +/- 0.89 0.032% * 2.6725% (0.97 0.02 0.02) = 0.001% HA PHE 45 - HB2 LEU 71 14.54 +/- 0.34 0.020% * 1.0393% (0.38 0.02 0.02) = 0.000% HA MET 92 - HB2 LEU 71 22.94 +/- 0.75 0.001% * 0.4273% (0.15 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.07 A, kept. Peak 2866 (8.16, 1.80, 44.15 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.38, residual support = 139.1: O HN LEU 71 - HB2 LEU 71 2.55 +/- 0.29 99.995% * 99.3795% (0.95 6.38 139.09) = 100.000% kept HN PHE 60 - HB2 LEU 71 14.50 +/- 0.61 0.004% * 0.0445% (0.14 0.02 0.02) = 0.000% HN GLN 116 - HB2 LEU 71 20.56 +/- 0.44 0.000% * 0.1731% (0.53 0.02 0.02) = 0.000% HN GLU- 114 - HB2 LEU 71 22.97 +/- 0.41 0.000% * 0.3113% (0.95 0.02 0.02) = 0.000% HN THR 118 - HB2 LEU 71 18.93 +/- 0.53 0.001% * 0.0915% (0.28 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2867 (8.16, 1.20, 44.15 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.31, residual support = 139.1: O HN LEU 71 - HB3 LEU 71 2.77 +/- 0.50 99.989% * 99.3718% (0.95 6.31 139.09) = 100.000% kept HN PHE 60 - HB3 LEU 71 14.71 +/- 0.63 0.008% * 0.0451% (0.14 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 71 20.95 +/- 0.53 0.001% * 0.1753% (0.53 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 71 23.46 +/- 0.60 0.000% * 0.3152% (0.95 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 71 19.42 +/- 0.57 0.001% * 0.0926% (0.28 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2870 (1.81, 1.24, 27.63 ppm): 20 chemical-shift based assignments, quality = 0.965, support = 4.94, residual support = 139.1: O HB2 LEU 71 - HG LEU 71 2.48 +/- 0.09 98.788% * 97.5072% (0.97 4.94 139.09) = 99.998% kept HB VAL 41 - HG LEU 71 6.42 +/- 0.86 0.545% * 0.1989% (0.49 0.02 2.75) = 0.001% HB3 GLN 17 - HG LEU 71 9.55 +/- 1.73 0.055% * 0.1989% (0.49 0.02 0.02) = 0.000% HB3 GLN 17 - HG13 ILE 19 6.80 +/- 1.11 0.377% * 0.0285% (0.07 0.02 0.02) = 0.000% HB2 LEU 71 - HG13 ILE 19 7.59 +/- 1.02 0.182% * 0.0565% (0.14 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 71 12.62 +/- 0.76 0.006% * 0.4006% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HG LEU 71 12.62 +/- 0.69 0.006% * 0.2807% (0.69 0.02 0.02) = 0.000% QB LYS+ 102 - HG LEU 71 14.57 +/- 0.90 0.003% * 0.4087% (1.00 0.02 0.02) = 0.000% HB VAL 41 - HG13 ILE 19 10.49 +/- 0.85 0.021% * 0.0285% (0.07 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 19 12.23 +/- 0.66 0.007% * 0.0574% (0.14 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 71 14.56 +/- 0.50 0.003% * 0.1394% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 19 14.06 +/- 0.62 0.003% * 0.0402% (0.10 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 71 21.96 +/- 1.02 0.000% * 0.3773% (0.92 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 71 18.12 +/- 0.87 0.001% * 0.0631% (0.15 0.02 0.02) = 0.000% QB LYS+ 102 - HG13 ILE 19 18.66 +/- 1.10 0.001% * 0.0586% (0.14 0.02 0.02) = 0.000% HG12 ILE 103 - HG13 ILE 19 17.60 +/- 0.67 0.001% * 0.0200% (0.05 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 19 20.71 +/- 0.59 0.000% * 0.0541% (0.13 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 71 25.90 +/- 1.18 0.000% * 0.0631% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 19 20.57 +/- 1.19 0.000% * 0.0090% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 19 23.91 +/- 0.67 0.000% * 0.0090% (0.02 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2873 (8.14, 0.96, 23.45 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.8, residual support = 139.1: HN LEU 71 - QD2 LEU 71 3.85 +/- 0.17 99.889% * 99.7053% (0.87 6.80 139.09) = 100.000% kept HN THR 26 - QD2 LEU 71 12.49 +/- 0.64 0.098% * 0.0843% (0.25 0.02 0.02) = 0.000% HN GLU- 114 - QD2 LEU 71 20.54 +/- 0.43 0.005% * 0.1646% (0.49 0.02 0.02) = 0.000% HN GLN 116 - QD2 LEU 71 18.25 +/- 0.47 0.009% * 0.0458% (0.14 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.13 A, kept. Peak 2874 (9.37, 0.96, 23.45 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 5.28, residual support = 19.7: HN PHE 72 - QD2 LEU 71 3.00 +/- 0.36 99.983% * 99.5664% (0.73 5.28 19.74) = 100.000% kept HN LEU 104 - QD2 LEU 71 13.17 +/- 0.38 0.017% * 0.4336% (0.84 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.03 A, kept. Peak 2875 (8.96, 5.27, 56.60 ppm): 4 chemical-shift based assignments, quality = 0.612, support = 4.6, residual support = 34.3: O HN LEU 73 - HA PHE 72 2.30 +/- 0.03 61.931% * 79.8191% (0.61 5.10 38.59) = 86.986% kept HN VAL 42 - HA PHE 72 2.52 +/- 0.17 37.351% * 19.7996% (0.61 1.27 5.68) = 13.014% kept HN ILE 19 - HA PHE 72 4.90 +/- 0.30 0.716% * 0.0684% (0.13 0.02 0.02) = 0.001% HN LYS+ 106 - HA PHE 72 13.83 +/- 0.33 0.001% * 0.3129% (0.61 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 2876 (9.35, 5.27, 56.60 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 5.12, residual support = 86.6: O HN PHE 72 - HA PHE 72 2.92 +/- 0.01 99.971% * 99.9164% (0.71 5.12 86.59) = 100.000% kept HN LEU 104 - HA PHE 72 11.41 +/- 0.29 0.029% * 0.0836% (0.15 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2877 (1.43, 5.27, 56.60 ppm): 12 chemical-shift based assignments, quality = 0.371, support = 2.51, residual support = 38.5: HG LEU 73 - HA PHE 72 3.80 +/- 0.30 90.239% * 89.0591% (0.37 2.51 38.59) = 99.863% kept HG12 ILE 19 - HA PHE 72 7.23 +/- 0.68 4.269% * 1.4055% (0.74 0.02 0.02) = 0.075% HB3 LEU 67 - HA PHE 72 7.25 +/- 0.81 2.311% * 1.2633% (0.66 0.02 35.44) = 0.036% QB ALA 61 - HA PHE 72 9.15 +/- 0.45 0.513% * 1.4055% (0.74 0.02 0.02) = 0.009% HB3 LYS+ 74 - HA PHE 72 7.94 +/- 0.37 1.191% * 0.5987% (0.31 0.02 0.02) = 0.009% QB LEU 98 - HA PHE 72 8.03 +/- 0.61 1.172% * 0.2882% (0.15 0.02 0.02) = 0.004% QG LYS+ 66 - HA PHE 72 11.02 +/- 0.49 0.158% * 1.0004% (0.52 0.02 0.14) = 0.002% HG LEU 80 - HA PHE 72 13.85 +/- 0.90 0.041% * 1.4531% (0.76 0.02 0.02) = 0.001% QB ALA 110 - HA PHE 72 14.82 +/- 0.48 0.027% * 1.4435% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - HA PHE 72 14.55 +/- 0.75 0.030% * 0.8833% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA PHE 72 15.81 +/- 1.96 0.027% * 0.6529% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA PHE 72 15.57 +/- 0.88 0.020% * 0.5466% (0.29 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 1 structures by 0.44 A, kept. Peak 2878 (0.78, 2.83, 40.30 ppm): 6 chemical-shift based assignments, quality = 0.819, support = 5.57, residual support = 38.6: QD2 LEU 73 - HB2 PHE 72 4.04 +/- 0.16 92.249% * 98.9664% (0.82 5.57 38.59) = 99.991% kept QG1 VAL 41 - HB2 PHE 72 7.41 +/- 0.72 2.842% * 0.1237% (0.28 0.02 0.02) = 0.004% QG1 VAL 43 - HB2 PHE 72 6.80 +/- 0.63 4.554% * 0.0718% (0.17 0.02 0.02) = 0.004% QD1 ILE 56 - HB2 PHE 72 11.59 +/- 0.63 0.179% * 0.3501% (0.81 0.02 0.02) = 0.001% HG LEU 31 - HB2 PHE 72 11.95 +/- 0.70 0.156% * 0.3253% (0.75 0.02 0.02) = 0.001% HG3 LYS+ 121 - HB2 PHE 72 16.75 +/- 0.86 0.019% * 0.1626% (0.37 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 7 structures by 0.49 A, kept. Peak 2879 (0.40, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.6, residual support = 42.3: T QB ALA 64 - HB2 PHE 72 2.89 +/- 0.43 99.990% * 99.9825% (0.84 10.00 2.60 42.28) = 100.000% kept QB ALA 47 - HB2 PHE 72 14.48 +/- 0.60 0.010% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.01 A, kept. Peak 2880 (0.77, 2.28, 40.30 ppm): 7 chemical-shift based assignments, quality = 0.653, support = 5.18, residual support = 32.2: QD2 LEU 73 - HB3 PHE 72 4.41 +/- 0.20 19.416% * 93.6992% (0.72 6.15 38.59) = 81.980% kept QG2 VAL 18 - HB3 PHE 72 3.39 +/- 0.56 77.746% * 5.1344% (0.33 0.75 3.22) = 17.988% kept QG1 VAL 41 - HB3 PHE 72 7.33 +/- 0.77 1.309% * 0.2921% (0.69 0.02 0.02) = 0.017% QG1 VAL 43 - HB3 PHE 72 6.99 +/- 0.47 1.279% * 0.2213% (0.53 0.02 0.02) = 0.013% HG LEU 31 - HB3 PHE 72 12.11 +/- 0.85 0.050% * 0.3451% (0.82 0.02 0.02) = 0.001% QG2 THR 46 - HB3 PHE 72 10.09 +/- 0.84 0.142% * 0.1014% (0.24 0.02 0.02) = 0.001% QD1 ILE 56 - HB3 PHE 72 11.82 +/- 0.89 0.058% * 0.2065% (0.49 0.02 0.02) = 0.001% Distance limit 3.43 A violated in 0 structures by 0.10 A, kept. Peak 2881 (0.41, 2.28, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.83, residual support = 42.3: T QB ALA 64 - HB3 PHE 72 2.82 +/- 0.54 99.976% * 99.9693% (0.63 10.00 2.83 42.28) = 100.000% kept QD1 LEU 115 - HB3 PHE 72 12.41 +/- 0.87 0.024% * 0.0307% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.01 A, kept. Peak 2882 (4.02, 2.83, 40.30 ppm): 9 chemical-shift based assignments, quality = 0.473, support = 0.75, residual support = 3.22: T HA VAL 18 - HB2 PHE 72 2.78 +/- 0.53 99.147% * 97.7542% (0.47 10.00 0.75 3.22) = 99.998% kept HA VAL 70 - HB2 PHE 72 7.93 +/- 0.43 0.260% * 0.4513% (0.82 1.00 0.02 35.11) = 0.001% HA1 GLY 16 - HB2 PHE 72 7.59 +/- 1.05 0.556% * 0.1280% (0.23 1.00 0.02 0.02) = 0.001% HA GLN 116 - HB2 PHE 72 14.82 +/- 0.70 0.008% * 0.4513% (0.82 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 PHE 72 13.38 +/- 0.76 0.012% * 0.2793% (0.51 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 PHE 72 14.12 +/- 0.58 0.008% * 0.3519% (0.64 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PHE 72 15.20 +/- 0.36 0.006% * 0.2793% (0.51 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PHE 72 20.76 +/- 0.81 0.001% * 0.2241% (0.41 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 PHE 72 17.69 +/- 0.77 0.003% * 0.0806% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.01 A, kept. Peak 2883 (4.03, 2.28, 40.30 ppm): 8 chemical-shift based assignments, quality = 0.152, support = 1.59, residual support = 3.21: HA VAL 18 - HB3 PHE 72 2.76 +/- 0.66 97.646% * 63.1805% (0.15 1.00 1.59 3.22) = 99.876% kept HA1 GLY 16 - HB3 PHE 72 7.21 +/- 1.61 1.891% * 3.2926% (0.63 1.00 0.02 0.02) = 0.101% HA VAL 70 - HB3 PHE 72 7.71 +/- 0.49 0.415% * 2.7502% (0.53 1.00 0.02 35.11) = 0.018% T HA LYS+ 33 - HB3 PHE 72 14.07 +/- 0.57 0.010% * 13.9950% (0.27 10.00 0.02 0.02) = 0.002% HB2 SER 37 - HB3 PHE 72 13.23 +/- 1.05 0.015% * 4.4445% (0.85 1.00 0.02 0.02) = 0.001% T HA GLU- 29 - HB3 PHE 72 15.25 +/- 0.34 0.007% * 8.9733% (0.17 10.00 0.02 0.02) = 0.001% HA GLN 116 - HB3 PHE 72 14.97 +/- 0.65 0.014% * 2.7502% (0.53 1.00 0.02 0.02) = 0.001% HB2 SER 82 - HB3 PHE 72 21.04 +/- 0.89 0.001% * 0.6137% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.72 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 = 4.54, residual support = 86.6: O T QD PHE 72 - HB3 PHE 72 2.47 +/- 0.15 99.382% * 99.0530% (0.87 10.00 4.54 86.59) = 100.000% kept T QE PHE 45 - HB3 PHE 72 10.13 +/- 0.86 0.022% * 0.9164% (0.80 10.00 0.02 0.02) = 0.000% HZ PHE 72 - HB3 PHE 72 5.84 +/- 0.00 0.596% * 0.0306% (0.27 1.00 0.02 86.59) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2885 (6.69, 2.83, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 4.34, residual support = 86.6: O T QD PHE 72 - HB2 PHE 72 2.46 +/- 0.19 99.363% * 99.8767% (0.83 10.00 4.34 86.59) = 100.000% kept HZ PHE 72 - HB2 PHE 72 5.84 +/- 0.00 0.612% * 0.0309% (0.26 1.00 0.02 86.59) = 0.000% QE PHE 45 - HB2 PHE 72 9.82 +/- 0.72 0.026% * 0.0924% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2886 (9.37, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.79, support = 5.04, residual support = 86.6: O HN PHE 72 - HB2 PHE 72 3.00 +/- 0.63 99.979% * 99.7631% (0.79 5.04 86.59) = 100.000% kept HN LEU 104 - HB2 PHE 72 13.56 +/- 0.49 0.021% * 0.2369% (0.47 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.03 A, kept. Peak 2887 (2.03, 5.57, 52.40 ppm): 12 chemical-shift based assignments, quality = 0.855, support = 0.0199, residual support = 4.5: HB2 GLN 30 - HA LEU 73 5.63 +/- 0.35 57.929% * 10.7462% (0.80 0.02 4.75) = 55.474% kept HG3 GLN 30 - HA LEU 73 6.26 +/- 0.74 33.120% * 13.3017% (0.99 0.02 4.75) = 39.258% kept HB2 GLN 17 - HA LEU 73 8.49 +/- 0.74 5.754% * 6.5324% (0.49 0.02 0.02) = 3.350% kept QB GLU- 15 - HA LEU 73 10.07 +/- 0.86 2.049% * 6.5324% (0.49 0.02 0.02) = 1.193% kept HB3 PRO 68 - HA LEU 73 14.55 +/- 1.58 0.263% * 11.6413% (0.87 0.02 0.02) = 0.272% HB3 GLU- 25 - HA LEU 73 13.88 +/- 0.52 0.282% * 4.1422% (0.31 0.02 0.02) = 0.104% HB ILE 119 - HA LEU 73 16.51 +/- 0.47 0.098% * 10.7462% (0.80 0.02 0.02) = 0.094% HB3 GLU- 100 - HA LEU 73 17.21 +/- 0.71 0.075% * 11.6413% (0.87 0.02 0.02) = 0.078% HB2 PRO 93 - HA LEU 73 14.03 +/- 0.61 0.268% * 2.9879% (0.22 0.02 0.02) = 0.071% HB VAL 108 - HA LEU 73 16.62 +/- 1.03 0.098% * 7.5980% (0.57 0.02 0.02) = 0.067% HB2 ARG+ 54 - HA LEU 73 19.10 +/- 0.77 0.043% * 6.5324% (0.49 0.02 0.02) = 0.025% HB2 LYS+ 111 - HA LEU 73 21.33 +/- 0.37 0.021% * 7.5980% (0.57 0.02 0.02) = 0.014% Distance limit 3.61 A violated in 20 structures by 1.52 A, eliminated. Peak unassigned. Peak 2888 (8.49, 5.57, 52.40 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.48, residual support = 39.7: O HN LYS+ 74 - HA LEU 73 2.34 +/- 0.11 99.982% * 98.7425% (0.69 5.48 39.69) = 100.000% kept HN THR 46 - HA LEU 73 9.95 +/- 0.31 0.017% * 0.1460% (0.28 0.02 0.02) = 0.000% HN MET 11 - HA LEU 73 20.64 +/- 2.60 0.000% * 0.5067% (0.97 0.02 0.02) = 0.000% HN LYS+ 112 - HA LEU 73 20.92 +/- 0.41 0.000% * 0.5238% (1.00 0.02 0.02) = 0.000% HN MET 92 - HA LEU 73 18.19 +/- 0.32 0.000% * 0.0810% (0.15 0.02 0.02) = 0.000% Distance limit 2.83 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 = 0.741, support = 5.83, residual support = 148.2: O HN LEU 73 - HA LEU 73 2.93 +/- 0.01 39.689% * 92.8892% (0.80 6.24 163.44) = 90.425% kept HN ILE 19 - HA LEU 73 2.71 +/- 0.55 59.899% * 6.5150% (0.18 2.00 4.28) = 9.572% kept HN VAL 42 - HA LEU 73 6.45 +/- 0.30 0.410% * 0.2979% (0.80 0.02 2.26) = 0.003% HN LYS+ 106 - HA LEU 73 16.56 +/- 0.35 0.001% * 0.2979% (0.80 0.02 0.02) = 0.000% Distance limit 3.18 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 = 6.07, residual support = 163.4: O HN LEU 73 - HB2 LEU 73 3.45 +/- 0.36 97.595% * 98.8086% (0.38 6.07 163.44) = 99.992% kept HN VAL 42 - HB2 LEU 73 6.50 +/- 0.49 2.393% * 0.3256% (0.38 0.02 2.26) = 0.008% HN LYS+ 106 - HB2 LEU 73 15.63 +/- 0.70 0.012% * 0.8657% (1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2891 (4.68, 1.70, 46.21 ppm): 3 chemical-shift based assignments, quality = 0.8, support = 2.0, residual support = 8.32: HA VAL 43 - HB2 LEU 73 3.70 +/- 0.54 99.522% * 87.9404% (0.80 1.00 2.00 8.33) = 99.944% kept T HA HIS 22 - HB2 LEU 73 9.88 +/- 0.70 0.443% * 10.9830% (1.00 10.00 0.02 0.02) = 0.056% HA ASN 69 - HB2 LEU 73 14.39 +/- 0.29 0.036% * 1.0766% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.15 A, kept. Peak 2892 (8.50, 1.38, 46.21 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 5.33, residual support = 39.7: HN LYS+ 74 - HB3 LEU 73 3.42 +/- 0.38 99.961% * 97.4460% (0.25 5.33 39.69) = 100.000% kept HN ASP- 78 - HB3 LEU 73 13.56 +/- 0.44 0.033% * 0.6029% (0.41 0.02 0.02) = 0.000% HN MET 11 - HB3 LEU 73 21.57 +/- 2.87 0.003% * 0.8303% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - HB3 LEU 73 21.38 +/- 0.94 0.002% * 1.1208% (0.76 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.779, support = 5.39, residual support = 155.5: HN LEU 73 - HG LEU 73 3.09 +/- 0.24 62.650% * 65.4616% (0.80 5.55 163.44) = 93.092% kept HN VAL 42 - HG LEU 73 4.57 +/- 0.62 7.269% * 23.3980% (0.80 1.98 2.26) = 3.860% kept HN ILE 19 - HG12 ILE 19 3.93 +/- 0.35 16.516% * 5.1459% (0.06 6.11 169.98) = 1.929% kept HN VAL 42 - HG LEU 40 4.88 +/- 1.29 9.313% * 5.2646% (0.15 2.39 1.81) = 1.113% kept HN ILE 19 - HG LEU 73 5.48 +/- 0.65 3.232% * 0.0516% (0.18 0.02 4.28) = 0.004% HN LEU 73 - HG12 ILE 19 7.08 +/- 0.63 0.624% * 0.0771% (0.26 0.02 4.28) = 0.001% HN VAL 42 - HG12 ILE 19 9.26 +/- 0.68 0.104% * 0.0771% (0.26 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 40 8.78 +/- 1.27 0.149% * 0.0440% (0.15 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 11.43 +/- 0.41 0.025% * 0.0440% (0.15 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 15.17 +/- 0.69 0.004% * 0.2359% (0.80 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 80 11.69 +/- 0.89 0.024% * 0.0287% (0.10 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 11.84 +/- 1.45 0.023% * 0.0096% (0.03 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 115 11.02 +/- 0.57 0.033% * 0.0065% (0.02 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 14.74 +/- 0.98 0.006% * 0.0287% (0.10 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 12.62 +/- 0.85 0.016% * 0.0063% (0.02 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 20.71 +/- 0.55 0.001% * 0.0771% (0.26 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 115 15.48 +/- 0.70 0.004% * 0.0065% (0.02 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 19.83 +/- 1.13 0.001% * 0.0287% (0.10 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 115 15.58 +/- 0.78 0.004% * 0.0065% (0.02 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 115 17.74 +/- 0.76 0.002% * 0.0014% (0.00 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.214, support = 0.02, residual support = 0.02: HN LEU 71 - HG LEU 73 6.65 +/- 0.37 19.402% * 15.0226% (0.28 0.02 0.02) = 48.578% kept HN LEU 71 - HG LEU 40 5.39 +/- 0.97 61.899% * 2.8008% (0.05 0.02 0.02) = 28.894% kept HN THR 26 - HG LEU 80 7.00 +/- 0.70 13.613% * 5.4916% (0.10 0.02 0.02) = 12.460% kept HN THR 26 - HG LEU 73 11.45 +/- 0.59 0.695% * 45.1304% (0.84 0.02 0.02) = 5.229% kept HN LEU 71 - HG12 ILE 19 8.92 +/- 0.76 3.492% * 4.9061% (0.09 0.02 0.02) = 2.855% kept HN THR 26 - HG12 ILE 19 11.33 +/- 0.61 0.788% * 14.7389% (0.27 0.02 0.02) = 1.936% kept HN THR 26 - HG LEU 40 19.95 +/- 1.21 0.022% * 8.4139% (0.16 0.02 0.02) = 0.030% HN LEU 71 - HG LEU 80 17.71 +/- 0.92 0.050% * 1.8280% (0.03 0.02 0.02) = 0.015% HN LEU 71 - HG LEU 115 18.77 +/- 0.78 0.036% * 0.4165% (0.01 0.02 0.02) = 0.003% HN THR 26 - HG LEU 115 27.16 +/- 0.82 0.004% * 1.2512% (0.02 0.02 0.02) = 0.001% Distance limit 3.82 A violated in 15 structures by 1.04 A, eliminated. Peak unassigned. Peak 2895 (8.97, 0.78, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 7.79, residual support = 163.4: HN LEU 73 - QD2 LEU 73 2.36 +/- 0.64 91.011% * 98.6719% (0.38 7.80 163.44) = 99.975% kept HN VAL 42 - QD2 LEU 73 3.56 +/- 0.68 8.722% * 0.2531% (0.38 0.02 2.26) = 0.025% HN LYS+ 106 - HG3 LYS+ 121 7.21 +/- 0.60 0.255% * 0.2295% (0.34 0.02 0.02) = 0.001% HN LYS+ 106 - QD2 LEU 73 12.67 +/- 1.29 0.005% * 0.6729% (1.00 0.02 0.02) = 0.000% HN VAL 42 - HG3 LYS+ 121 13.67 +/- 0.69 0.005% * 0.0863% (0.13 0.02 0.02) = 0.000% HN LEU 73 - HG3 LYS+ 121 16.55 +/- 0.64 0.002% * 0.0863% (0.13 0.02 0.02) = 0.000% Distance limit 3.52 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 = 5.62, residual support = 39.7: HN LYS+ 74 - QD2 LEU 73 4.05 +/- 0.30 99.804% * 96.6611% (0.25 5.62 39.69) = 99.999% kept HN ASP- 78 - QD2 LEU 73 12.99 +/- 0.53 0.109% * 0.5671% (0.41 0.02 0.02) = 0.001% HN MET 11 - QD2 LEU 73 17.28 +/- 2.54 0.028% * 0.7810% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - QD2 LEU 73 17.79 +/- 1.20 0.019% * 1.0542% (0.76 0.02 0.02) = 0.000% HN LYS+ 112 - HG3 LYS+ 121 15.94 +/- 0.58 0.032% * 0.3595% (0.26 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 LYS+ 121 20.60 +/- 0.59 0.006% * 0.1173% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 121 26.52 +/- 0.54 0.001% * 0.1934% (0.14 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 121 33.56 +/- 2.89 0.000% * 0.2663% (0.19 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 2 structures by 0.27 A, kept. Peak 2898 (8.50, 1.48, 36.69 ppm): 4 chemical-shift based assignments, quality = 0.2, support = 5.77, residual support = 178.2: O HN LYS+ 74 - HB2 LYS+ 74 3.09 +/- 0.22 99.920% * 97.6352% (0.20 5.77 178.18) = 100.000% kept HN ASP- 78 - HB2 LYS+ 74 10.85 +/- 0.75 0.076% * 0.5583% (0.33 0.02 0.02) = 0.000% HN LYS+ 112 - HB2 LYS+ 74 18.47 +/- 0.48 0.002% * 1.0378% (0.61 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 74 23.21 +/- 3.15 0.001% * 0.7688% (0.45 0.02 0.02) = 0.000% Distance limit 3.46 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 = 27.6: HN VAL 75 - HB3 LYS+ 74 4.19 +/- 0.15 99.576% * 23.3279% (0.41 0.02 27.86) = 99.145% kept HN ASP- 78 - HB3 LYS+ 74 10.53 +/- 0.48 0.401% * 49.2209% (0.87 0.02 0.02) = 0.842% HN LYS+ 112 - HB3 LYS+ 74 19.45 +/- 0.58 0.011% * 17.5137% (0.31 0.02 0.02) = 0.008% HN MET 11 - HB3 LYS+ 74 22.90 +/- 3.29 0.013% * 9.9375% (0.18 0.02 0.02) = 0.005% Distance limit 3.58 A violated in 10 structures by 0.61 A, eliminated. Peak unassigned. Peak 2900 (8.52, 1.24, 25.23 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 5.65, residual support = 27.9: HN VAL 75 - HG2 LYS+ 74 2.83 +/- 0.64 99.895% * 99.5050% (0.84 5.65 27.86) = 100.000% kept HN ASP- 78 - HG2 LYS+ 74 9.20 +/- 1.20 0.099% * 0.4132% (0.98 0.02 0.02) = 0.000% HN VAL 75 - HG3 LYS+ 111 17.78 +/- 0.43 0.004% * 0.0376% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 19.47 +/- 0.77 0.002% * 0.0442% (0.10 0.02 0.02) = 0.000% Distance limit 3.79 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 4.08 +/- 0.80 99.941% * 95.5857% (0.84 0.34 0.34) = 99.997% kept QD1 LEU 115 - HA THR 77 15.44 +/- 1.10 0.059% * 4.4143% (0.65 0.02 0.02) = 0.003% Distance limit 3.39 A violated in 6 structures by 0.69 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2902 (8.53, 2.78, 41.22 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.95, residual support = 37.8: O HN ASP- 78 - HB3 ASP- 78 2.41 +/- 0.40 99.975% * 99.5221% (0.95 3.95 37.83) = 100.000% kept HN VAL 75 - HB3 ASP- 78 9.94 +/- 0.49 0.025% * 0.4779% (0.90 0.02 0.02) = 0.000% Distance limit 3.41 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 = 5.04, residual support = 37.8: O HN ASP- 78 - HB2 ASP- 78 2.66 +/- 0.31 99.954% * 99.6249% (0.95 5.04 37.83) = 100.000% kept HN VAL 75 - HB2 ASP- 78 9.80 +/- 0.26 0.046% * 0.3751% (0.90 0.02 0.02) = 0.000% Distance limit 3.37 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 = 4.29, residual support = 55.3: O T HB3 GLU- 79 - HA GLU- 79 2.80 +/- 0.21 99.926% * 99.1581% (1.00 10.00 4.29 55.34) = 100.000% kept T HB2 GLN 90 - HA GLU- 79 10.47 +/- 1.91 0.065% * 0.6014% (0.61 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 79 16.14 +/- 0.84 0.003% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 79 14.80 +/- 0.57 0.005% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 79 22.52 +/- 0.60 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 79 27.79 +/- 0.51 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.01 A, kept. Peak 2905 (2.38, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 3.59, residual support = 55.3: O QG GLU- 79 - HB3 GLU- 79 2.36 +/- 0.14 99.985% * 97.7788% (0.98 3.59 55.34) = 100.000% kept QG GLU- 79 - HB2 GLN 90 11.28 +/- 1.68 0.012% * 0.2022% (0.36 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 79 16.43 +/- 1.47 0.001% * 0.4243% (0.76 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLN 90 16.29 +/- 0.64 0.001% * 0.0459% (0.08 0.02 0.02) = 0.000% HB3 PHE 97 - HB3 GLU- 79 21.29 +/- 0.88 0.000% * 0.2283% (0.41 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 79 19.80 +/- 0.63 0.000% * 0.1236% (0.22 0.02 0.02) = 0.000% QG GLN 32 - HB2 GLN 90 22.23 +/- 1.50 0.000% * 0.1577% (0.28 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLN 90 20.23 +/- 0.55 0.000% * 0.0848% (0.15 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 GLU- 79 26.03 +/- 0.98 0.000% * 0.3814% (0.69 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 79 26.99 +/- 0.46 0.000% * 0.3144% (0.57 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLN 90 23.38 +/- 0.85 0.000% * 0.1168% (0.21 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLN 90 26.95 +/- 0.51 0.000% * 0.1417% (0.26 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.02 A, kept. Peak 2906 (2.90, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.941, support = 2.68, residual support = 7.04: HB2 ASP- 76 - HB3 GLU- 79 3.84 +/- 0.46 82.391% * 38.2688% (1.00 1.00 2.13 3.78) = 75.492% kept HB2 ASP- 78 - HB3 GLU- 79 5.20 +/- 0.51 17.077% * 59.9361% (0.76 1.00 4.36 17.06) = 24.506% kept T HB2 ASN 28 - HB3 GLU- 79 12.78 +/- 0.87 0.078% * 0.6295% (0.18 10.00 0.02 0.02) = 0.001% HB2 ASP- 78 - HB2 GLN 90 10.51 +/- 1.51 0.269% * 0.1021% (0.28 1.00 0.02 0.02) = 0.001% HB2 ASP- 76 - HB2 GLN 90 11.47 +/- 1.63 0.163% * 0.1333% (0.37 1.00 0.02 0.02) = 0.001% T HB2 ASN 28 - HB2 GLN 90 19.68 +/- 0.83 0.005% * 0.2339% (0.07 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 GLU- 79 17.44 +/- 1.59 0.013% * 0.0896% (0.25 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 GLU- 79 26.83 +/- 0.82 0.001% * 0.3469% (0.97 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HB3 GLU- 79 25.36 +/- 0.75 0.001% * 0.0711% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLN 90 23.90 +/- 1.44 0.002% * 0.0333% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLN 90 30.82 +/- 0.80 0.000% * 0.1289% (0.36 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLN 90 26.40 +/- 0.62 0.001% * 0.0264% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.07 A, kept. Peak 2907 (4.26, 2.14, 31.53 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 4.29, residual support = 55.3: O T HA GLU- 79 - HB3 GLU- 79 2.80 +/- 0.21 91.581% * 98.8585% (0.80 10.00 4.29 55.34) = 99.998% kept HB THR 77 - HB2 GLN 90 4.95 +/- 1.55 7.057% * 0.0142% (0.11 1.00 0.02 0.02) = 0.001% T HA GLU- 79 - HB2 GLN 90 10.47 +/- 1.91 0.058% * 0.3673% (0.30 10.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLN 90 5.93 +/- 0.38 1.092% * 0.0142% (0.11 1.00 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 79 8.19 +/- 0.36 0.167% * 0.0381% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 79 12.79 +/- 0.60 0.012% * 0.0381% (0.31 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 12.94 +/- 0.55 0.011% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 16.38 +/- 0.70 0.003% * 0.1210% (0.98 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 14.75 +/- 0.82 0.005% * 0.0434% (0.35 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 17.66 +/- 0.83 0.002% * 0.1168% (0.95 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 13.14 +/- 0.54 0.009% * 0.0114% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 17.17 +/- 0.94 0.002% * 0.0450% (0.36 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 21.22 +/- 0.82 0.001% * 0.0508% (0.41 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 24.61 +/- 0.84 0.000% * 0.1071% (0.87 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 19.58 +/- 0.58 0.001% * 0.0189% (0.15 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 27.67 +/- 3.79 0.000% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 27.83 +/- 0.41 0.000% * 0.0398% (0.32 1.00 0.02 0.02) = 0.000% HA SER 117 - HB3 GLU- 79 28.79 +/- 0.51 0.000% * 0.0343% (0.28 1.00 0.02 0.02) = 0.000% HA SER 117 - HB2 GLN 90 24.92 +/- 1.08 0.000% * 0.0128% (0.10 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 36.48 +/- 3.17 0.000% * 0.0102% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.268, support = 3.94, residual support = 89.4: O T HA GLN 90 - HB2 GLN 90 2.66 +/- 0.16 95.143% * 87.0174% (0.27 10.00 3.96 89.85) = 99.461% kept HA ALA 91 - HB2 GLN 90 4.55 +/- 0.37 4.721% * 9.4722% (0.18 1.00 3.25 32.08) = 0.537% T HA GLN 90 - HB3 GLU- 79 9.99 +/- 1.60 0.053% * 2.3420% (0.73 10.00 0.02 0.02) = 0.002% HA TRP 27 - HB3 GLU- 79 9.28 +/- 0.89 0.067% * 0.0897% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB3 GLU- 79 13.52 +/- 1.11 0.007% * 0.1570% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 14.50 +/- 0.68 0.004% * 0.1001% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 19.31 +/- 0.54 0.001% * 0.2694% (0.84 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 15.84 +/- 1.06 0.002% * 0.0775% (0.24 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 21.04 +/- 0.56 0.000% * 0.2086% (0.65 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 21.54 +/- 0.64 0.000% * 0.1697% (0.53 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB2 GLN 90 16.88 +/- 1.20 0.002% * 0.0333% (0.10 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 19.78 +/- 0.76 0.001% * 0.0630% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.922, support = 2.67, residual support = 8.06: HB2 ASP- 76 - HB2 GLU- 79 3.10 +/- 0.47 77.020% * 38.2751% (1.00 1.98 3.78) = 67.750% kept HB2 ASP- 78 - HB2 GLU- 79 4.25 +/- 0.91 22.963% * 61.1089% (0.76 4.12 17.06) = 32.250% kept HB2 ASN 28 - HB2 GLU- 79 13.63 +/- 0.62 0.013% * 0.0680% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLU- 79 17.88 +/- 1.29 0.003% * 0.0968% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLU- 79 26.97 +/- 0.84 0.000% * 0.3745% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLU- 79 25.10 +/- 0.82 0.000% * 0.0768% (0.20 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2910 (8.07, 2.31, 31.53 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 5.36, residual support = 48.3: HN LEU 80 - HB2 GLU- 79 2.88 +/- 0.71 99.921% * 98.5130% (0.61 5.36 48.32) = 100.000% kept HN SER 85 - HB2 GLU- 79 10.61 +/- 0.55 0.064% * 0.2947% (0.49 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLU- 79 16.80 +/- 0.70 0.004% * 0.5253% (0.87 0.02 0.02) = 0.000% HN CYS 53 - HB2 GLU- 79 14.98 +/- 0.57 0.009% * 0.2273% (0.38 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLU- 79 18.63 +/- 0.77 0.002% * 0.4397% (0.73 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.11 A, kept. Peak 2911 (8.07, 2.14, 31.53 ppm): 10 chemical-shift based assignments, quality = 0.607, support = 5.49, residual support = 48.3: HN LEU 80 - HB3 GLU- 79 2.33 +/- 0.60 98.950% * 97.8885% (0.61 5.49 48.32) = 99.999% kept HN SER 85 - HB2 GLN 90 6.29 +/- 0.75 0.977% * 0.1063% (0.18 0.02 0.02) = 0.001% HN SER 85 - HB3 GLU- 79 10.31 +/- 0.61 0.022% * 0.2860% (0.49 0.02 0.02) = 0.000% HN LEU 80 - HB2 GLN 90 10.65 +/- 1.47 0.037% * 0.1324% (0.23 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 16.09 +/- 0.91 0.002% * 0.5097% (0.87 0.02 0.02) = 0.000% HN CYS 53 - HB3 GLU- 79 15.74 +/- 0.63 0.003% * 0.2205% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB2 GLN 90 13.21 +/- 0.79 0.008% * 0.0819% (0.14 0.02 0.02) = 0.000% HN ALA 34 - HB3 GLU- 79 18.08 +/- 0.92 0.001% * 0.4267% (0.73 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 22.35 +/- 0.82 0.000% * 0.1894% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLN 90 23.78 +/- 0.81 0.000% * 0.1585% (0.27 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.03 A, kept. Peak 2912 (8.61, 2.14, 31.53 ppm): 8 chemical-shift based assignments, quality = 0.225, support = 5.59, residual support = 89.8: O HN GLN 90 - HB2 GLN 90 4.04 +/- 0.19 98.829% * 95.2450% (0.23 5.59 89.85) = 99.993% kept HN GLN 90 - HB3 GLU- 79 10.77 +/- 1.70 0.419% * 0.9166% (0.61 0.02 0.02) = 0.004% HE1 HIS 22 - HB3 GLU- 79 10.27 +/- 0.97 0.505% * 0.2332% (0.15 0.02 0.02) = 0.001% HN GLY 109 - HB2 GLN 90 11.38 +/- 0.96 0.216% * 0.5036% (0.33 0.02 0.02) = 0.001% HN GLY 109 - HB3 GLU- 79 18.02 +/- 0.54 0.013% * 1.3553% (0.90 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLU- 79 22.38 +/- 0.85 0.004% * 1.2101% (0.80 0.02 0.02) = 0.000% HN ILE 103 - HB2 GLN 90 20.41 +/- 0.73 0.006% * 0.4496% (0.30 0.02 0.02) = 0.000% HE1 HIS 22 - HB2 GLN 90 20.76 +/- 2.32 0.008% * 0.0866% (0.06 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.24 A, kept. Peak 2913 (8.07, 2.38, 37.37 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 5.04, residual support = 48.3: HN LEU 80 - QG GLU- 79 2.92 +/- 0.77 99.873% * 98.4194% (0.61 5.04 48.32) = 100.000% kept HN SER 85 - QG GLU- 79 10.03 +/- 0.54 0.099% * 0.3133% (0.49 0.02 0.02) = 0.000% HN GLN 32 - QG GLU- 79 14.93 +/- 0.93 0.010% * 0.5583% (0.87 0.02 0.02) = 0.000% HN CYS 53 - QG GLU- 79 15.18 +/- 0.84 0.013% * 0.2416% (0.38 0.02 0.02) = 0.000% HN ALA 34 - QG GLU- 79 16.91 +/- 0.93 0.005% * 0.4674% (0.73 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.05 A, kept. Peak 2914 (8.06, 4.27, 58.55 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 5.4, residual support = 48.3: O HN LEU 80 - HA GLU- 79 3.27 +/- 0.33 99.845% * 97.1406% (0.28 5.40 48.32) = 99.998% kept HN SER 85 - HA GLU- 79 9.74 +/- 0.50 0.149% * 1.0815% (0.84 0.02 0.02) = 0.002% HN GLN 32 - HA GLU- 79 18.22 +/- 0.60 0.004% * 1.2919% (1.00 0.02 0.02) = 0.000% HN ALA 34 - HA GLU- 79 20.43 +/- 0.66 0.002% * 0.4860% (0.38 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.22 A, kept. Peak 2915 (1.40, 0.59, 24.39 ppm): 15 chemical-shift based assignments, quality = 0.568, support = 4.5, residual support = 83.6: O HG LEU 80 - QD2 LEU 80 2.10 +/- 0.02 72.887% * 31.7613% (0.34 1.00 4.91 83.60) = 56.862% kept O HB2 LEU 80 - QD2 LEU 80 2.59 +/- 0.41 27.024% * 64.9861% (0.87 1.00 3.95 83.60) = 43.136% kept T HB3 LEU 73 - QD2 LEU 80 7.47 +/- 0.90 0.046% * 0.9453% (0.25 10.00 0.02 0.02) = 0.001% HB3 LYS+ 74 - QD2 LEU 80 7.95 +/- 0.80 0.029% * 0.3716% (0.98 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD2 LEU 80 11.52 +/- 0.59 0.003% * 0.3658% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 80 10.55 +/- 0.81 0.005% * 0.1700% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 80 16.17 +/- 2.13 0.001% * 0.2897% (0.76 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 80 12.88 +/- 1.31 0.002% * 0.1423% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD2 LEU 80 12.72 +/- 0.99 0.002% * 0.1170% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 80 13.69 +/- 0.68 0.001% * 0.1423% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 80 13.10 +/- 0.78 0.001% * 0.0750% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 80 21.04 +/- 1.44 0.000% * 0.3658% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 80 17.94 +/- 1.40 0.000% * 0.1170% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 80 18.25 +/- 1.08 0.000% * 0.0844% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 80 21.66 +/- 0.68 0.000% * 0.0664% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 2916 (4.82, 0.59, 24.39 ppm): 5 chemical-shift based assignments, quality = 0.931, support = 5.32, residual support = 43.2: HA THR 23 - QD2 LEU 80 2.89 +/- 0.55 54.956% * 39.1593% (0.99 4.71 9.56) = 53.147% kept HA LEU 80 - QD2 LEU 80 3.08 +/- 0.87 41.310% * 44.5022% (0.87 6.11 83.60) = 45.401% kept HB THR 23 - QD2 LEU 80 4.44 +/- 0.29 3.644% * 16.1289% (0.73 2.65 9.56) = 1.451% kept HA ASP- 78 - QD2 LEU 80 8.07 +/- 0.61 0.089% * 0.1344% (0.80 0.02 1.24) = 0.000% HA ASP- 105 - QD2 LEU 80 17.50 +/- 0.60 0.001% * 0.0753% (0.45 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.10 A, kept. Peak 2917 (7.32, 0.59, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.456, support = 3.3, residual support = 14.6: HN THR 23 - QD2 LEU 80 3.33 +/- 0.74 75.987% * 23.8078% (0.41 2.96 9.56) = 67.293% kept HN LYS+ 81 - QD2 LEU 80 4.97 +/- 0.76 17.071% * 35.1832% (0.38 4.80 32.52) = 22.341% kept HE3 TRP 27 - QD2 LEU 80 5.15 +/- 0.60 6.890% * 40.4418% (0.92 2.24 8.90) = 10.365% kept QE PHE 95 - QD2 LEU 80 11.57 +/- 0.75 0.045% * 0.1753% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 80 17.31 +/- 0.90 0.004% * 0.3391% (0.87 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 80 18.05 +/- 0.83 0.003% * 0.0529% (0.14 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.03 A, kept. Peak 2918 (9.19, 0.59, 24.39 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 3.15, residual support = 11.5: HN VAL 24 - QD2 LEU 80 2.96 +/- 0.34 99.923% * 99.5442% (0.31 3.15 11.52) = 100.000% kept HN VAL 43 - QD2 LEU 80 10.36 +/- 0.79 0.077% * 0.4558% (0.22 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.259, support = 3.82, residual support = 23.6: HN LYS+ 81 - QD1 LEU 80 4.32 +/- 0.55 31.657% * 66.7981% (0.24 5.29 32.52) = 61.249% kept HN THR 23 - QD1 LEU 80 3.74 +/- 0.54 58.563% * 21.5809% (0.27 1.56 9.56) = 36.606% kept HE3 TRP 27 - QD1 LEU 80 6.15 +/- 1.30 7.789% * 9.4244% (0.60 0.30 8.90) = 2.126% kept HE3 TRP 27 - QD2 LEU 98 6.89 +/- 0.45 1.539% * 0.3562% (0.34 0.02 0.02) = 0.016% QE PHE 95 - QD2 LEU 98 9.19 +/- 0.34 0.249% * 0.1730% (0.17 0.02 0.02) = 0.001% QE PHE 95 - QD1 LEU 80 11.62 +/- 1.28 0.073% * 0.3018% (0.29 0.02 0.02) = 0.001% HN THR 23 - QD2 LEU 98 12.51 +/- 0.50 0.040% * 0.1586% (0.15 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 98 15.38 +/- 0.51 0.011% * 0.3347% (0.32 0.02 0.02) = 0.000% QD PHE 55 - QD1 LEU 80 17.08 +/- 1.08 0.006% * 0.5840% (0.56 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 98 13.81 +/- 0.31 0.021% * 0.1448% (0.14 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 98 12.08 +/- 0.42 0.048% * 0.0522% (0.05 0.02 0.02) = 0.000% HN LEU 67 - QD1 LEU 80 18.53 +/- 1.31 0.004% * 0.0911% (0.09 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.14 A, kept. Peak 2920 (7.30, 1.56, 25.02 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 5.05, residual support = 100.3: HN LYS+ 81 - QG LYS+ 81 2.09 +/- 0.26 99.972% * 98.5906% (0.87 5.05 100.26) = 100.000% kept HE3 TRP 27 - HG2 LYS+ 33 9.46 +/- 0.36 0.016% * 0.0967% (0.21 0.02 0.02) = 0.000% HE3 TRP 27 - QG LYS+ 81 11.83 +/- 0.63 0.004% * 0.2019% (0.45 0.02 0.02) = 0.000% QD PHE 60 - QG LYS+ 81 14.55 +/- 0.43 0.001% * 0.2370% (0.53 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 33 13.98 +/- 1.26 0.002% * 0.1135% (0.25 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 106 12.79 +/- 1.03 0.003% * 0.0521% (0.12 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 18.09 +/- 0.93 0.000% * 0.1690% (0.38 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 16.19 +/- 0.88 0.001% * 0.0444% (0.10 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 20.53 +/- 0.76 0.000% * 0.1871% (0.42 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 15.68 +/- 0.74 0.001% * 0.0372% (0.08 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 19.82 +/- 0.84 0.000% * 0.0860% (0.19 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 33 17.41 +/- 1.46 0.000% * 0.0292% (0.06 0.02 0.02) = 0.000% HN LYS+ 66 - QG LYS+ 81 23.88 +/- 0.51 0.000% * 0.0610% (0.14 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 25.18 +/- 1.26 0.000% * 0.0809% (0.18 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 106 19.02 +/- 0.43 0.000% * 0.0134% (0.03 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.698, residual support = 1.4: HN GLU- 79 - QG LYS+ 81 3.78 +/- 0.18 99.537% * 93.4834% (0.65 0.70 1.40) = 99.997% kept HN THR 94 - QG LYS+ 81 11.65 +/- 0.52 0.126% * 1.0323% (0.25 0.02 0.02) = 0.001% HN VAL 70 - HG2 LYS+ 33 11.87 +/- 1.51 0.138% * 0.8149% (0.20 0.02 0.02) = 0.001% HN THR 94 - HG2 LYS+ 106 10.95 +/- 0.42 0.177% * 0.2271% (0.05 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 33 20.14 +/- 0.61 0.005% * 1.2823% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 106 20.02 +/- 0.81 0.005% * 0.5893% (0.14 0.02 0.02) = 0.000% HN VAL 70 - HG2 LYS+ 106 18.71 +/- 0.38 0.007% * 0.3745% (0.09 0.02 0.02) = 0.000% HN VAL 70 - QG LYS+ 81 24.10 +/- 0.32 0.002% * 1.7020% (0.41 0.02 0.02) = 0.000% HN THR 94 - HG2 LYS+ 33 20.42 +/- 0.99 0.004% * 0.4943% (0.12 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.12 A, kept. Peak 2922 (7.32, 1.87, 32.96 ppm): 12 chemical-shift based assignments, quality = 0.375, support = 5.22, residual support = 100.3: O HN LYS+ 81 - QB LYS+ 81 2.54 +/- 0.14 98.652% * 96.8860% (0.38 5.22 100.26) = 99.998% kept QD PHE 55 - HB3 PRO 52 5.97 +/- 1.15 1.269% * 0.0984% (0.10 0.02 0.02) = 0.001% HN THR 23 - QB LYS+ 81 10.75 +/- 0.47 0.018% * 0.4067% (0.41 0.02 0.02) = 0.000% HE3 TRP 27 - QB LYS+ 81 12.48 +/- 0.54 0.008% * 0.9132% (0.92 0.02 0.02) = 0.000% QE PHE 95 - HB3 PRO 52 9.34 +/- 0.81 0.048% * 0.0509% (0.05 0.02 0.02) = 0.000% QE PHE 95 - QB LYS+ 81 14.56 +/- 0.49 0.003% * 0.4435% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QB LYS+ 81 18.80 +/- 0.88 0.001% * 0.8581% (0.87 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 PRO 52 21.22 +/- 0.46 0.000% * 0.1048% (0.11 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PRO 52 19.05 +/- 0.76 0.001% * 0.0426% (0.04 0.02 0.02) = 0.000% HN LEU 67 - QB LYS+ 81 24.80 +/- 0.27 0.000% * 0.1339% (0.14 0.02 0.02) = 0.000% HN THR 23 - HB3 PRO 52 22.34 +/- 0.61 0.000% * 0.0467% (0.05 0.02 0.02) = 0.000% HN LEU 67 - HB3 PRO 52 22.31 +/- 0.76 0.000% * 0.0154% (0.02 0.02 0.02) = 0.000% Distance limit 2.85 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 = 5.3, residual support = 100.3: O HN LYS+ 81 - HA LYS+ 81 2.80 +/- 0.05 99.978% * 99.3585% (0.87 5.30 100.26) = 100.000% kept HE3 TRP 27 - HA LYS+ 81 11.99 +/- 0.55 0.017% * 0.1937% (0.45 0.02 0.02) = 0.000% QD PHE 60 - HA LYS+ 81 15.18 +/- 0.41 0.004% * 0.2273% (0.53 0.02 0.02) = 0.000% QD PHE 55 - HA LYS+ 81 19.30 +/- 0.88 0.001% * 0.1621% (0.38 0.02 0.02) = 0.000% HN LYS+ 66 - HA LYS+ 81 25.44 +/- 0.42 0.000% * 0.0585% (0.14 0.02 0.02) = 0.000% Distance limit 3.14 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 = 0.683, support = 2.95, residual support = 16.3: HA ASP- 78 - QG LYS+ 81 3.80 +/- 0.41 63.575% * 35.2774% (0.98 1.06 0.53) = 50.827% kept HA LEU 80 - QG LYS+ 81 4.25 +/- 0.36 34.578% * 62.7297% (0.38 4.92 32.52) = 49.157% kept HA THR 23 - QG LYS+ 81 7.59 +/- 0.57 1.151% * 0.5196% (0.76 0.02 0.02) = 0.014% HB THR 23 - QG LYS+ 81 9.46 +/- 0.73 0.303% * 0.1695% (0.25 0.02 0.02) = 0.001% HA PHE 45 - QG LYS+ 81 9.30 +/- 0.38 0.308% * 0.1049% (0.15 0.02 0.02) = 0.001% HA THR 23 - HG2 LYS+ 33 15.81 +/- 0.55 0.014% * 0.2488% (0.37 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 33 15.20 +/- 0.89 0.019% * 0.0812% (0.12 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 33 18.11 +/- 0.95 0.007% * 0.1222% (0.18 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 106 13.99 +/- 0.62 0.028% * 0.0231% (0.03 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 33 16.91 +/- 0.80 0.009% * 0.0502% (0.07 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 33 23.55 +/- 0.59 0.001% * 0.3191% (0.47 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 106 21.21 +/- 0.81 0.002% * 0.1466% (0.22 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 106 19.47 +/- 0.89 0.004% * 0.0561% (0.08 0.02 0.02) = 0.000% HA THR 23 - HG2 LYS+ 106 22.35 +/- 0.98 0.002% * 0.1143% (0.17 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 106 23.92 +/- 1.03 0.001% * 0.0373% (0.05 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.01 A, kept. Peak 2925 (9.48, 3.99, 61.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2926 (8.66, 3.85, 61.93 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 3.43, residual support = 33.5: O HN SER 82 - HB3 SER 82 3.08 +/- 0.12 100.000% * 97.2953% (0.41 3.43 33.53) = 100.000% kept HN GLY 16 - HB3 SER 82 25.53 +/- 1.29 0.000% * 1.3524% (0.98 0.02 0.02) = 0.000% HN SER 117 - HB3 SER 82 28.23 +/- 0.29 0.000% * 1.3524% (0.98 0.02 0.02) = 0.000% Distance limit 3.79 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 = 0.311, support = 3.89, residual support = 17.9: HN VAL 83 - HB2 SER 82 3.26 +/- 0.10 58.991% * 34.0268% (0.24 4.10 21.71) = 52.817% kept O HN TRP 49 - HA SER 48 3.61 +/- 0.01 31.725% * 53.4142% (0.40 3.83 14.35) = 44.589% kept HN CYS 50 - HA SER 48 4.45 +/- 0.13 9.231% * 10.6790% (0.36 0.85 0.02) = 2.594% kept HE22 GLN 30 - HA VAL 70 12.09 +/- 1.24 0.030% * 0.0788% (0.11 0.02 0.02) = 0.000% HE22 GLN 30 - HB2 SER 82 14.71 +/- 1.51 0.008% * 0.2270% (0.32 0.02 0.02) = 0.000% HN TRP 49 - HB2 SER 82 17.60 +/- 0.61 0.002% * 0.5085% (0.72 0.02 0.02) = 0.000% HN CYS 50 - HB2 SER 82 18.17 +/- 0.63 0.002% * 0.4571% (0.65 0.02 0.02) = 0.000% HN VAL 83 - HA SER 48 15.22 +/- 0.59 0.006% * 0.0911% (0.13 0.02 0.02) = 0.000% HE22 GLN 30 - HA SER 48 17.07 +/- 1.46 0.003% * 0.1246% (0.18 0.02 0.02) = 0.000% HN CYS 50 - HA VAL 70 25.17 +/- 0.33 0.000% * 0.1587% (0.23 0.02 0.02) = 0.000% HN VAL 83 - HA VAL 70 22.17 +/- 0.51 0.001% * 0.0576% (0.08 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 70 26.94 +/- 0.34 0.000% * 0.1766% (0.25 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2928 (8.66, 3.99, 61.93 ppm): 9 chemical-shift based assignments, quality = 0.389, support = 4.03, residual support = 33.5: O HN SER 82 - HB2 SER 82 2.06 +/- 0.06 99.923% * 95.3035% (0.39 4.03 33.53) = 100.000% kept HN GLY 16 - HA VAL 70 7.59 +/- 1.40 0.076% * 0.3912% (0.32 0.02 0.02) = 0.000% HN SER 82 - HA SER 48 14.59 +/- 0.64 0.001% * 0.2595% (0.21 0.02 0.02) = 0.000% HN SER 117 - HA VAL 70 18.97 +/- 0.46 0.000% * 0.3912% (0.32 0.02 0.02) = 0.000% HN GLY 16 - HA SER 48 23.16 +/- 0.83 0.000% * 0.6186% (0.51 0.02 0.02) = 0.000% HN GLY 16 - HB2 SER 82 26.22 +/- 1.11 0.000% * 1.1267% (0.93 0.02 0.02) = 0.000% HN SER 117 - HA SER 48 24.26 +/- 0.24 0.000% * 0.6186% (0.51 0.02 0.02) = 0.000% HN SER 117 - HB2 SER 82 28.98 +/- 0.35 0.000% * 1.1267% (0.93 0.02 0.02) = 0.000% HN SER 82 - HA VAL 70 24.61 +/- 0.45 0.000% * 0.1641% (0.14 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2929 (7.56, 1.66, 32.03 ppm): 4 chemical-shift based assignments, quality = 0.437, support = 5.33, residual support = 40.6: HN ALA 84 - HB VAL 83 3.11 +/- 0.28 99.987% * 98.8118% (0.44 5.33 40.56) = 100.000% kept HE21 GLN 32 - HB VAL 83 15.90 +/- 1.65 0.009% * 0.6836% (0.80 0.02 0.02) = 0.000% HN LYS+ 111 - HB VAL 83 19.33 +/- 0.56 0.002% * 0.3710% (0.44 0.02 0.02) = 0.000% HN ILE 56 - HB VAL 83 19.13 +/- 0.76 0.002% * 0.1335% (0.16 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 2 structures by 0.08 A, kept. Peak 2930 (6.60, 1.66, 32.03 ppm): 3 chemical-shift based assignments, quality = 0.651, support = 4.82, residual support = 86.9: O HN VAL 83 - HB VAL 83 2.49 +/- 0.40 99.996% * 99.2749% (0.65 4.82 86.90) = 100.000% kept HN CYS 50 - HB VAL 83 15.78 +/- 0.77 0.002% * 0.5674% (0.90 0.02 0.02) = 0.000% HN TRP 49 - HB VAL 83 15.92 +/- 0.78 0.002% * 0.1578% (0.25 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.04 A, kept. Peak 2931 (7.61, 3.68, 55.33 ppm): 5 chemical-shift based assignments, quality = 0.947, support = 0.0199, residual support = 0.0199: HZ2 TRP 87 - HA ALA 84 7.14 +/- 0.22 81.992% * 31.7530% (0.96 0.02 0.02) = 84.381% kept HD21 ASN 28 - HA ALA 84 9.71 +/- 0.35 13.314% * 30.7120% (0.93 0.02 0.02) = 13.253% kept QE PHE 60 - HA ALA 84 12.39 +/- 1.39 3.894% * 16.7431% (0.51 0.02 0.02) = 2.113% kept HN ILE 56 - HA ALA 84 16.46 +/- 0.59 0.567% * 8.8482% (0.27 0.02 0.02) = 0.162% HN LEU 63 - HA ALA 84 19.00 +/- 0.37 0.234% * 11.9438% (0.36 0.02 0.02) = 0.091% Distance limit 3.41 A violated in 20 structures by 3.51 A, eliminated. Peak unassigned. Peak 2932 (6.69, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 0.425, residual support = 0.601: QE PHE 45 - HA ALA 84 2.56 +/- 0.45 99.995% * 92.7994% (0.81 0.42 0.60) = 100.000% kept QD PHE 72 - HA ALA 84 14.41 +/- 0.48 0.004% * 5.0495% (0.93 0.02 0.02) = 0.000% HZ PHE 72 - HA ALA 84 18.47 +/- 0.53 0.001% * 2.1511% (0.40 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2933 (1.74, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 1.5, residual support = 15.2: HB ILE 89 - HA ALA 84 1.96 +/- 0.14 99.998% * 98.5902% (0.91 1.50 15.17) = 100.000% kept QG1 ILE 56 - HA ALA 84 12.81 +/- 0.34 0.001% * 0.6230% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ALA 84 18.73 +/- 0.40 0.000% * 0.7867% (0.55 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2934 (0.10, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.783, support = 3.18, residual support = 27.2: QD1 ILE 89 - HA ALA 84 3.61 +/- 0.37 48.983% * 53.6456% (0.89 2.96 15.17) = 52.760% kept QG2 VAL 83 - HA ALA 84 3.60 +/- 0.39 50.864% * 46.2564% (0.66 3.43 40.56) = 47.240% kept QD2 LEU 31 - HA ALA 84 9.52 +/- 0.52 0.152% * 0.0980% (0.24 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2935 (-0.06, 3.68, 55.33 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 2.96, residual support = 15.2: HG13 ILE 89 - HA ALA 84 2.28 +/- 0.18 100.000% *100.0000% (0.55 2.96 15.17) = 100.000% kept Distance limit 3.72 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 = 0.802, support = 3.71, residual support = 25.1: QD1 ILE 89 - QB ALA 84 4.08 +/- 0.25 51.429% * 58.8405% (0.89 1.00 3.83 15.17) = 60.889% kept QG2 VAL 83 - QB ALA 84 4.15 +/- 0.49 48.190% * 40.3295% (0.66 1.00 3.53 40.56) = 39.105% kept T QD2 LEU 31 - QB ALA 84 9.29 +/- 0.45 0.381% * 0.8299% (0.24 10.00 0.02 0.02) = 0.006% Distance limit 3.74 A violated in 0 structures by 0.04 A, kept. Peak 2937 (-0.06, 1.35, 18.25 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 3.83, residual support = 15.2: HG13 ILE 89 - QB ALA 84 3.59 +/- 0.10 100.000% *100.0000% (0.55 3.83 15.17) = 100.000% kept Distance limit 3.66 A violated in 0 structures by 0.02 A, kept. Peak 2938 (6.86, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 0.176, residual support = 0.601: QD PHE 45 - QB ALA 84 2.97 +/- 0.44 99.995% * 95.9940% (0.87 0.18 0.60) = 100.000% kept HD2 HIS 122 - QB ALA 84 16.99 +/- 0.28 0.004% * 2.1297% (0.17 0.02 0.02) = 0.000% HE22 GLN 116 - QB ALA 84 21.78 +/- 0.52 0.001% * 1.8763% (0.15 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.761, support = 0.0199, residual support = 0.0199: HE22 GLN 30 - QB ALA 84 11.34 +/- 1.28 40.134% * 46.0056% (0.93 0.02 0.02) = 51.653% kept HN TRP 49 - QB ALA 84 10.49 +/- 0.40 59.156% * 28.9138% (0.59 0.02 0.02) = 47.849% kept HD22 ASN 69 - QB ALA 84 22.02 +/- 0.84 0.710% * 25.0806% (0.51 0.02 0.02) = 0.498% Distance limit 4.08 A violated in 20 structures by 5.51 A, eliminated. Peak unassigned. Peak 2940 (8.05, 3.96, 63.04 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 3.15, residual support = 18.1: O HN SER 85 - QB SER 85 2.14 +/- 0.04 99.988% * 98.6336% (0.99 3.15 18.09) = 100.000% kept HN THR 94 - QB SER 85 11.84 +/- 0.49 0.004% * 0.1406% (0.22 0.02 0.02) = 0.000% HN SER 85 - QB SER 48 13.40 +/- 0.49 0.002% * 0.1526% (0.24 0.02 0.02) = 0.000% HN GLN 32 - QB SER 85 16.80 +/- 0.60 0.000% * 0.5478% (0.87 0.02 0.02) = 0.000% HN THR 94 - QB SER 48 11.60 +/- 0.34 0.004% * 0.0343% (0.05 0.02 0.02) = 0.000% HN THR 94 - QB SER 117 13.40 +/- 0.41 0.002% * 0.0217% (0.03 0.02 0.02) = 0.000% HN ALA 34 - QB SER 85 18.83 +/- 0.53 0.000% * 0.1106% (0.18 0.02 0.02) = 0.000% HN GLN 32 - QB SER 48 22.19 +/- 0.69 0.000% * 0.1336% (0.21 0.02 0.02) = 0.000% HN SER 85 - QB SER 117 21.60 +/- 0.52 0.000% * 0.0966% (0.15 0.02 0.02) = 0.000% HN GLN 32 - QB SER 117 25.01 +/- 0.60 0.000% * 0.0845% (0.13 0.02 0.02) = 0.000% HN ALA 34 - QB SER 48 23.03 +/- 0.68 0.000% * 0.0270% (0.04 0.02 0.02) = 0.000% HN ALA 34 - QB SER 117 22.88 +/- 0.57 0.000% * 0.0171% (0.03 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 2941 (8.30, 3.96, 63.04 ppm): 18 chemical-shift based assignments, quality = 0.867, support = 3.33, residual support = 13.3: HN ASP- 86 - QB SER 85 3.02 +/- 0.05 99.903% * 97.6197% (0.87 3.33 13.31) = 100.000% kept HN GLU- 29 - QB SER 85 15.03 +/- 0.41 0.007% * 0.6619% (0.98 0.02 0.02) = 0.000% HN GLN 30 - QB SER 85 15.80 +/- 0.40 0.005% * 0.5407% (0.80 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 117 10.33 +/- 0.53 0.067% * 0.0141% (0.02 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 48 15.32 +/- 0.41 0.006% * 0.1428% (0.21 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 48 19.04 +/- 0.68 0.002% * 0.1614% (0.24 0.02 0.02) = 0.000% HN GLN 30 - QB SER 48 19.02 +/- 0.68 0.002% * 0.1318% (0.20 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 85 20.69 +/- 1.78 0.001% * 0.0914% (0.14 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 117 21.05 +/- 0.43 0.001% * 0.0904% (0.13 0.02 0.02) = 0.000% HN VAL 18 - QB SER 85 21.78 +/- 0.50 0.001% * 0.0914% (0.14 0.02 0.02) = 0.000% HN VAL 18 - QB SER 48 17.40 +/- 0.76 0.003% * 0.0223% (0.03 0.02 0.02) = 0.000% HN GLN 30 - QB SER 117 24.44 +/- 0.50 0.000% * 0.0834% (0.12 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 85 27.25 +/- 1.03 0.000% * 0.1503% (0.22 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 117 26.20 +/- 0.51 0.000% * 0.1021% (0.15 0.02 0.02) = 0.000% HN VAL 18 - QB SER 117 19.29 +/- 0.61 0.002% * 0.0141% (0.02 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 48 24.65 +/- 1.82 0.000% * 0.0367% (0.05 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 48 22.86 +/- 0.85 0.001% * 0.0223% (0.03 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 117 26.89 +/- 0.83 0.000% * 0.0232% (0.03 0.02 0.02) = 0.000% Distance limit 3.34 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 = 3.31, residual support = 17.7: O HN SER 117 - QB SER 117 2.19 +/- 0.08 100.000% * 91.9690% (0.12 3.31 17.66) = 100.000% kept HN SER 117 - QB SER 85 22.73 +/- 0.51 0.000% * 3.5975% (0.80 0.02 0.02) = 0.000% HN GLY 16 - QB SER 85 24.62 +/- 0.93 0.000% * 2.5436% (0.57 0.02 0.02) = 0.000% HN SER 117 - QB SER 48 22.95 +/- 0.33 0.000% * 0.8772% (0.20 0.02 0.02) = 0.000% HN GLY 16 - QB SER 48 22.63 +/- 0.72 0.000% * 0.6202% (0.14 0.02 0.02) = 0.000% HN GLY 16 - QB SER 117 21.13 +/- 0.66 0.000% * 0.3925% (0.09 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2943 (8.05, 4.28, 61.37 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.65, residual support = 18.1: O HN SER 85 - HA SER 85 2.76 +/- 0.03 99.976% * 99.3061% (0.99 3.65 18.09) = 100.000% kept HN THR 94 - HA SER 85 11.30 +/- 0.57 0.023% * 0.1221% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HA SER 85 19.09 +/- 0.52 0.001% * 0.4757% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HA SER 85 20.84 +/- 0.48 0.001% * 0.0960% (0.18 0.02 0.02) = 0.000% Distance limit 3.37 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 = 41.6: O HN ASP- 86 - HB3 ASP- 86 2.66 +/- 0.64 99.959% * 98.1295% (0.95 3.56 41.55) = 100.000% kept HN GLN 30 - HB3 ASP- 86 13.45 +/- 0.35 0.013% * 0.5716% (0.98 0.02 0.02) = 0.000% HN GLU- 29 - HB3 ASP- 86 12.89 +/- 0.35 0.017% * 0.3301% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASP- 86 15.41 +/- 0.79 0.008% * 0.2614% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASP- 86 19.56 +/- 2.52 0.002% * 0.3068% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASP- 86 26.69 +/- 1.35 0.000% * 0.4006% (0.69 0.02 0.02) = 0.000% Distance limit 3.54 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 = 4.98, residual support = 41.6: O HN ASP- 86 - HB2 ASP- 86 2.66 +/- 0.16 99.979% * 97.1096% (0.49 4.98 41.55) = 100.000% kept HN GLN 30 - HB2 ASP- 86 13.14 +/- 0.28 0.007% * 0.4535% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASP- 86 14.60 +/- 0.41 0.004% * 0.7394% (0.92 0.02 0.02) = 0.000% HN GLU- 29 - HB2 ASP- 86 12.84 +/- 0.34 0.008% * 0.1236% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASP- 86 18.40 +/- 2.39 0.001% * 0.7730% (0.97 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASP- 86 26.01 +/- 1.30 0.000% * 0.8010% (1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 0.4, support = 3.57, residual support = 22.4: HD1 TRP 87 - HB2 ASP- 86 3.26 +/- 0.15 92.313% * 39.7407% (0.38 3.60 22.41) = 89.283% kept HE3 TRP 87 - HB2 ASP- 86 5.01 +/- 0.23 7.543% * 58.3661% (0.61 3.27 22.41) = 10.715% kept HN ALA 91 - HB2 ASP- 86 10.52 +/- 0.64 0.088% * 0.5564% (0.95 0.02 0.02) = 0.001% HN TRP 27 - HB2 ASP- 86 11.41 +/- 0.31 0.052% * 0.5676% (0.97 0.02 0.02) = 0.001% HN ALA 61 - HB2 ASP- 86 19.91 +/- 0.44 0.002% * 0.5275% (0.90 0.02 0.02) = 0.000% HN THR 39 - HB2 ASP- 86 18.82 +/- 0.43 0.003% * 0.2418% (0.41 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.01 A, kept. Peak 2947 (3.83, 2.94, 40.49 ppm): 9 chemical-shift based assignments, quality = 0.223, support = 1.5, residual support = 7.49: T HA VAL 83 - HB2 ASP- 86 3.13 +/- 0.22 98.819% * 97.6596% (0.22 10.00 1.50 7.49) = 99.997% kept HB3 SER 82 - HB2 ASP- 86 6.62 +/- 0.37 1.162% * 0.2404% (0.41 1.00 0.02 0.02) = 0.003% HA GLN 30 - HB2 ASP- 86 15.27 +/- 0.33 0.008% * 0.5644% (0.97 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 ASP- 86 18.34 +/- 0.65 0.003% * 0.5245% (0.90 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 ASP- 86 20.12 +/- 0.33 0.001% * 0.5399% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HB2 ASP- 86 17.23 +/- 0.54 0.004% * 0.1157% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 ASP- 86 19.18 +/- 0.45 0.002% * 0.0902% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 ASP- 86 22.24 +/- 0.72 0.001% * 0.1626% (0.28 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 ASP- 86 25.41 +/- 2.22 0.000% * 0.1024% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2948 (8.32, 4.30, 57.50 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 4.05, residual support = 41.6: O HN ASP- 86 - HA ASP- 86 2.73 +/- 0.01 99.991% * 96.4710% (0.49 4.05 41.55) = 100.000% kept HN LYS+ 99 - HA ASP- 86 16.40 +/- 0.38 0.002% * 0.9027% (0.92 0.02 0.02) = 0.000% HN GLN 30 - HA ASP- 86 15.81 +/- 0.35 0.003% * 0.5537% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HA ASP- 86 20.57 +/- 2.53 0.001% * 0.9438% (0.97 0.02 0.02) = 0.000% HN GLU- 29 - HA ASP- 86 15.22 +/- 0.39 0.003% * 0.1509% (0.15 0.02 0.02) = 0.000% HN GLU- 14 - HA ASP- 86 28.96 +/- 1.33 0.000% * 0.9779% (1.00 0.02 0.02) = 0.000% Distance limit 3.11 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 = 3.43, residual support = 66.0: HE3 TRP 87 - HA TRP 87 3.18 +/- 0.07 99.830% * 98.5264% (0.99 3.43 66.02) = 99.999% kept HN ALA 91 - HA TRP 87 9.46 +/- 0.61 0.158% * 0.5034% (0.87 0.02 0.02) = 0.001% HN TRP 27 - HA TRP 87 15.06 +/- 0.30 0.009% * 0.3053% (0.53 0.02 6.25) = 0.000% HN ALA 61 - HA TRP 87 19.42 +/- 0.55 0.002% * 0.5357% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HA TRP 87 23.12 +/- 0.63 0.001% * 0.1292% (0.22 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.18 A, kept. Peak 2950 (7.72, 3.41, 28.05 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.14, residual support = 66.0: O HE3 TRP 87 - HB2 TRP 87 2.49 +/- 0.02 99.956% * 98.3920% (0.99 3.14 66.02) = 100.000% kept HN ALA 91 - HB2 TRP 87 9.24 +/- 0.52 0.040% * 0.5493% (0.87 0.02 0.02) = 0.000% HN TRP 27 - HB2 TRP 87 14.29 +/- 0.37 0.003% * 0.3332% (0.53 0.02 6.25) = 0.000% HN ALA 61 - HB2 TRP 87 17.25 +/- 0.55 0.001% * 0.5846% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HB2 TRP 87 21.08 +/- 0.60 0.000% * 0.1410% (0.22 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2951 (7.72, 2.50, 28.05 ppm): 5 chemical-shift based assignments, quality = 0.988, support = 0.02, residual support = 64.7: O HE3 TRP 87 - HB3 TRP 87 4.04 +/- 0.02 97.708% * 28.0743% (0.99 0.02 66.02) = 98.012% kept HN ALA 91 - HB3 TRP 87 7.70 +/- 0.51 2.204% * 24.5699% (0.87 0.02 0.02) = 1.935% kept HN TRP 27 - HB3 TRP 87 13.72 +/- 0.32 0.064% * 14.9024% (0.53 0.02 6.25) = 0.034% HN ALA 61 - HB3 TRP 87 16.74 +/- 0.52 0.020% * 26.1473% (0.92 0.02 0.02) = 0.018% HN GLN 17 - HB3 TRP 87 20.96 +/- 0.55 0.005% * 6.3061% (0.22 0.02 0.02) = 0.001% Distance limit 3.15 A violated in 20 structures by 0.87 A, eliminated. Peak unassigned. Peak 2952 (0.08, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 0.898, support = 2.08, residual support = 17.8: QD1 ILE 89 - HB2 TRP 87 3.11 +/- 0.22 97.910% * 59.6293% (0.90 2.09 18.00) = 98.700% kept QG2 VAL 83 - HB2 TRP 87 6.12 +/- 0.24 1.925% * 39.9090% (1.00 1.26 3.22) = 1.298% kept QD2 LEU 31 - HB2 TRP 87 9.16 +/- 0.42 0.165% * 0.4616% (0.73 0.02 2.15) = 0.001% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2953 (0.11, 2.50, 28.05 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 3.68, residual support = 18.0: T QD1 ILE 89 - HB3 TRP 87 2.01 +/- 0.24 99.649% * 99.8495% (0.45 10.00 3.68 18.00) = 100.000% kept QG2 VAL 83 - HB3 TRP 87 5.48 +/- 0.19 0.311% * 0.0496% (0.22 1.00 0.02 3.22) = 0.000% QG2 VAL 75 - HB3 TRP 87 7.79 +/- 0.28 0.035% * 0.0619% (0.28 1.00 0.02 0.02) = 0.000% QG2 VAL 42 - HB3 TRP 87 10.74 +/- 0.29 0.005% * 0.0390% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.65 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 = 18.0: HG12 ILE 89 - HB3 TRP 87 1.92 +/- 0.06 99.974% * 54.8868% (0.22 0.75 18.00) = 99.998% kept QB ALA 91 - HB3 TRP 87 8.21 +/- 0.77 0.018% * 5.7027% (0.87 0.02 0.02) = 0.002% QG2 ILE 56 - HB3 TRP 87 10.62 +/- 0.48 0.004% * 2.7027% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB3 TRP 87 12.17 +/- 0.48 0.002% * 5.8960% (0.90 0.02 0.02) = 0.000% QB ALA 34 - HB3 TRP 87 12.55 +/- 0.40 0.001% * 1.6393% (0.25 0.02 0.02) = 0.000% QG2 THR 39 - HB3 TRP 87 16.62 +/- 0.39 0.000% * 5.7027% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB3 TRP 87 17.53 +/- 0.38 0.000% * 6.0688% (0.92 0.02 0.02) = 0.000% HG LEU 71 - HB3 TRP 87 17.88 +/- 0.88 0.000% * 5.7027% (0.87 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 TRP 87 18.21 +/- 0.47 0.000% * 6.5596% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB3 TRP 87 15.64 +/- 0.65 0.000% * 1.1513% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB3 TRP 87 20.94 +/- 1.22 0.000% * 3.9875% (0.61 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2955 (7.84, 3.98, 52.68 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 1.63, residual support = 11.1: O HN ALA 88 - HA ALA 88 2.22 +/- 0.01 99.999% * 91.1240% (0.38 1.63 11.06) = 100.000% kept HN LEU 31 - HA ALA 88 18.23 +/- 0.43 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN PHE 55 - HA ALA 88 19.98 +/- 0.92 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN ARG+ 54 - HA ALA 88 19.26 +/- 0.76 0.000% * 1.3336% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - HA ALA 88 22.92 +/- 0.49 0.000% * 2.3819% (0.80 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 2956 (7.84, 1.31, 16.77 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 1.86, residual support = 11.1: O HN ALA 88 - QB ALA 88 2.90 +/- 0.04 99.987% * 92.1274% (0.38 1.86 11.06) = 100.000% kept HN LEU 31 - QB ALA 88 15.81 +/- 0.35 0.004% * 2.2886% (0.87 0.02 0.02) = 0.000% HN PHE 55 - QB ALA 88 16.28 +/- 0.83 0.003% * 2.2886% (0.87 0.02 0.02) = 0.000% HN ARG+ 54 - QB ALA 88 15.97 +/- 0.68 0.004% * 1.1828% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 88 18.63 +/- 0.49 0.001% * 2.1126% (0.80 0.02 0.02) = 0.000% Distance limit 3.42 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 = 214.6: QD1 ILE 89 - HA ILE 89 2.79 +/- 0.47 99.576% * 99.6619% (0.92 5.98 214.56) = 99.999% kept QG2 VAL 83 - HA ILE 89 7.41 +/- 0.37 0.407% * 0.2481% (0.69 0.02 0.02) = 0.001% QD2 LEU 31 - HA ILE 89 12.34 +/- 0.50 0.018% * 0.0901% (0.25 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 1 structures by 0.12 A, kept. Peak 2958 (8.62, 3.87, 59.74 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 6.43, residual support = 41.1: O HN GLN 90 - HA ILE 89 2.85 +/- 0.31 99.618% * 99.4936% (0.99 6.43 41.05) = 100.000% kept HN GLY 109 - HA ILE 89 7.64 +/- 0.48 0.332% * 0.0867% (0.28 0.02 0.02) = 0.000% HN SER 82 - HA ILE 89 10.53 +/- 0.21 0.046% * 0.1399% (0.45 0.02 0.02) = 0.000% HN ILE 103 - HA ILE 89 15.33 +/- 0.48 0.005% * 0.2798% (0.90 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.13 A, kept. Peak 2959 (7.92, 3.87, 59.74 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.97, residual support = 214.6: O HN ILE 89 - HA ILE 89 2.82 +/- 0.06 99.992% * 98.8702% (0.76 5.97 214.56) = 100.000% kept HN CYS 21 - HA ILE 89 14.84 +/- 0.76 0.005% * 0.3887% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HA ILE 89 17.00 +/- 0.47 0.002% * 0.4100% (0.95 0.02 0.02) = 0.000% HN SER 37 - HA ILE 89 23.89 +/- 0.53 0.000% * 0.2454% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 89 21.13 +/- 0.55 0.001% * 0.0858% (0.20 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2960 (7.73, 3.87, 59.74 ppm): 6 chemical-shift based assignments, quality = 0.939, support = 2.47, residual support = 7.93: HN ALA 91 - HA ILE 89 3.31 +/- 0.46 94.254% * 80.7487% (0.95 2.49 7.81) = 98.810% kept HD1 TRP 87 - HA ILE 89 5.56 +/- 0.09 5.296% * 17.2755% (0.38 1.34 18.00) = 1.188% kept HE3 TRP 87 - HA ILE 89 8.45 +/- 0.15 0.432% * 0.4162% (0.61 0.02 18.00) = 0.002% HN TRP 27 - HA ILE 89 15.73 +/- 0.40 0.010% * 0.6622% (0.97 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 89 16.66 +/- 0.68 0.007% * 0.6153% (0.90 0.02 0.02) = 0.000% HN THR 39 - HA ILE 89 22.90 +/- 0.41 0.001% * 0.2821% (0.41 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.03 A, kept. Peak 2961 (0.10, 1.74, 34.76 ppm): 6 chemical-shift based assignments, quality = 0.739, support = 5.31, residual support = 214.5: O T QD1 ILE 89 - HB ILE 89 3.02 +/- 0.19 86.156% * 99.6065% (0.74 10.00 5.31 214.56) = 99.981% kept T QD1 ILE 89 - HB VAL 43 4.87 +/- 0.34 5.368% * 0.2175% (0.16 10.00 0.02 0.02) = 0.014% QG2 VAL 83 - HB ILE 89 5.13 +/- 0.46 4.518% * 0.0741% (0.55 1.00 0.02 0.02) = 0.004% T QD2 LEU 31 - HB VAL 43 5.68 +/- 0.48 2.356% * 0.0588% (0.04 10.00 0.02 0.02) = 0.002% QG2 VAL 83 - HB VAL 43 6.01 +/- 0.44 1.552% * 0.0162% (0.12 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HB ILE 89 10.66 +/- 0.53 0.051% * 0.0269% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.12 A, kept. Peak 2962 (-0.07, 1.74, 34.76 ppm): 2 chemical-shift based assignments, quality = 0.785, support = 4.97, residual support = 214.6: O T HG13 ILE 89 - HB ILE 89 2.28 +/- 0.04 99.811% * 99.7821% (0.78 10.00 4.97 214.56) = 100.000% kept T HG13 ILE 89 - HB VAL 43 6.68 +/- 0.56 0.189% * 0.2179% (0.17 10.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2963 (7.92, 1.74, 34.76 ppm): 10 chemical-shift based assignments, quality = 0.612, support = 5.54, residual support = 214.6: O HN ILE 89 - HB ILE 89 2.68 +/- 0.08 99.865% * 98.4458% (0.61 5.54 214.56) = 100.000% kept HN ILE 89 - HB VAL 43 9.20 +/- 0.39 0.064% * 0.0776% (0.13 0.02 0.02) = 0.000% HN CYS 21 - HB ILE 89 12.61 +/- 0.74 0.010% * 0.4170% (0.72 0.02 0.02) = 0.000% HN CYS 21 - HB VAL 43 9.87 +/- 0.45 0.041% * 0.0911% (0.16 0.02 0.02) = 0.000% HN ILE 119 - HB VAL 43 13.81 +/- 0.30 0.005% * 0.0960% (0.17 0.02 0.02) = 0.000% HN ILE 119 - HB ILE 89 18.35 +/- 0.38 0.001% * 0.4398% (0.76 0.02 0.02) = 0.000% HN SER 37 - HB VAL 43 14.88 +/- 0.63 0.004% * 0.0575% (0.10 0.02 0.02) = 0.000% HN LYS+ 33 - HB VAL 43 12.81 +/- 0.55 0.009% * 0.0201% (0.03 0.02 0.02) = 0.000% HN SER 37 - HB ILE 89 22.34 +/- 0.52 0.000% * 0.2632% (0.45 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 89 19.04 +/- 0.56 0.001% * 0.0920% (0.16 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2964 (5.61, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 ILE 89 8.66 +/- 0.34 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.42 A violated in 20 structures by 5.24 A, eliminated. Peak unassigned. Peak 2965 (7.75, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 0.02, residual support = 18.0: HD1 TRP 87 - QG2 ILE 89 4.26 +/- 0.07 99.626% * 23.9067% (0.95 0.02 18.00) = 99.817% kept HN TRP 27 - QG2 ILE 89 11.37 +/- 0.42 0.286% * 8.6206% (0.34 0.02 0.02) = 0.103% HN LYS+ 102 - QG2 ILE 89 14.95 +/- 0.35 0.054% * 20.2366% (0.80 0.02 0.02) = 0.046% HN THR 39 - QG2 ILE 89 18.00 +/- 0.35 0.018% * 23.3294% (0.92 0.02 0.02) = 0.017% HN GLU- 36 - QG2 ILE 89 18.30 +/- 0.43 0.016% * 23.9067% (0.95 0.02 0.02) = 0.016% Distance limit 3.47 A violated in 20 structures by 0.79 A, eliminated. Peak unassigned. Peak 2966 (8.63, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 7.29, residual support = 41.1: HN GLN 90 - QG2 ILE 89 1.81 +/- 0.35 99.971% * 99.1931% (0.61 7.29 41.05) = 100.000% kept HN SER 82 - QG2 ILE 89 8.14 +/- 0.19 0.026% * 0.4145% (0.92 0.02 0.02) = 0.000% HN ILE 103 - QG2 ILE 89 13.04 +/- 0.36 0.002% * 0.1846% (0.41 0.02 0.02) = 0.000% HN SER 117 - QG2 ILE 89 14.98 +/- 0.39 0.001% * 0.0693% (0.15 0.02 0.02) = 0.000% HN GLY 16 - QG2 ILE 89 17.94 +/- 0.72 0.000% * 0.1386% (0.31 0.02 0.02) = 0.000% Distance limit 3.50 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 = 9.12: T HB2 PHE 45 - QG2 ILE 89 2.32 +/- 0.36 99.959% * 99.5807% (0.97 10.00 0.75 9.12) = 100.000% kept HB2 CYS 21 - QG2 ILE 89 9.27 +/- 0.72 0.031% * 0.1448% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - QG2 ILE 89 11.84 +/- 0.63 0.010% * 0.2745% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.86 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 = 5.46, residual support = 41.0: QG GLN 90 - QG2 ILE 89 3.91 +/- 0.14 92.686% * 89.7333% (0.15 5.47 41.05) = 99.907% kept HG2 MET 92 - QG2 ILE 89 7.32 +/- 0.59 2.905% * 1.5455% (0.73 0.02 0.02) = 0.054% HB2 ASP- 44 - QG2 ILE 89 7.55 +/- 0.40 1.894% * 0.5918% (0.28 0.02 0.02) = 0.013% HB2 GLU- 79 - QG2 ILE 89 8.69 +/- 0.63 0.888% * 1.2050% (0.57 0.02 0.02) = 0.013% HG2 PRO 52 - QG2 ILE 89 8.21 +/- 0.41 1.154% * 0.4738% (0.22 0.02 0.02) = 0.007% QG GLU- 114 - QG2 ILE 89 10.13 +/- 0.72 0.337% * 1.3768% (0.65 0.02 0.02) = 0.006% HB3 PHE 72 - QG2 ILE 89 12.38 +/- 1.01 0.105% * 0.4212% (0.20 0.02 0.02) = 0.001% QG GLU- 15 - QG2 ILE 89 17.24 +/- 1.05 0.014% * 0.7988% (0.38 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 89 17.71 +/- 1.31 0.012% * 0.5307% (0.25 0.02 0.02) = 0.000% HG3 GLU- 36 - QG2 ILE 89 21.13 +/- 0.50 0.004% * 1.5455% (0.73 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 89 23.82 +/- 2.21 0.002% * 1.7777% (0.84 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 2 structures by 0.40 A, kept. Peak 2969 (2.44, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 9.12: T HB3 PHE 45 - QG2 ILE 89 2.45 +/- 0.44 99.595% * 97.9151% (0.49 10.00 0.75 9.12) = 99.999% kept HB3 ASP- 86 - QG2 ILE 89 7.74 +/- 0.23 0.166% * 0.5364% (1.00 1.00 0.02 0.02) = 0.001% HG3 MET 96 - QG2 ILE 89 8.04 +/- 0.26 0.142% * 0.1830% (0.34 1.00 0.02 2.25) = 0.000% HB VAL 107 - QG2 ILE 89 8.95 +/- 0.29 0.079% * 0.0828% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QG2 ILE 89 12.37 +/- 0.83 0.012% * 0.2611% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QG2 ILE 89 15.19 +/- 0.49 0.003% * 0.4100% (0.76 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - QG2 ILE 89 16.33 +/- 0.46 0.002% * 0.5177% (0.97 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - QG2 ILE 89 20.28 +/- 0.72 0.001% * 0.0939% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2970 (1.34, 0.63, 17.89 ppm): 12 chemical-shift based assignments, quality = 0.48, support = 2.12, residual support = 14.9: QB ALA 84 - QG2 ILE 89 2.79 +/- 0.17 95.758% * 36.2565% (0.49 2.01 15.17) = 96.461% kept QB ALA 88 - QG2 ILE 89 5.29 +/- 0.12 2.182% * 57.8473% (0.31 5.06 6.67) = 3.506% kept HB3 LEU 80 - QG2 ILE 89 6.59 +/- 1.02 0.832% * 0.7348% (0.99 0.02 0.02) = 0.017% HB3 ASP- 44 - QG2 ILE 89 7.00 +/- 0.40 0.425% * 0.6431% (0.87 0.02 0.02) = 0.008% HB3 PRO 93 - QG2 ILE 89 6.44 +/- 0.27 0.711% * 0.3324% (0.45 0.02 0.02) = 0.007% HG LEU 98 - QG2 ILE 89 10.11 +/- 0.16 0.044% * 0.4497% (0.61 0.02 0.02) = 0.001% HG2 LYS+ 111 - QG2 ILE 89 11.50 +/- 0.71 0.023% * 0.7155% (0.97 0.02 0.02) = 0.000% HB2 LEU 63 - QG2 ILE 89 12.66 +/- 0.44 0.012% * 0.7013% (0.95 0.02 0.02) = 0.000% HB2 LEU 31 - QG2 ILE 89 13.21 +/- 0.39 0.009% * 0.7348% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 ILE 89 17.23 +/- 0.31 0.002% * 0.5666% (0.76 0.02 0.02) = 0.000% QB ALA 124 - QG2 ILE 89 18.66 +/- 0.72 0.001% * 0.5384% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 ILE 89 19.97 +/- 0.55 0.001% * 0.4796% (0.65 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2971 (-0.07, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.69, residual support = 214.6: O T HG13 ILE 89 - QG2 ILE 89 2.80 +/- 0.22 100.000% *100.0000% (0.98 10.00 5.69 214.56) = 100.000% kept Distance limit 3.10 A violated in 0 structures by 0.01 A, kept. Peak 2972 (0.10, 0.63, 17.89 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 6.31, residual support = 214.6: T QD1 ILE 89 - QG2 ILE 89 1.75 +/- 0.05 99.835% * 99.2348% (0.92 10.00 6.31 214.56) = 99.999% kept T QG2 VAL 83 - QG2 ILE 89 5.24 +/- 0.41 0.160% * 0.7384% (0.69 10.00 0.02 0.02) = 0.001% QD2 LEU 31 - QG2 ILE 89 9.16 +/- 0.45 0.005% * 0.0268% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 2973 (0.10, 1.22, 26.04 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 5.62, residual support = 214.6: O T QD1 ILE 89 - HG12 ILE 89 2.14 +/- 0.02 99.626% * 99.4549% (0.92 10.00 5.62 214.56) = 100.000% kept QG2 VAL 83 - HG12 ILE 89 5.59 +/- 0.47 0.357% * 0.0740% (0.69 1.00 0.02 0.02) = 0.000% T QD1 ILE 89 - HG3 LYS+ 99 14.93 +/- 0.36 0.001% * 0.4033% (0.37 10.00 0.02 0.02) = 0.000% QD2 LEU 31 - HG12 ILE 89 10.28 +/- 0.55 0.009% * 0.0269% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HG3 LYS+ 99 10.86 +/- 1.06 0.007% * 0.0109% (0.10 1.00 0.02 0.02) = 0.000% QG2 VAL 83 - HG3 LYS+ 99 15.60 +/- 0.76 0.001% * 0.0300% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 5.16, residual support = 214.6: O T HG13 ILE 89 - HG12 ILE 89 1.75 +/- 0.00 100.000% * 99.5961% (0.98 10.00 5.16 214.56) = 100.000% kept T HG13 ILE 89 - HG3 LYS+ 99 18.86 +/- 0.45 0.000% * 0.4039% (0.40 10.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 2975 (0.08, -0.08, 26.04 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 5.27, residual support = 214.6: O T QD1 ILE 89 - HG13 ILE 89 2.14 +/- 0.02 98.397% * 99.8079% (0.90 10.00 5.27 214.56) = 99.998% kept QG2 VAL 83 - HG13 ILE 89 4.40 +/- 0.40 1.587% * 0.1113% (1.00 1.00 0.02 0.02) = 0.002% QD2 LEU 31 - HG13 ILE 89 9.26 +/- 0.60 0.016% * 0.0808% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2976 (0.64, -0.08, 26.04 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.69, residual support = 214.6: O T QG2 ILE 89 - HG13 ILE 89 2.80 +/- 0.22 99.368% * 99.9734% (0.84 10.00 5.69 214.56) = 100.000% kept QG1 VAL 83 - HG13 ILE 89 6.61 +/- 0.28 0.632% * 0.0266% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.42 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 = 214.6: O T HB ILE 89 - HG13 ILE 89 2.28 +/- 0.04 99.798% * 98.8208% (0.49 10.00 4.97 214.56) = 99.998% kept T HB VAL 43 - HG13 ILE 89 6.68 +/- 0.56 0.189% * 0.9882% (0.49 10.00 0.02 0.02) = 0.002% QD LYS+ 81 - HG13 ILE 89 10.22 +/- 0.34 0.013% * 0.0835% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG13 ILE 89 17.24 +/- 0.32 0.001% * 0.0762% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG13 ILE 89 16.98 +/- 0.46 0.001% * 0.0313% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2978 (7.92, -0.08, 26.04 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.49, residual support = 214.6: HN ILE 89 - HG13 ILE 89 2.76 +/- 0.44 99.971% * 98.7733% (0.76 5.49 214.56) = 100.000% kept HN CYS 21 - HG13 ILE 89 12.31 +/- 0.89 0.023% * 0.4220% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HG13 ILE 89 17.23 +/- 0.39 0.002% * 0.4451% (0.95 0.02 0.02) = 0.000% HN SER 37 - HG13 ILE 89 20.43 +/- 0.56 0.001% * 0.2664% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HG13 ILE 89 17.44 +/- 0.63 0.002% * 0.0931% (0.20 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2979 (7.92, 1.22, 26.04 ppm): 10 chemical-shift based assignments, quality = 0.764, support = 5.74, residual support = 214.6: HN ILE 89 - HG12 ILE 89 1.83 +/- 0.13 99.994% * 98.2214% (0.76 5.74 214.56) = 100.000% kept HN SER 37 - HG3 LYS+ 99 10.44 +/- 1.03 0.004% * 0.1028% (0.23 0.02 0.02) = 0.000% HN CYS 21 - HG12 ILE 89 13.83 +/- 0.65 0.001% * 0.4014% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HG12 ILE 89 16.94 +/- 0.61 0.000% * 0.4234% (0.95 0.02 0.02) = 0.000% HN ILE 119 - HG3 LYS+ 99 14.99 +/- 0.53 0.000% * 0.1717% (0.38 0.02 0.02) = 0.000% HN LYS+ 33 - HG3 LYS+ 99 14.11 +/- 1.21 0.001% * 0.0359% (0.08 0.02 0.02) = 0.000% HN CYS 21 - HG3 LYS+ 99 19.87 +/- 1.20 0.000% * 0.1628% (0.36 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 89 21.41 +/- 0.53 0.000% * 0.2534% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HG12 ILE 89 18.70 +/- 0.60 0.000% * 0.0886% (0.20 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 20.71 +/- 0.50 0.000% * 0.1387% (0.31 0.02 0.02) = 0.000% Distance limit 3.33 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 = 214.6: O T HG13 ILE 89 - QD1 ILE 89 2.14 +/- 0.02 100.000% *100.0000% (0.98 10.00 5.27 214.56) = 100.000% kept Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 2981 (0.64, 0.09, 9.19 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.31, residual support = 214.6: T QG2 ILE 89 - QD1 ILE 89 1.75 +/- 0.05 99.969% * 99.7342% (0.84 10.00 6.31 214.56) = 100.000% kept T QG1 VAL 83 - QD1 ILE 89 6.78 +/- 0.42 0.031% * 0.2658% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 5.62, residual support = 214.6: O T HG12 ILE 89 - QD1 ILE 89 2.14 +/- 0.02 99.960% * 99.2664% (1.00 10.00 5.62 214.56) = 100.000% kept HG2 LYS+ 74 - QD1 ILE 89 8.29 +/- 0.32 0.031% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 ILE 89 11.61 +/- 0.56 0.004% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD1 ILE 89 14.93 +/- 0.36 0.001% * 0.4460% (0.45 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD1 ILE 89 14.38 +/- 0.82 0.001% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD1 ILE 89 13.97 +/- 0.76 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD1 ILE 89 14.18 +/- 0.26 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 ILE 89 15.38 +/- 0.89 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 2983 (1.75, 0.09, 9.19 ppm): 5 chemical-shift based assignments, quality = 0.486, support = 5.31, residual support = 214.4: O T HB ILE 89 - QD1 ILE 89 3.02 +/- 0.19 94.024% * 98.8208% (0.49 10.00 5.31 214.56) = 99.938% kept T HB VAL 43 - QD1 ILE 89 4.87 +/- 0.34 5.857% * 0.9882% (0.49 10.00 0.02 0.02) = 0.062% QD LYS+ 81 - QD1 ILE 89 9.64 +/- 0.50 0.093% * 0.0835% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD1 ILE 89 13.52 +/- 0.29 0.012% * 0.0762% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 89 13.26 +/- 0.32 0.014% * 0.0313% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.25 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 = 0.75, residual support = 2.25: T HB3 MET 96 - QD1 ILE 89 3.57 +/- 0.10 99.869% * 98.5213% (0.53 10.00 0.75 2.25) = 100.000% kept HB VAL 18 - QD1 ILE 89 12.73 +/- 0.99 0.057% * 0.3029% (0.61 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD1 ILE 89 14.29 +/- 0.54 0.026% * 0.4332% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QD1 ILE 89 14.34 +/- 0.38 0.024% * 0.4478% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - QD1 ILE 89 14.79 +/- 0.32 0.020% * 0.1703% (0.34 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - QD1 ILE 89 19.71 +/- 1.29 0.004% * 0.1245% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.14 A, kept. Peak 2985 (2.49, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.68, residual support = 18.0: T HB3 TRP 87 - QD1 ILE 89 2.01 +/- 0.24 99.735% * 99.8369% (0.76 10.00 3.68 18.00) = 100.000% kept HG3 MET 96 - QD1 ILE 89 5.68 +/- 0.22 0.265% * 0.0177% (0.14 1.00 0.02 2.25) = 0.000% HG3 GLN 116 - QD1 ILE 89 15.96 +/- 0.34 0.001% * 0.1091% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - QD1 ILE 89 18.72 +/- 0.66 0.000% * 0.0363% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.67 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 = 0.493, support = 0.02, residual support = 0.02: HA PHE 60 - QD1 ILE 89 10.49 +/- 0.32 55.379% * 62.4025% (0.57 0.02 0.02) = 67.319% kept HB THR 118 - QD1 ILE 89 10.88 +/- 0.29 44.621% * 37.5975% (0.34 0.02 0.02) = 32.681% kept Distance limit 2.84 A violated in 20 structures by 6.65 A, eliminated. Peak unassigned. Peak 2987 (6.84, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 1.63, residual support = 9.12: QD PHE 45 - QD1 ILE 89 2.86 +/- 0.20 99.978% * 94.0621% (0.45 1.63 9.12) = 99.999% kept HD2 HIS 122 - QD1 ILE 89 12.24 +/- 0.27 0.018% * 2.5451% (0.99 0.02 0.02) = 0.000% HE22 GLN 116 - QD1 ILE 89 17.31 +/- 0.39 0.002% * 2.5169% (0.98 0.02 0.02) = 0.000% HE22 GLN 17 - QD1 ILE 89 18.75 +/- 1.14 0.001% * 0.8759% (0.34 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2988 (7.69, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.915, support = 2.31, residual support = 18.0: HN TRP 87 - QD1 ILE 89 4.15 +/- 0.08 75.912% * 79.1018% (0.97 2.34 18.00) = 92.742% kept HE3 TRP 87 - QD1 ILE 89 5.03 +/- 0.12 24.055% * 19.5345% (0.28 2.01 18.00) = 7.258% kept HN GLN 17 - QD1 ILE 89 16.27 +/- 0.42 0.021% * 0.7008% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - QD1 ILE 89 18.08 +/- 0.85 0.012% * 0.6629% (0.95 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.18 A, kept. Peak 2989 (7.92, 0.09, 9.19 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.86, residual support = 214.6: HN ILE 89 - QD1 ILE 89 3.41 +/- 0.14 99.798% * 98.8499% (0.76 5.86 214.56) = 99.999% kept HN CYS 21 - QD1 ILE 89 10.34 +/- 0.37 0.138% * 0.3957% (0.90 0.02 0.02) = 0.001% HN ILE 119 - QD1 ILE 89 12.53 +/- 0.30 0.042% * 0.4174% (0.95 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 89 17.05 +/- 0.42 0.007% * 0.2498% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 89 14.92 +/- 0.39 0.015% * 0.0873% (0.20 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2990 (8.61, 2.27, 34.07 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 5.69, residual support = 89.8: HN GLN 90 - QG GLN 90 2.90 +/- 0.43 99.937% * 99.2295% (0.69 5.69 89.85) = 100.000% kept HN GLY 109 - QG GLN 90 10.16 +/- 1.83 0.061% * 0.3490% (0.69 0.02 0.02) = 0.000% HN ILE 103 - QG GLN 90 17.17 +/- 1.02 0.003% * 0.4215% (0.83 0.02 0.02) = 0.000% Distance limit 3.75 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 = 5.59, residual support = 89.8: O HN GLN 90 - HB3 GLN 90 3.49 +/- 0.18 99.132% * 99.4178% (0.83 5.59 89.85) = 99.999% kept HN SER 82 - HB3 GLN 90 8.40 +/- 1.60 0.689% * 0.1608% (0.37 0.02 0.02) = 0.001% HN GLY 109 - HB3 GLN 90 11.00 +/- 1.22 0.176% * 0.0997% (0.23 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLN 90 19.07 +/- 0.51 0.004% * 0.3217% (0.75 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.06 A, kept. Peak 2992 (8.04, 2.15, 31.73 ppm): 8 chemical-shift based assignments, quality = 0.161, support = 3.98, residual support = 55.3: O HN GLU- 79 - HB3 GLU- 79 3.13 +/- 0.24 97.647% * 92.1180% (0.16 3.98 55.34) = 99.958% kept HN SER 85 - HB2 GLN 90 6.29 +/- 0.75 1.903% * 1.7581% (0.61 0.02 0.02) = 0.037% HN THR 94 - HB2 GLN 90 10.05 +/- 0.54 0.105% * 1.5802% (0.55 0.02 0.02) = 0.002% HN GLU- 79 - HB2 GLN 90 9.26 +/- 1.79 0.228% * 0.6396% (0.22 0.02 0.02) = 0.002% HN SER 85 - HB3 GLU- 79 10.31 +/- 0.61 0.091% * 1.2723% (0.44 0.02 0.02) = 0.001% HN THR 94 - HB3 GLU- 79 13.27 +/- 0.50 0.018% * 1.1436% (0.40 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 16.09 +/- 0.91 0.006% * 0.6248% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 22.35 +/- 0.82 0.001% * 0.8634% (0.30 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.01 A, kept. Peak 2993 (4.27, 2.15, 31.73 ppm): 18 chemical-shift based assignments, quality = 0.568, support = 4.29, residual support = 55.3: O T HA GLU- 79 - HB3 GLU- 79 2.80 +/- 0.21 91.582% * 97.1719% (0.57 10.00 4.29 55.34) = 99.989% kept HB THR 77 - HB2 GLN 90 4.95 +/- 1.55 7.057% * 0.1097% (0.64 1.00 0.02 0.02) = 0.009% HA SER 85 - HB2 GLN 90 5.93 +/- 0.38 1.092% * 0.1097% (0.64 1.00 0.02 0.02) = 0.001% T HA GLU- 79 - HB2 GLN 90 10.47 +/- 1.91 0.058% * 1.3427% (0.78 10.00 0.02 0.02) = 0.001% HB THR 77 - HB3 GLU- 79 8.19 +/- 0.36 0.167% * 0.0794% (0.46 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 79 12.79 +/- 0.60 0.012% * 0.0794% (0.46 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 13.14 +/- 0.54 0.009% * 0.0995% (0.58 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 12.94 +/- 0.55 0.011% * 0.0720% (0.42 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 14.75 +/- 0.82 0.005% * 0.1188% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 17.17 +/- 0.94 0.002% * 0.0776% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 16.38 +/- 0.70 0.003% * 0.0561% (0.33 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 17.66 +/- 0.83 0.002% * 0.0860% (0.50 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 19.58 +/- 0.58 0.001% * 0.1229% (0.72 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 21.22 +/- 0.82 0.001% * 0.0889% (0.52 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 24.61 +/- 0.84 0.000% * 0.0938% (0.55 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 27.83 +/- 0.41 0.000% * 0.1296% (0.76 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 27.67 +/- 3.79 0.000% * 0.0681% (0.40 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 36.48 +/- 3.17 0.000% * 0.0941% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2994 (1.30, 2.27, 34.07 ppm): 5 chemical-shift based assignments, quality = 0.651, support = 0.476, residual support = 0.405: QB ALA 88 - QG GLN 90 6.07 +/- 1.24 25.628% * 90.5818% (0.62 0.54 0.46) = 86.818% kept QG2 THR 77 - QG GLN 90 4.12 +/- 1.34 74.254% * 4.7440% (0.88 0.02 0.02) = 13.174% kept QG2 THR 23 - QG GLN 90 11.48 +/- 2.20 0.115% * 1.8165% (0.34 0.02 0.02) = 0.008% HG2 LYS+ 99 - QG GLN 90 22.37 +/- 0.56 0.002% * 1.2068% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG GLN 90 24.50 +/- 0.77 0.001% * 1.6509% (0.31 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 5 structures by 0.30 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2995 (1.53, 2.27, 34.07 ppm): 10 chemical-shift based assignments, quality = 0.303, support = 0.0196, residual support = 0.0196: QG LYS+ 81 - QG GLN 90 5.22 +/- 2.37 89.379% * 3.4351% (0.18 0.02 0.02) = 76.206% kept HB3 LYS+ 111 - QG GLN 90 15.04 +/- 2.10 3.188% * 17.3580% (0.90 0.02 0.02) = 13.735% kept HD3 LYS+ 74 - QG GLN 90 12.79 +/- 1.26 1.009% * 17.3194% (0.89 0.02 0.02) = 4.338% kept HG2 LYS+ 106 - QG GLN 90 13.72 +/- 2.08 5.721% * 2.6782% (0.14 0.02 0.02) = 3.803% kept HG LEU 104 - QG GLN 90 19.67 +/- 1.01 0.181% * 17.0143% (0.88 0.02 0.02) = 0.762% HB3 LYS+ 121 - QG GLN 90 21.07 +/- 1.59 0.161% * 17.0143% (0.88 0.02 0.02) = 0.679% HD2 LYS+ 121 - QG GLN 90 20.48 +/- 1.57 0.202% * 3.8645% (0.20 0.02 0.02) = 0.194% QD LYS+ 66 - QG GLN 90 22.75 +/- 0.66 0.057% * 9.8273% (0.51 0.02 0.02) = 0.138% HG2 LYS+ 33 - QG GLN 90 20.99 +/- 1.58 0.050% * 8.4490% (0.44 0.02 0.02) = 0.104% HG2 LYS+ 65 - QG GLN 90 21.93 +/- 1.04 0.054% * 3.0399% (0.16 0.02 0.02) = 0.040% Distance limit 3.61 A violated in 8 structures by 1.49 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 = 61.9: O HG3 MET 92 - HB2 MET 92 2.49 +/- 0.13 99.725% * 80.3653% (0.73 1.00 2.96 61.95) = 99.980% kept T QG GLN 90 - HB2 MET 92 8.08 +/- 1.36 0.262% * 5.9937% (0.80 10.00 0.02 0.02) = 0.020% T HB2 ASP- 105 - HB2 MET 92 16.32 +/- 0.60 0.001% * 2.5533% (0.34 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 MET 92 13.38 +/- 0.60 0.005% * 0.4540% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 MET 92 16.06 +/- 0.60 0.001% * 0.7469% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 MET 92 13.77 +/- 0.89 0.005% * 0.1311% (0.18 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 MET 92 25.89 +/- 1.77 0.000% * 4.8422% (0.65 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 MET 92 25.42 +/- 1.04 0.000% * 3.6435% (0.49 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 MET 92 19.57 +/- 1.00 0.000% * 0.5435% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 MET 92 25.11 +/- 1.02 0.000% * 0.6252% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 MET 92 27.99 +/- 0.62 0.000% * 0.1013% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2997 (8.47, 1.89, 34.43 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.65, residual support = 62.0: O HN MET 92 - HB2 MET 92 2.99 +/- 0.30 99.899% * 98.5249% (0.92 3.65 61.95) = 100.000% kept HN THR 46 - HB2 MET 92 10.13 +/- 0.74 0.069% * 0.5829% (1.00 0.02 0.02) = 0.000% HN LYS+ 112 - HB2 MET 92 11.92 +/- 0.56 0.029% * 0.1624% (0.28 0.02 0.02) = 0.000% HN LYS+ 74 - HB2 MET 92 17.34 +/- 0.58 0.003% * 0.4678% (0.80 0.02 0.02) = 0.000% HN MET 11 - HB2 MET 92 38.53 +/- 3.67 0.000% * 0.2619% (0.45 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2998 (4.89, 1.89, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 3.87, residual support = 62.0: O T HA MET 92 - HB2 MET 92 2.92 +/- 0.02 99.999% * 99.8006% (0.61 10.00 3.87 61.95) = 100.000% kept HA HIS 122 - HB2 MET 92 22.77 +/- 0.51 0.000% * 0.1318% (0.80 1.00 0.02 0.02) = 0.000% HA VAL 41 - HB2 MET 92 21.27 +/- 0.28 0.001% * 0.0676% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2999 (2.26, 1.69, 34.43 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 3.26, residual support = 62.0: O HG3 MET 92 - HB3 MET 92 2.97 +/- 0.22 99.638% * 95.3655% (0.73 3.26 61.95) = 99.998% kept QG GLN 90 - HB3 MET 92 8.73 +/- 1.20 0.308% * 0.6452% (0.80 0.02 0.02) = 0.002% HB2 ASP- 44 - HB3 MET 92 12.04 +/- 0.66 0.023% * 0.4887% (0.61 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 MET 92 14.44 +/- 0.62 0.008% * 0.8040% (1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 MET 92 15.10 +/- 0.77 0.007% * 0.2749% (0.34 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 92 13.38 +/- 1.09 0.012% * 0.1411% (0.18 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 MET 92 18.17 +/- 1.02 0.002% * 0.5851% (0.73 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 MET 92 24.49 +/- 1.17 0.000% * 0.6730% (0.84 0.02 0.02) = 0.000% QG GLU- 14 - HB3 MET 92 24.80 +/- 1.83 0.000% * 0.5213% (0.65 0.02 0.02) = 0.000% QG GLU- 15 - HB3 MET 92 24.22 +/- 1.02 0.000% * 0.3922% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 92 26.89 +/- 0.66 0.000% * 0.1090% (0.14 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 3000 (4.89, 1.69, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.19, residual support = 62.0: O T HA MET 92 - HB3 MET 92 2.88 +/- 0.02 99.998% * 99.8006% (0.61 10.00 4.19 61.95) = 100.000% kept HA HIS 122 - HB3 MET 92 21.31 +/- 0.61 0.001% * 0.1318% (0.80 1.00 0.02 0.02) = 0.000% HA VAL 41 - HB3 MET 92 20.03 +/- 0.26 0.001% * 0.0676% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 3001 (4.89, 2.31, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 2.49, residual support = 62.0: O T HA MET 92 - HG2 MET 92 2.34 +/- 0.21 100.000% * 99.8006% (0.61 10.00 2.49 61.95) = 100.000% kept HA HIS 122 - HG2 MET 92 22.83 +/- 0.65 0.000% * 0.1318% (0.80 1.00 0.02 0.02) = 0.000% HA VAL 41 - HG2 MET 92 21.62 +/- 0.45 0.000% * 0.0676% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.323, support = 0.0199, residual support = 2.68: HB2 SER 37 - QG2 THR 39 4.09 +/- 0.75 94.540% * 10.7941% (0.30 0.02 2.98) = 89.763% kept HA1 GLY 16 - QG2 THR 39 8.28 +/- 1.53 5.068% * 21.7367% (0.60 0.02 0.02) = 9.690% kept HA LYS+ 66 - QG2 THR 39 11.19 +/- 0.52 0.353% * 16.6488% (0.46 0.02 0.02) = 0.517% HA1 GLY 16 - QG2 THR 23 19.33 +/- 0.49 0.012% * 12.1974% (0.33 0.02 0.02) = 0.013% HB2 SER 37 - QG2 THR 23 19.52 +/- 0.60 0.013% * 6.0571% (0.17 0.02 0.02) = 0.007% HA1 GLY 16 - QB ALA 91 23.28 +/- 1.05 0.004% * 10.2645% (0.28 0.02 0.02) = 0.004% HA LYS+ 66 - QG2 THR 23 23.72 +/- 0.46 0.004% * 9.3424% (0.26 0.02 0.02) = 0.003% HA LYS+ 66 - QB ALA 91 23.22 +/- 1.02 0.004% * 7.8619% (0.22 0.02 0.02) = 0.003% HB2 SER 37 - QB ALA 91 25.28 +/- 1.00 0.002% * 5.0972% (0.14 0.02 0.02) = 0.001% Distance limit 3.30 A violated in 7 structures by 0.81 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3003 (8.45, 1.69, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 3.97, residual support = 62.0: O HN MET 92 - HB3 MET 92 3.94 +/- 0.18 99.215% * 99.2666% (0.92 3.97 61.95) = 99.997% kept HN THR 46 - HB3 MET 92 9.36 +/- 0.95 0.646% * 0.4137% (0.76 0.02 0.02) = 0.003% HN ASP- 113 - HB3 MET 92 12.37 +/- 0.83 0.119% * 0.1350% (0.25 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 MET 92 16.29 +/- 0.76 0.020% * 0.1847% (0.34 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.09 A, kept. Peak 3004 (4.43, 1.69, 34.43 ppm): 10 chemical-shift based assignments, quality = 0.727, support = 0.0199, residual support = 0.0199: HA THR 46 - HB3 MET 92 7.32 +/- 1.12 62.536% * 16.4223% (0.80 0.02 0.02) = 86.689% kept HA GLN 90 - HB3 MET 92 8.39 +/- 0.19 31.861% * 3.5917% (0.18 0.02 0.02) = 9.660% kept HA PHE 55 - HB3 MET 92 12.05 +/- 0.88 3.918% * 6.3300% (0.31 0.02 0.02) = 2.094% kept HA VAL 42 - HB3 MET 92 16.01 +/- 0.28 0.647% * 18.3930% (0.90 0.02 0.02) = 1.004% kept HA PRO 58 - HB3 MET 92 15.36 +/- 0.63 0.792% * 5.1139% (0.25 0.02 0.02) = 0.342% HA GLN 17 - HB3 MET 92 21.86 +/- 0.76 0.096% * 17.7900% (0.87 0.02 0.02) = 0.145% HA LEU 40 - HB3 MET 92 22.28 +/- 0.37 0.089% * 3.1644% (0.15 0.02 0.02) = 0.024% HA SER 37 - HB3 MET 92 30.23 +/- 0.52 0.014% * 17.7900% (0.87 0.02 0.02) = 0.021% HA GLU- 15 - HB3 MET 92 25.72 +/- 0.73 0.036% * 5.7022% (0.28 0.02 0.02) = 0.017% HA SER 13 - HB3 MET 92 31.53 +/- 1.81 0.011% * 5.7022% (0.28 0.02 0.02) = 0.005% Distance limit 4.07 A violated in 18 structures by 2.67 A, eliminated. Peak unassigned. Peak 3005 (4.91, 2.24, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.97, residual support = 62.0: O T HA MET 92 - HG3 MET 92 2.70 +/- 0.31 99.993% * 99.9198% (0.99 10.00 3.97 61.95) = 100.000% kept HA LYS+ 74 - HG3 MET 92 15.38 +/- 1.12 0.007% * 0.0491% (0.49 1.00 0.02 0.02) = 0.000% HA HIS 122 - HG3 MET 92 24.01 +/- 0.41 0.000% * 0.0311% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 3006 (8.45, 2.24, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 3.74, residual support = 62.0: HN MET 92 - HG3 MET 92 3.54 +/- 0.32 99.243% * 99.2221% (0.92 3.74 61.95) = 99.997% kept HN THR 46 - HG3 MET 92 10.66 +/- 1.37 0.715% * 0.4388% (0.76 0.02 0.02) = 0.003% HN ASP- 113 - HG3 MET 92 13.68 +/- 1.02 0.031% * 0.1432% (0.25 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 MET 92 18.18 +/- 1.25 0.010% * 0.1959% (0.34 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.01 A, kept. Peak 3007 (6.88, 2.06, 34.10 ppm): 4 chemical-shift based assignments, quality = 0.408, support = 0.0198, residual support = 0.0198: QD PHE 45 - HB2 PRO 93 7.27 +/- 0.27 93.270% * 67.4545% (0.41 0.02 0.02) = 99.147% kept HN LYS+ 65 - HB2 PRO 93 15.34 +/- 0.30 1.074% * 25.3164% (0.15 0.02 0.02) = 0.428% QD PHE 45 - HG3 GLN 30 12.01 +/- 0.50 4.802% * 5.2564% (0.03 0.02 0.02) = 0.398% HN LYS+ 65 - HG3 GLN 30 16.18 +/- 1.12 0.853% * 1.9728% (0.01 0.02 0.02) = 0.027% Distance limit 4.17 A violated in 20 structures by 3.10 A, eliminated. Peak unassigned. Peak 3008 (8.03, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 4.37, residual support = 15.5: O HN THR 94 - HB2 PRO 93 3.80 +/- 0.12 99.826% * 99.4558% (1.00 4.37 15.48) = 100.000% kept HN GLU- 79 - HB2 PRO 93 12.47 +/- 0.75 0.086% * 0.3312% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB2 PRO 93 14.32 +/- 0.50 0.036% * 0.1408% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - HG3 GLN 30 14.98 +/- 0.70 0.028% * 0.0258% (0.06 0.02 0.02) = 0.000% HN THR 94 - HG3 GLN 30 17.21 +/- 0.66 0.012% * 0.0355% (0.08 0.02 0.02) = 0.000% HN SER 85 - HG3 GLN 30 17.50 +/- 0.55 0.011% * 0.0110% (0.02 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 3009 (6.88, 1.81, 24.81 ppm): 2 chemical-shift based assignments, quality = 0.408, support = 0.0198, residual support = 0.0198: QD PHE 45 - HG2 PRO 93 8.94 +/- 0.18 97.726% * 72.7108% (0.41 0.02 0.02) = 99.134% kept HN LYS+ 65 - HG2 PRO 93 16.78 +/- 0.56 2.274% * 27.2892% (0.15 0.02 0.02) = 0.866% Distance limit 4.01 A violated in 20 structures by 4.93 A, eliminated. Peak unassigned. Peak 3010 (2.05, 1.68, 24.81 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 5.3, residual support = 130.8: O HB2 PRO 93 - HG3 PRO 93 2.36 +/- 0.15 99.869% * 95.2291% (0.84 1.00 5.30 130.84) = 99.999% kept HB2 ARG+ 54 - HG3 PRO 93 7.95 +/- 0.81 0.089% * 0.4291% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 PRO 93 9.22 +/- 0.78 0.039% * 0.4291% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 93 13.69 +/- 0.42 0.003% * 0.3857% (0.90 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 PRO 93 21.67 +/- 0.84 0.000% * 2.6085% (0.61 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 93 21.07 +/- 0.54 0.000% * 0.3857% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 93 27.43 +/- 0.22 0.000% * 0.3592% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 PRO 93 24.15 +/- 0.77 0.000% * 0.1072% (0.25 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG3 PRO 93 34.38 +/- 3.41 0.000% * 0.0664% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 3011 (1.82, 1.68, 24.81 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.97, residual support = 130.8: O T HG2 PRO 93 - HG3 PRO 93 1.75 +/- 0.00 99.160% * 96.9677% (0.99 10.00 3.97 130.84) = 100.000% kept HB3 PRO 52 - HG3 PRO 93 4.05 +/- 0.48 0.839% * 0.0367% (0.38 1.00 0.02 1.21) = 0.000% T QB LYS+ 65 - HG3 PRO 93 16.14 +/- 0.49 0.000% * 0.7477% (0.76 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 PRO 93 20.14 +/- 0.47 0.000% * 0.7834% (0.80 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 PRO 93 21.41 +/- 0.30 0.000% * 0.8486% (0.87 10.00 0.02 0.02) = 0.000% T HG LEU 123 - HG3 PRO 93 19.13 +/- 0.48 0.000% * 0.3672% (0.38 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 93 16.87 +/- 0.47 0.000% * 0.0925% (0.95 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 93 18.00 +/- 0.31 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 PRO 93 21.38 +/- 0.56 0.000% * 0.0710% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 PRO 93 20.51 +/- 1.36 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 3012 (1.69, 1.81, 24.81 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 3.97, residual support = 130.8: O T HG3 PRO 93 - HG2 PRO 93 1.75 +/- 0.00 99.415% * 97.0769% (0.95 10.00 3.97 130.84) = 99.999% kept HB3 MET 92 - HG2 PRO 93 4.17 +/- 0.24 0.578% * 0.0947% (0.92 1.00 0.02 1.42) = 0.001% T HD2 LYS+ 111 - HG2 PRO 93 9.27 +/- 0.51 0.005% * 1.0059% (0.98 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG2 PRO 93 11.94 +/- 0.62 0.001% * 0.0622% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 PRO 93 17.20 +/- 0.92 0.000% * 0.2285% (0.22 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 PRO 93 21.30 +/- 0.96 0.000% * 0.8217% (0.80 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 PRO 93 16.14 +/- 0.46 0.000% * 0.0822% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 PRO 93 19.64 +/- 0.55 0.000% * 0.0990% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 PRO 93 16.33 +/- 0.55 0.000% * 0.0285% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 PRO 93 26.51 +/- 0.54 0.000% * 0.4219% (0.41 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 PRO 93 16.14 +/- 0.47 0.000% * 0.0203% (0.20 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG2 PRO 93 20.04 +/- 0.42 0.000% * 0.0581% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 3013 (3.33, 1.68, 24.81 ppm): 6 chemical-shift based assignments, quality = 0.96, support = 3.95, residual support = 130.1: O HD3 PRO 93 - HG3 PRO 93 2.30 +/- 0.00 90.376% * 91.7904% (0.97 3.97 130.84) = 99.439% kept HB3 CYS 53 - HG3 PRO 93 4.28 +/- 1.07 7.058% * 6.4525% (0.84 0.32 0.02) = 0.546% QB PHE 55 - HG3 PRO 93 5.84 +/- 1.24 2.503% * 0.4783% (1.00 0.02 0.02) = 0.014% HB2 PHE 59 - HG3 PRO 93 8.51 +/- 0.81 0.042% * 0.4425% (0.92 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG3 PRO 93 9.39 +/- 0.73 0.021% * 0.3663% (0.76 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 PRO 93 22.23 +/- 0.66 0.000% * 0.4699% (0.98 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 3014 (3.59, 1.68, 24.81 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 3.97, residual support = 130.8: O HD2 PRO 93 - HG3 PRO 93 2.87 +/- 0.00 99.972% * 97.2575% (0.25 3.97 130.84) = 100.000% kept HA THR 77 - HG3 PRO 93 11.39 +/- 0.40 0.026% * 1.8147% (0.92 0.02 0.02) = 0.000% HB2 TRP 27 - HG3 PRO 93 19.19 +/- 0.57 0.001% * 0.4902% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HG3 PRO 93 22.24 +/- 0.46 0.000% * 0.4377% (0.22 0.02 0.02) = 0.000% Distance limit 3.63 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 16.76 +/- 0.44 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.05 A violated in 20 structures by 12.71 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 = 6.7: HN ALA 110 - HD2 PRO 93 3.50 +/- 0.38 99.241% * 99.2027% (0.71 2.96 6.70) = 99.996% kept HN PHE 45 - HD2 PRO 93 8.36 +/- 0.29 0.701% * 0.5718% (0.61 0.02 0.02) = 0.004% HN ASP- 44 - HD2 PRO 93 12.64 +/- 0.32 0.056% * 0.1056% (0.11 0.02 0.02) = 0.000% HN GLU- 25 - HD2 PRO 93 22.74 +/- 0.73 0.002% * 0.1199% (0.13 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.01 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 3.93 +/- 0.42 97.165% * 88.9815% (0.38 0.99 0.99) = 99.944% kept HA CYS 50 - HD2 PRO 93 7.41 +/- 0.54 2.656% * 1.6687% (0.35 0.02 0.02) = 0.051% HA TRP 49 - HD2 PRO 93 11.78 +/- 0.51 0.152% * 2.3549% (0.50 0.02 0.02) = 0.004% HA CYS 21 - HD2 PRO 93 19.46 +/- 0.38 0.007% * 2.9738% (0.63 0.02 0.02) = 0.000% HA LYS+ 102 - HD2 PRO 93 22.08 +/- 0.18 0.003% * 3.4207% (0.72 0.02 0.02) = 0.000% HA ALA 20 - HD2 PRO 93 17.12 +/- 0.42 0.016% * 0.6004% (0.13 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.09 A, kept. Peak 3020 (1.43, 3.58, 50.24 ppm): 13 chemical-shift based assignments, quality = 0.687, support = 2.31, residual support = 6.7: QB ALA 110 - HD2 PRO 93 2.69 +/- 0.53 99.892% * 93.8303% (0.69 2.31 6.70) = 100.000% kept QB ALA 61 - HD2 PRO 93 12.67 +/- 0.49 0.013% * 0.8566% (0.72 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 PRO 93 9.52 +/- 0.50 0.074% * 0.1504% (0.13 0.02 0.02) = 0.000% HG LEU 80 - HD2 PRO 93 16.56 +/- 1.17 0.004% * 0.8285% (0.70 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 PRO 93 16.06 +/- 0.91 0.004% * 0.4179% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 PRO 93 15.08 +/- 0.50 0.006% * 0.2650% (0.22 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 PRO 93 18.38 +/- 0.78 0.001% * 0.6875% (0.58 0.02 0.02) = 0.000% HG LEU 73 - HD2 PRO 93 18.36 +/- 0.46 0.002% * 0.5207% (0.44 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 PRO 93 21.52 +/- 0.66 0.001% * 0.8121% (0.69 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 PRO 93 21.75 +/- 0.47 0.001% * 0.7700% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD2 PRO 93 18.24 +/- 0.63 0.002% * 0.2929% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 PRO 93 24.55 +/- 1.00 0.000% * 0.4179% (0.35 0.02 0.02) = 0.000% HG LEU 40 - HD2 PRO 93 20.47 +/- 0.73 0.001% * 0.1504% (0.13 0.02 0.02) = 0.000% Distance limit 3.67 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 = 0.726, support = 0.946, residual support = 7.48: QB ALA 110 - HD3 PRO 93 3.35 +/- 0.27 75.028% * 58.7245% (0.78 0.75 6.70) = 92.649% kept HB3 LEU 67 - HD3 PRO 68 4.53 +/- 0.25 13.008% * 26.7731% (0.08 3.42 17.27) = 7.323% kept QG LYS+ 66 - HD3 PRO 68 5.31 +/- 0.95 11.707% * 0.0992% (0.05 0.02 0.02) = 0.024% QB ALA 61 - HD3 PRO 93 12.30 +/- 0.44 0.031% * 1.1679% (0.58 0.02 0.02) = 0.001% QB ALA 61 - HD3 PRO 68 10.22 +/- 0.61 0.115% * 0.2078% (0.10 0.02 0.02) = 0.001% HB3 LYS+ 74 - HD3 PRO 93 14.44 +/- 0.53 0.013% * 1.4456% (0.72 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 PRO 93 15.69 +/- 0.93 0.008% * 1.7078% (0.85 0.02 0.02) = 0.000% HG LEU 80 - HD3 PRO 93 16.05 +/- 1.20 0.008% * 1.5079% (0.75 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 68 14.30 +/- 0.75 0.015% * 0.2966% (0.15 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 93 17.99 +/- 0.15 0.003% * 0.9498% (0.47 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 93 19.56 +/- 0.60 0.002% * 1.5079% (0.75 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 68 16.03 +/- 1.60 0.008% * 0.2684% (0.13 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 68 14.56 +/- 1.04 0.012% * 0.1690% (0.08 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 93 21.38 +/- 0.46 0.001% * 1.6665% (0.83 0.02 0.02) = 0.000% QG LYS+ 66 - HD3 PRO 93 18.60 +/- 0.79 0.003% * 0.5572% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 PRO 68 16.44 +/- 0.46 0.006% * 0.2573% (0.13 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 93 18.40 +/- 0.46 0.003% * 0.3162% (0.16 0.02 0.02) = 0.000% HB3 LEU 67 - HD3 PRO 93 21.85 +/- 0.67 0.001% * 0.8787% (0.44 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 68 15.73 +/- 1.68 0.009% * 0.0893% (0.04 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 68 14.13 +/- 0.69 0.014% * 0.0563% (0.03 0.02 0.02) = 0.000% QB ALA 110 - HD3 PRO 68 18.72 +/- 0.66 0.003% * 0.2787% (0.14 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 93 27.37 +/- 2.23 0.000% * 0.5019% (0.25 0.02 0.02) = 0.000% HG LEU 80 - HD3 PRO 68 24.26 +/- 0.98 0.001% * 0.2684% (0.13 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 PRO 68 25.08 +/- 0.90 0.000% * 0.3039% (0.15 0.02 0.02) = 0.000% Distance limit 3.64 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 2.30 +/- 0.24 100.000% *100.0000% (0.28 2.00 5.50) = 100.000% kept Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 3023 (0.10, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.771, support = 2.0, residual support = 5.5: QD1 ILE 89 - HB THR 94 2.01 +/- 0.18 99.957% * 98.9959% (0.77 2.00 5.50) = 100.000% kept QG2 VAL 83 - HB THR 94 7.79 +/- 0.49 0.039% * 0.7366% (0.57 0.02 0.02) = 0.000% QD2 LEU 31 - HB THR 94 11.30 +/- 0.45 0.004% * 0.2674% (0.21 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 3024 (3.06, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 2.96, residual support = 27.1: T HB2 PHE 45 - HB THR 94 2.80 +/- 0.29 99.968% * 99.8423% (0.81 10.00 2.96 27.14) = 100.000% kept QE LYS+ 111 - HB THR 94 12.33 +/- 0.53 0.016% * 0.1032% (0.83 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HB THR 94 12.35 +/- 0.58 0.015% * 0.0544% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 3025 (5.59, 3.95, 72.97 ppm): 1 chemical-shift based assignment, quality = 0.146, support = 0.02, residual support = 0.02: HA LEU 73 - HB THR 94 12.70 +/- 0.32 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 2.88 A violated in 20 structures by 9.82 A, eliminated. Peak unassigned. Peak 3026 (8.03, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 3.08, residual support = 25.3: O HN THR 94 - HB THR 94 2.69 +/- 0.16 99.919% * 99.3309% (0.83 3.08 25.27) = 100.000% kept HN SER 85 - HB THR 94 9.34 +/- 0.23 0.060% * 0.1996% (0.26 0.02 0.02) = 0.000% HN GLU- 79 - HB THR 94 11.20 +/- 0.50 0.022% * 0.4695% (0.61 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 3027 (8.74, 3.95, 72.97 ppm): 2 chemical-shift based assignments, quality = 0.806, support = 3.3, residual support = 27.1: HN PHE 45 - HB THR 94 3.99 +/- 0.31 96.065% * 99.4994% (0.81 3.30 27.14) = 99.979% kept HN ALA 110 - HB THR 94 6.91 +/- 0.29 3.935% * 0.5006% (0.67 0.02 0.02) = 0.021% Distance limit 4.08 A violated in 0 structures by 0.07 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 4.93 +/- 0.25 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.37 A violated in 20 structures by 1.56 A, eliminated. Peak unassigned. Peak 3030 (9.88, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 3.85, residual support = 13.9: HN PHE 95 - QG2 THR 94 2.44 +/- 0.20 100.000% *100.0000% (0.97 3.85 13.94) = 100.000% kept Distance limit 3.07 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 = 0.612, support = 0.0199, residual support = 0.0199: HA TRP 87 - HA PHE 95 10.33 +/- 0.31 30.832% * 25.3593% (0.76 0.02 0.02) = 49.745% kept HA PHE 59 - HA PHE 95 9.42 +/- 0.46 53.592% * 8.2742% (0.25 0.02 0.02) = 28.212% kept HA LEU 104 - HA PHE 95 12.48 +/- 0.19 9.926% * 27.7167% (0.84 0.02 0.02) = 17.504% kept HA ASP- 86 - HA PHE 95 13.96 +/- 0.22 5.072% * 12.4539% (0.38 0.02 0.02) = 4.019% kept HA GLU- 14 - HA PHE 95 21.20 +/- 1.10 0.457% * 14.8769% (0.45 0.02 0.02) = 0.433% HA ALA 12 - HA PHE 95 26.54 +/- 1.69 0.120% * 11.3190% (0.34 0.02 0.02) = 0.087% Distance limit 3.41 A violated in 20 structures by 5.07 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 1.89 +/- 0.14 99.997% * 99.8140% (0.87 3.44 73.54) = 100.000% kept HN ALA 47 - HA PHE 95 10.83 +/- 0.21 0.003% * 0.1860% (0.28 0.02 0.02) = 0.000% Distance limit 3.54 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 11.66 +/- 0.32 0.005% * 0.1235% (0.20 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 3034 (9.89, 5.96, 55.53 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.33, residual support = 73.5: O HN PHE 95 - HA PHE 95 2.93 +/- 0.00 100.000% *100.0000% (0.53 4.33 73.54) = 100.000% kept Distance limit 3.64 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 2.41 +/- 0.06 99.994% * 99.7868% (0.87 3.00 73.54) = 100.000% kept HN ALA 47 - HB2 PHE 95 12.34 +/- 0.40 0.006% * 0.2132% (0.28 0.02 0.02) = 0.000% Distance limit 3.28 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 2.75 +/- 0.02 99.989% * 99.8068% (0.87 3.31 73.54) = 100.000% kept HN ALA 47 - HB3 PHE 95 12.65 +/- 0.40 0.011% * 0.1932% (0.28 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 3037 (9.89, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.2, residual support = 73.5: O HN PHE 95 - HB3 PHE 95 3.57 +/- 0.09 100.000% *100.0000% (0.53 4.20 73.54) = 100.000% kept Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 3038 (9.89, 3.20, 40.96 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 3.87, residual support = 73.5: O HN PHE 95 - HB2 PHE 95 2.36 +/- 0.15 100.000% *100.0000% (0.53 3.87 73.54) = 100.000% kept Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 3039 (1.14, 2.54, 40.96 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 1.74, residual support = 45.5: QG2 VAL 107 - HB3 PHE 95 4.09 +/- 0.25 92.438% * 95.9778% (0.84 1.74 45.53) = 99.952% kept HG13 ILE 119 - HB3 PHE 95 6.64 +/- 0.63 6.075% * 0.5442% (0.41 0.02 0.02) = 0.037% HG13 ILE 103 - HB3 PHE 95 8.55 +/- 0.41 1.194% * 0.4968% (0.38 0.02 0.02) = 0.007% HG2 LYS+ 121 - HB3 PHE 95 11.77 +/- 0.51 0.178% * 1.2974% (0.98 0.02 0.02) = 0.003% QB ALA 20 - HB3 PHE 95 13.34 +/- 0.67 0.087% * 1.1871% (0.90 0.02 0.02) = 0.001% HB3 LEU 31 - HB3 PHE 95 15.88 +/- 0.66 0.029% * 0.4968% (0.38 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 2 structures by 0.32 A, kept. Peak 3040 (0.60, 2.54, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.593, support = 1.41, residual support = 2.21: QD1 LEU 63 - HB3 PHE 95 4.16 +/- 0.20 89.285% * 47.3736% (0.57 1.45 1.83) = 91.711% kept QD2 LEU 115 - HB3 PHE 95 6.30 +/- 0.32 7.817% * 48.7309% (0.90 0.94 6.40) = 8.259% kept QD1 LEU 104 - HB3 PHE 95 9.92 +/- 0.56 0.545% * 1.1560% (1.00 0.02 0.02) = 0.014% QG2 ILE 89 - HB3 PHE 95 8.05 +/- 0.18 1.755% * 0.1784% (0.15 0.02 0.02) = 0.007% QD1 LEU 73 - HB3 PHE 95 10.24 +/- 0.48 0.435% * 0.6545% (0.57 0.02 0.02) = 0.006% QD2 LEU 80 - HB3 PHE 95 13.36 +/- 0.72 0.085% * 1.0671% (0.92 0.02 0.02) = 0.002% QG1 VAL 83 - HB3 PHE 95 13.54 +/- 0.46 0.078% * 0.8394% (0.73 0.02 0.02) = 0.001% Distance limit 3.57 A violated in 5 structures by 0.52 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 3.69 +/- 0.18 99.176% * 93.8162% (0.65 0.75 1.49) = 99.982% kept QB ALA 64 - HB3 PHE 95 8.81 +/- 0.54 0.592% * 2.0347% (0.53 0.02 0.02) = 0.013% QB ALA 47 - HB3 PHE 95 11.80 +/- 0.40 0.100% * 2.9555% (0.76 0.02 0.02) = 0.003% HG2 LYS+ 112 - HB3 PHE 95 11.59 +/- 1.24 0.133% * 1.1936% (0.31 0.02 0.02) = 0.002% Distance limit 3.59 A violated in 0 structures by 0.14 A, kept. Peak 3042 (1.13, 3.20, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 3.6, residual support = 45.5: QG2 VAL 107 - HB2 PHE 95 2.93 +/- 0.28 99.473% * 94.2680% (0.34 3.60 45.53) = 99.993% kept HG13 ILE 119 - HB2 PHE 95 7.48 +/- 0.65 0.461% * 1.3784% (0.90 0.02 0.02) = 0.007% HG2 LYS+ 121 - HB2 PHE 95 12.10 +/- 0.46 0.025% * 0.8702% (0.57 0.02 0.02) = 0.000% QB ALA 20 - HB2 PHE 95 14.20 +/- 0.59 0.009% * 1.4188% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PHE 95 11.92 +/- 0.79 0.027% * 0.4273% (0.28 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PHE 95 16.99 +/- 0.64 0.003% * 1.3332% (0.87 0.02 0.02) = 0.000% QG1 VAL 24 - HB2 PHE 95 17.05 +/- 0.89 0.003% * 0.3042% (0.20 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3043 (2.40, 3.20, 40.96 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 45.5: T HB VAL 107 - HB2 PHE 95 1.94 +/- 0.16 99.981% * 99.6841% (0.80 10.00 4.31 45.53) = 100.000% kept QE LYS+ 112 - HB2 PHE 95 9.28 +/- 0.73 0.010% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 PHE 95 9.47 +/- 0.32 0.009% * 0.0467% (0.38 1.00 0.02 1.89) = 0.000% QG GLU- 79 - HB2 PHE 95 17.51 +/- 0.63 0.000% * 0.0855% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 95 20.23 +/- 0.78 0.000% * 0.1178% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 PHE 95 17.95 +/- 0.46 0.000% * 0.0192% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 3044 (0.10, 1.19, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 0.75, residual support = 5.5: QD1 ILE 89 - QG2 THR 94 1.77 +/- 0.13 99.960% * 97.3666% (0.92 0.75 5.50) = 99.999% kept QG2 VAL 83 - QG2 THR 94 6.72 +/- 0.43 0.035% * 1.9321% (0.69 0.02 0.02) = 0.001% QD2 LEU 31 - QG2 THR 94 9.20 +/- 0.40 0.005% * 0.7014% (0.25 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 3045 (5.63, 5.31, 54.03 ppm): 1 chemical-shift based assignment, quality = 0.972, support = 1.1, residual support = 2.2: T HA LYS+ 106 - HA MET 96 2.82 +/- 0.32 100.000% *100.0000% (0.97 10.00 1.10 2.20) = 100.000% kept Distance limit 3.23 A violated in 0 structures by 0.01 A, kept. Peak 3046 (8.40, 5.31, 54.03 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 6.07, residual support = 45.9: O HN PHE 97 - HA MET 96 2.22 +/- 0.02 99.993% * 99.5705% (0.88 6.07 45.89) = 100.000% kept HN LEU 115 - HA MET 96 11.22 +/- 0.36 0.006% * 0.3278% (0.88 0.02 0.02) = 0.000% HN ASP- 113 - HA MET 96 14.86 +/- 0.31 0.001% * 0.1016% (0.27 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 3047 (9.31, 5.31, 54.03 ppm): 1 chemical-shift based assignment, quality = 0.634, support = 4.09, residual support = 115.5: O HN MET 96 - HA MET 96 2.91 +/- 0.00 100.000% *100.0000% (0.63 4.09 115.55) = 100.000% kept Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 3048 (6.70, 2.21, 36.87 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 1.97, residual support = 9.79: T QE PHE 45 - HB2 MET 96 3.53 +/- 0.21 99.175% * 98.2918% (0.49 10.00 1.97 9.79) = 99.997% kept T HZ PHE 72 - HB2 MET 96 10.85 +/- 0.61 0.135% * 1.5673% (0.76 10.00 0.02 0.02) = 0.002% QD PHE 72 - HB2 MET 96 8.46 +/- 0.73 0.690% * 0.1409% (0.69 1.00 0.02 0.02) = 0.001% Distance limit 3.68 A violated in 0 structures by 0.03 A, kept. Peak 3049 (8.39, 2.21, 36.87 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.07, residual support = 45.9: HN PHE 97 - HB2 MET 96 4.10 +/- 0.13 99.827% * 99.4519% (0.92 6.07 45.89) = 100.000% kept HN LEU 115 - HB2 MET 96 13.62 +/- 0.31 0.076% * 0.3274% (0.92 0.02 0.02) = 0.000% HN ASN 35 - HB2 MET 96 13.19 +/- 0.42 0.094% * 0.0480% (0.14 0.02 0.02) = 0.000% HN ALA 12 - HB2 MET 96 25.27 +/- 2.52 0.003% * 0.1727% (0.49 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.28 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 2.68 +/- 0.08 100.000% *100.0000% (0.65 4.06 115.55) = 100.000% kept Distance limit 3.59 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 = 0.633, support = 0.02, residual support = 0.02: HZ PHE 72 - HB3 MET 96 11.98 +/- 0.58 20.452% * 81.6578% (0.99 0.02 0.02) = 53.371% kept QD PHE 72 - HB3 MET 96 9.53 +/- 0.69 79.548% * 18.3422% (0.22 0.02 0.02) = 46.629% kept Distance limit 3.53 A violated in 20 structures by 5.63 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 2.63 +/- 0.08 100.000% *100.0000% (0.65 3.97 115.55) = 100.000% kept Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3053 (0.74, 2.21, 36.87 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 16.4: QG1 VAL 43 - HB2 MET 96 2.95 +/- 0.44 98.887% * 94.5898% (0.73 2.00 16.41) = 99.990% kept QG1 VAL 41 - HB2 MET 96 7.42 +/- 1.01 0.808% * 0.6853% (0.53 0.02 0.02) = 0.006% QD2 LEU 104 - HB2 MET 96 9.17 +/- 0.52 0.144% * 1.0431% (0.80 0.02 0.02) = 0.002% QG2 VAL 18 - HB2 MET 96 10.26 +/- 0.53 0.073% * 1.2025% (0.92 0.02 0.02) = 0.001% QG2 THR 46 - HB2 MET 96 10.55 +/- 0.42 0.058% * 1.2768% (0.98 0.02 0.02) = 0.001% QD1 ILE 19 - HB2 MET 96 11.87 +/- 0.43 0.030% * 1.2025% (0.92 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 3054 (0.08, 2.21, 36.87 ppm): 3 chemical-shift based assignments, quality = 0.741, support = 0.02, residual support = 1.74: QD1 ILE 89 - HB2 MET 96 4.78 +/- 0.11 81.827% * 27.1168% (0.69 0.02 2.25) = 77.014% kept QD2 LEU 31 - HB2 MET 96 6.88 +/- 0.44 10.092% * 36.4416% (0.92 0.02 0.02) = 12.765% kept QG2 VAL 83 - HB2 MET 96 7.11 +/- 0.42 8.082% * 36.4416% (0.92 0.02 0.02) = 10.222% kept Distance limit 3.78 A violated in 20 structures by 0.84 A, eliminated. Peak unassigned. Peak 3055 (0.10, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 0.75, residual support = 2.25: T QD1 ILE 89 - HB3 MET 96 3.57 +/- 0.10 98.179% * 99.8407% (0.69 10.00 0.75 2.25) = 99.997% kept QG2 VAL 83 - HB3 MET 96 7.03 +/- 0.39 1.821% * 0.1593% (0.41 1.00 0.02 0.02) = 0.003% Distance limit 3.77 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 = 45.9: HN PHE 97 - HG2 MET 96 3.66 +/- 0.44 99.663% * 99.1286% (0.92 5.60 45.89) = 100.000% kept HN LEU 115 - HB2 PRO 52 10.62 +/- 0.73 0.229% * 0.1041% (0.27 0.02 0.02) = 0.000% HN LEU 115 - HG2 MET 96 14.17 +/- 0.84 0.032% * 0.3543% (0.92 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 96 13.48 +/- 1.08 0.060% * 0.0519% (0.14 0.02 0.02) = 0.000% HN PHE 97 - HB2 PRO 52 16.62 +/- 0.37 0.014% * 0.1041% (0.27 0.02 0.02) = 0.000% HN ALA 12 - HG2 MET 96 26.81 +/- 2.77 0.001% * 0.1868% (0.49 0.02 0.02) = 0.000% HN ALA 12 - HB2 PRO 52 34.10 +/- 2.57 0.000% * 0.0549% (0.14 0.02 0.02) = 0.000% HN ASN 35 - HB2 PRO 52 27.88 +/- 0.55 0.001% * 0.0153% (0.04 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.04 A, kept. Peak 3057 (8.40, 2.47, 32.67 ppm): 3 chemical-shift based assignments, quality = 0.544, support = 6.03, residual support = 45.9: HN PHE 97 - HG3 MET 96 2.94 +/- 0.44 99.985% * 99.5677% (0.54 6.03 45.89) = 100.000% kept HN LEU 115 - HG3 MET 96 13.74 +/- 0.60 0.012% * 0.3300% (0.54 0.02 0.02) = 0.000% HN ASP- 113 - HG3 MET 96 17.36 +/- 0.57 0.003% * 0.1023% (0.17 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.296, support = 2.23, residual support = 8.45: HG13 ILE 103 - HG2 MET 96 3.15 +/- 0.57 92.417% * 47.5389% (0.25 2.34 8.94) = 93.696% kept QG2 THR 94 - HG2 MET 96 5.33 +/- 0.55 6.422% * 45.9710% (0.99 0.57 1.19) = 6.296% kept HD2 LYS+ 112 - HB2 PRO 52 10.59 +/- 1.77 0.308% * 0.4144% (0.25 0.02 0.02) = 0.003% QG2 THR 94 - HB2 PRO 52 9.34 +/- 0.21 0.186% * 0.4735% (0.29 0.02 0.02) = 0.002% HB3 LYS+ 112 - HB2 PRO 52 10.69 +/- 0.92 0.102% * 0.4683% (0.29 0.02 0.02) = 0.001% HB3 LEU 71 - HG2 MET 96 13.19 +/- 1.02 0.030% * 1.3023% (0.80 0.02 0.02) = 0.001% HG3 LYS+ 111 - HB2 PRO 52 8.25 +/- 0.80 0.519% * 0.0737% (0.05 0.02 0.02) = 0.001% HB3 LYS+ 112 - HG2 MET 96 19.25 +/- 0.84 0.002% * 1.5942% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG2 MET 96 19.81 +/- 0.97 0.002% * 1.4108% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG2 MET 96 16.29 +/- 0.94 0.006% * 0.2509% (0.15 0.02 0.02) = 0.000% HG13 ILE 103 - HB2 PRO 52 18.70 +/- 0.41 0.003% * 0.1191% (0.07 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 PRO 52 23.93 +/- 0.94 0.001% * 0.3826% (0.24 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.602, support = 2.21, residual support = 8.94: QD1 ILE 103 - HG2 MET 96 2.99 +/- 0.44 90.661% * 23.3380% (0.49 1.97 8.94) = 77.406% kept QG2 ILE 103 - HG2 MET 96 4.65 +/- 0.63 8.362% * 73.8053% (1.00 3.03 8.94) = 22.579% kept QD2 LEU 40 - HG2 MET 96 7.11 +/- 0.37 0.730% * 0.4611% (0.95 0.02 0.02) = 0.012% HB VAL 75 - HG2 MET 96 9.96 +/- 0.69 0.106% * 0.1829% (0.38 0.02 0.02) = 0.001% QD1 LEU 67 - HG2 MET 96 11.73 +/- 0.98 0.037% * 0.4704% (0.97 0.02 0.02) = 0.001% HG3 LYS+ 74 - HG2 MET 96 13.88 +/- 0.48 0.013% * 0.4831% (0.99 0.02 0.02) = 0.000% QD2 LEU 71 - HG2 MET 96 12.83 +/- 0.58 0.020% * 0.2957% (0.61 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 MET 96 12.86 +/- 0.57 0.017% * 0.1505% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PRO 52 13.56 +/- 0.79 0.015% * 0.1419% (0.29 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 PRO 52 16.44 +/- 0.49 0.004% * 0.1429% (0.29 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 PRO 52 13.86 +/- 0.85 0.013% * 0.0442% (0.09 0.02 0.02) = 0.000% HB VAL 75 - HB2 PRO 52 14.53 +/- 0.28 0.009% * 0.0537% (0.11 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 PRO 52 17.16 +/- 0.68 0.003% * 0.1382% (0.28 0.02 0.02) = 0.000% QD2 LEU 40 - HB2 PRO 52 17.88 +/- 0.61 0.003% * 0.1355% (0.28 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 PRO 52 16.40 +/- 0.41 0.004% * 0.0697% (0.14 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 PRO 52 20.30 +/- 0.68 0.001% * 0.0869% (0.18 0.02 0.02) = 0.000% Distance limit 3.62 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 = 0.239, support = 0.341, residual support = 0.377: HG LEU 98 - HG3 MET 96 3.25 +/- 0.74 80.059% * 20.6255% (0.25 0.24 0.33) = 81.414% kept QB LEU 98 - HG3 MET 96 4.98 +/- 0.44 7.561% * 43.0918% (0.14 0.91 0.33) = 16.064% kept HG3 LYS+ 106 - HG3 MET 96 5.33 +/- 0.78 11.454% * 4.2213% (0.61 0.02 2.20) = 2.384% kept HB VAL 42 - HG3 MET 96 8.29 +/- 0.47 0.375% * 3.7942% (0.54 0.02 0.02) = 0.070% HB3 LEU 73 - HG3 MET 96 10.30 +/- 1.18 0.124% * 4.0021% (0.57 0.02 0.02) = 0.024% HG3 LYS+ 102 - HG3 MET 96 10.93 +/- 0.92 0.081% * 4.0829% (0.59 0.02 0.02) = 0.016% QB ALA 84 - HG3 MET 96 10.16 +/- 0.31 0.117% * 2.2259% (0.32 0.02 0.02) = 0.013% HB3 ASP- 44 - HG3 MET 96 9.81 +/- 0.42 0.168% * 0.8373% (0.12 0.02 0.02) = 0.007% HB3 PRO 93 - HG3 MET 96 12.36 +/- 0.55 0.040% * 2.3952% (0.34 0.02 0.02) = 0.005% HG3 LYS+ 33 - HG3 MET 96 16.04 +/- 0.98 0.008% * 3.5338% (0.51 0.02 0.02) = 0.001% HB2 LYS+ 112 - HG3 MET 96 18.91 +/- 0.57 0.003% * 4.1933% (0.60 0.02 0.02) = 0.001% HG3 LYS+ 65 - HG3 MET 96 19.24 +/- 0.80 0.002% * 3.7942% (0.54 0.02 0.02) = 0.000% QB ALA 124 - HG3 MET 96 16.65 +/- 0.84 0.006% * 1.3058% (0.19 0.02 0.02) = 0.000% QB ALA 12 - HG3 MET 96 22.01 +/- 2.33 0.001% * 1.8968% (0.27 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.03 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 = 0.158, support = 2.35, residual support = 8.81: HG13 ILE 103 - HG3 MET 96 2.66 +/- 0.41 98.333% * 43.2864% (0.15 1.00 2.38 8.94) = 98.425% kept QG2 THR 94 - HG3 MET 96 5.47 +/- 0.34 1.651% * 41.2356% (0.60 1.00 0.57 1.19) = 1.574% kept HB3 LEU 71 - HG3 MET 96 13.13 +/- 0.82 0.011% * 1.1682% (0.49 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 112 - HG3 MET 96 19.49 +/- 0.76 0.001% * 12.6548% (0.53 10.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HG3 MET 96 18.87 +/- 0.68 0.001% * 1.4300% (0.59 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG3 MET 96 16.04 +/- 0.65 0.003% * 0.2251% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.62 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 = 0.397, support = 2.25, residual support = 8.93: QD1 ILE 103 - HG3 MET 96 3.00 +/- 0.44 84.401% * 25.1530% (0.30 1.99 8.94) = 67.076% kept QG2 ILE 103 - HG3 MET 96 4.23 +/- 0.44 14.332% * 72.6643% (0.61 2.80 8.94) = 32.905% kept QD2 LEU 40 - HG3 MET 96 6.74 +/- 0.58 1.107% * 0.4925% (0.57 0.02 0.02) = 0.017% QD1 LEU 67 - HG3 MET 96 11.37 +/- 1.12 0.046% * 0.5024% (0.59 0.02 0.02) = 0.001% HB VAL 75 - HG3 MET 96 10.43 +/- 0.73 0.066% * 0.1954% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG3 MET 96 14.03 +/- 0.55 0.011% * 0.5160% (0.60 0.02 0.02) = 0.000% QD2 LEU 71 - HG3 MET 96 12.79 +/- 0.61 0.018% * 0.3158% (0.37 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 MET 96 12.40 +/- 0.45 0.020% * 0.1607% (0.19 0.02 0.02) = 0.000% Distance limit 3.68 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 = 3.53, residual support = 11.2: O HN LEU 98 - HA PHE 97 2.20 +/- 0.01 100.000% *100.0000% (0.80 3.53 11.20) = 100.000% kept Distance limit 2.65 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 2.93 +/- 0.00 99.983% * 99.4496% (0.90 4.73 62.62) = 100.000% kept HN LEU 115 - HA PHE 97 12.93 +/- 0.41 0.014% * 0.4201% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HA PHE 97 16.75 +/- 0.32 0.003% * 0.1302% (0.28 0.02 0.02) = 0.000% Distance limit 3.72 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 2.35 +/- 0.10 99.979% * 99.9164% (0.45 10.00 2.44 62.62) = 100.000% kept HZ3 TRP 87 - HB2 PHE 97 9.78 +/- 0.52 0.021% * 0.0836% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.43 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 = 7.28, residual support = 56.8: HN ASP- 105 - HB2 PHE 97 2.18 +/- 0.25 99.998% * 99.8911% (0.95 7.28 56.83) = 100.000% kept HN ALA 88 - HB2 PHE 97 14.51 +/- 0.40 0.002% * 0.1089% (0.38 0.02 0.02) = 0.000% Distance limit 3.37 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 2.35 +/- 0.24 99.990% * 99.4618% (0.90 4.84 62.62) = 100.000% kept HN LEU 115 - HB2 PHE 97 11.25 +/- 0.50 0.009% * 0.4108% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HB2 PHE 97 14.99 +/- 0.42 0.002% * 0.1274% (0.28 0.02 0.02) = 0.000% Distance limit 3.29 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 = 3.78, residual support = 56.8: T HB3 ASP- 105 - HB2 PHE 97 3.02 +/- 0.32 89.523% * 98.4773% (0.99 10.00 3.78 56.83) = 99.935% kept T QB LYS+ 106 - HB2 PHE 97 4.72 +/- 0.24 7.056% * 0.7956% (0.80 10.00 0.02 11.01) = 0.064% HB ILE 103 - HB2 PHE 97 6.95 +/- 0.30 0.723% * 0.0994% (1.00 1.00 0.02 0.83) = 0.001% HG12 ILE 103 - HB2 PHE 97 5.68 +/- 0.38 2.633% * 0.0197% (0.20 1.00 0.02 0.83) = 0.001% HG LEU 123 - HB2 PHE 97 11.91 +/- 0.64 0.029% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 PHE 97 16.10 +/- 1.86 0.007% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PHE 97 15.84 +/- 0.56 0.005% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 PHE 97 14.17 +/- 0.63 0.010% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PHE 97 14.73 +/- 0.86 0.009% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PHE 97 17.97 +/- 0.49 0.002% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 PHE 97 19.33 +/- 0.31 0.001% * 0.0830% (0.84 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 PHE 97 20.96 +/- 0.85 0.001% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 PHE 97 19.09 +/- 0.62 0.002% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3069 (1.01, 2.99, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.308, support = 4.57, residual support = 16.8: T HB2 LEU 104 - HB2 PHE 97 3.62 +/- 0.35 59.865% * 82.3454% (0.31 10.00 4.73 17.84) = 93.750% kept QG2 ILE 103 - HB2 PHE 97 4.38 +/- 0.37 20.989% * 9.2083% (0.25 1.00 2.77 0.83) = 3.675% kept QD2 LEU 40 - HB2 PHE 97 4.52 +/- 0.53 17.239% * 7.8416% (0.38 1.00 1.57 1.73) = 2.571% kept QD1 ILE 119 - HB2 PHE 97 8.38 +/- 0.84 0.641% * 0.1618% (0.61 1.00 0.02 0.02) = 0.002% QD1 LEU 67 - HB2 PHE 97 8.78 +/- 1.74 0.574% * 0.0910% (0.34 1.00 0.02 0.02) = 0.001% QG2 VAL 108 - HB2 PHE 97 7.88 +/- 0.26 0.660% * 0.0528% (0.20 1.00 0.02 0.02) = 0.001% HB VAL 75 - HB2 PHE 97 13.83 +/- 0.63 0.021% * 0.2524% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PHE 97 15.31 +/- 0.67 0.012% * 0.0467% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.05 A, kept. Peak 3070 (1.01, 2.36, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.34, support = 1.73, residual support = 5.65: T QD2 LEU 40 - HB3 PHE 97 3.23 +/- 0.51 39.798% * 81.2351% (0.36 10.00 1.23 1.73) = 75.700% kept HB2 LEU 104 - HB3 PHE 97 2.94 +/- 0.56 58.029% * 17.8803% (0.29 1.00 3.30 17.84) = 24.295% kept QG2 ILE 103 - HB3 PHE 97 5.16 +/- 0.55 1.661% * 0.0877% (0.24 1.00 0.02 0.83) = 0.003% QD1 ILE 119 - HB3 PHE 97 8.50 +/- 0.94 0.186% * 0.2133% (0.57 1.00 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 PHE 97 7.88 +/- 1.87 0.271% * 0.1199% (0.32 1.00 0.02 0.02) = 0.001% QG2 VAL 108 - HB3 PHE 97 9.15 +/- 0.28 0.049% * 0.0696% (0.19 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB3 PHE 97 14.25 +/- 0.88 0.004% * 0.3326% (0.89 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 PHE 97 15.42 +/- 0.93 0.002% * 0.0616% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 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 2.59 +/- 0.15 99.973% * 99.8821% (0.87 10.00 2.74 62.62) = 100.000% kept HZ3 TRP 87 - HB3 PHE 97 10.30 +/- 0.48 0.027% * 0.0939% (0.82 1.00 0.02 0.02) = 0.000% HE3 TRP 49 - HB3 PHE 97 25.40 +/- 0.51 0.000% * 0.0241% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.36 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 = 5.11, residual support = 56.8: HN ASP- 105 - HB3 PHE 97 2.87 +/- 0.55 99.992% * 99.0113% (0.46 5.11 56.83) = 100.000% kept HN ALA 88 - HB3 PHE 97 15.63 +/- 0.35 0.006% * 0.6901% (0.82 0.02 0.02) = 0.000% HN PHE 55 - HB3 PHE 97 18.88 +/- 0.43 0.002% * 0.2986% (0.36 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.01 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 3.48 +/- 0.21 99.934% * 99.4980% (0.85 5.19 62.62) = 100.000% kept HN LEU 115 - HB3 PHE 97 12.28 +/- 0.34 0.055% * 0.3832% (0.85 0.02 0.02) = 0.000% HN ASP- 113 - HB3 PHE 97 16.02 +/- 0.28 0.011% * 0.1188% (0.26 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.06 A, kept. Peak 3074 (1.87, 2.36, 40.60 ppm): 13 chemical-shift based assignments, quality = 0.726, support = 2.24, residual support = 56.0: HB3 ASP- 105 - HB3 PHE 97 3.74 +/- 0.37 92.966% * 69.8447% (0.72 1.00 2.27 56.83) = 98.199% kept QB LYS+ 106 - HB3 PHE 97 6.12 +/- 0.28 5.252% * 22.4837% (0.93 1.00 0.57 11.01) = 1.786% kept HB ILE 103 - HB3 PHE 97 7.49 +/- 0.47 1.557% * 0.5526% (0.65 1.00 0.02 0.83) = 0.013% HB3 LYS+ 38 - HB3 PHE 97 13.51 +/- 0.64 0.053% * 0.5841% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB3 PHE 97 14.78 +/- 1.92 0.046% * 0.5204% (0.61 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HB3 PHE 97 16.96 +/- 0.67 0.013% * 1.7909% (0.21 10.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 PHE 97 14.98 +/- 0.64 0.029% * 0.6978% (0.82 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 PHE 97 15.07 +/- 0.68 0.027% * 0.6978% (0.82 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 PHE 97 14.45 +/- 0.64 0.036% * 0.4232% (0.50 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 PHE 97 19.15 +/- 0.38 0.006% * 0.7426% (0.87 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 PHE 97 20.10 +/- 0.25 0.004% * 0.7763% (0.91 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB3 PHE 97 18.07 +/- 0.42 0.009% * 0.3019% (0.36 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 PHE 97 21.66 +/- 0.69 0.003% * 0.5841% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.06 A, kept. Peak 3075 (1.80, 5.51, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.276, support = 4.81, residual support = 30.1: HG12 ILE 103 - HA LEU 98 3.27 +/- 0.24 88.860% * 69.3720% (0.25 4.97 31.21) = 96.336% kept QB LYS+ 102 - HA LEU 98 4.89 +/- 0.32 9.076% * 25.7279% (0.98 0.47 1.81) = 3.649% kept HB VAL 41 - HA LEU 98 6.73 +/- 0.92 1.942% * 0.4198% (0.38 0.02 11.87) = 0.013% HB2 LEU 71 - HA LEU 98 10.48 +/- 0.48 0.098% * 1.1160% (1.00 0.02 0.02) = 0.002% QB LYS+ 66 - HA LEU 98 14.35 +/- 0.50 0.013% * 0.6332% (0.57 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 98 16.99 +/- 0.40 0.005% * 1.1185% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 98 18.23 +/- 0.18 0.003% * 0.9342% (0.84 0.02 0.02) = 0.000% HB3 GLN 17 - HA LEU 98 19.30 +/- 0.76 0.002% * 0.6784% (0.61 0.02 0.02) = 0.000% Distance limit 3.77 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 = 2.96, residual support = 31.2: HA ILE 103 - HA LEU 98 2.07 +/- 0.14 99.583% * 94.1073% (0.73 2.96 31.21) = 99.999% kept HA LEU 104 - HA LEU 98 5.25 +/- 0.16 0.400% * 0.2437% (0.28 0.02 4.47) = 0.001% HA ASP- 44 - HA LEU 98 11.23 +/- 0.33 0.004% * 0.7861% (0.90 0.02 0.02) = 0.000% HA THR 39 - HA LEU 98 9.58 +/- 0.32 0.011% * 0.2437% (0.28 0.02 0.02) = 0.000% HA ASP- 86 - HA LEU 98 14.72 +/- 0.36 0.001% * 0.6365% (0.73 0.02 0.02) = 0.000% HA SER 85 - HA LEU 98 17.03 +/- 0.28 0.000% * 0.7321% (0.84 0.02 0.02) = 0.000% HB THR 77 - HA LEU 98 19.79 +/- 0.51 0.000% * 0.7321% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - HA LEU 98 21.99 +/- 1.10 0.000% * 0.5670% (0.65 0.02 0.02) = 0.000% HA MET 11 - HA LEU 98 26.24 +/- 3.16 0.000% * 0.8091% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HA LEU 98 25.66 +/- 2.37 0.000% * 0.6699% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HA LEU 98 22.53 +/- 0.50 0.000% * 0.2990% (0.34 0.02 0.02) = 0.000% HA1 GLY 51 - HA LEU 98 26.02 +/- 0.20 0.000% * 0.1735% (0.20 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 3077 (7.80, 5.51, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 0.02, residual support = 0.264: HN ASP- 105 - HA LEU 98 4.66 +/- 0.13 99.887% * 71.5947% (0.95 0.02 0.26) = 99.955% kept HN ALA 88 - HA LEU 98 14.51 +/- 0.29 0.113% * 28.4053% (0.38 0.02 0.02) = 0.045% Distance limit 3.81 A violated in 18 structures by 0.86 A, eliminated. Peak unassigned. Peak 3078 (8.34, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 3.97, residual support = 15.8: O HN LYS+ 99 - HA LEU 98 2.24 +/- 0.03 99.795% * 98.9834% (0.80 3.97 15.77) = 99.999% kept HE1 HIS 122 - HA LEU 98 8.39 +/- 3.13 0.199% * 0.4519% (0.73 0.02 0.02) = 0.001% HN ASN 35 - HA LEU 98 11.35 +/- 0.52 0.006% * 0.2123% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HA LEU 98 21.80 +/- 1.47 0.000% * 0.3524% (0.57 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 3079 (9.38, 5.51, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 2.1, residual support = 4.47: HN LEU 104 - HA LEU 98 2.74 +/- 0.17 99.986% * 99.3770% (0.92 2.10 4.47) = 100.000% kept HN PHE 72 - HA LEU 98 12.22 +/- 0.35 0.014% * 0.6230% (0.61 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 3080 (9.69, 5.51, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.21, residual support = 83.8: O HN LEU 98 - HA LEU 98 2.94 +/- 0.00 100.000% *100.0000% (0.98 5.21 83.81) = 100.000% kept Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 3081 (1.84, 1.41, 47.50 ppm): 13 chemical-shift based assignments, quality = 0.476, support = 2.7, residual support = 19.4: T HB VAL 41 - QB LEU 98 4.16 +/- 1.02 30.113% * 69.8603% (0.42 10.00 1.88 11.87) = 61.228% kept HG12 ILE 103 - QB LEU 98 3.24 +/- 0.31 64.734% * 20.0109% (0.56 1.00 4.06 31.21) = 37.702% kept HB ILE 103 - QB LEU 98 4.96 +/- 0.21 4.462% * 8.1787% (0.60 1.00 1.56 31.21) = 1.062% kept T QB LYS+ 106 - QB LEU 98 7.32 +/- 0.20 0.420% * 0.4706% (0.27 10.00 0.02 0.02) = 0.006% T QB LYS+ 33 - QB LEU 98 10.01 +/- 0.46 0.066% * 0.7422% (0.42 10.00 0.02 0.02) = 0.001% HB3 ASP- 105 - QB LEU 98 8.45 +/- 0.17 0.176% * 0.0925% (0.53 1.00 0.02 0.26) = 0.000% HG LEU 123 - QB LEU 98 15.32 +/- 0.79 0.005% * 0.1368% (0.78 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QB LEU 98 15.35 +/- 1.30 0.006% * 0.1107% (0.63 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QB LEU 98 13.47 +/- 0.56 0.011% * 0.0471% (0.27 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QB LEU 98 16.60 +/- 0.47 0.003% * 0.0627% (0.36 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QB LEU 98 16.30 +/- 0.22 0.003% * 0.0520% (0.30 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QB LEU 98 20.96 +/- 0.30 0.001% * 0.1368% (0.78 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QB LEU 98 22.25 +/- 0.56 0.001% * 0.0986% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.13 A, kept. Peak 3082 (8.35, 1.41, 47.50 ppm): 5 chemical-shift based assignments, quality = 0.268, support = 3.61, residual support = 15.8: HN LYS+ 99 - QB LEU 98 3.04 +/- 0.10 99.288% * 97.1838% (0.27 3.61 15.77) = 99.994% kept HN ASN 35 - QB LEU 98 8.12 +/- 0.47 0.301% * 1.4572% (0.72 0.02 0.02) = 0.005% HE1 HIS 122 - QB LEU 98 8.96 +/- 2.48 0.407% * 0.4350% (0.22 0.02 0.02) = 0.002% HN ALA 12 - QB LEU 98 21.14 +/- 2.57 0.001% * 0.6548% (0.33 0.02 0.02) = 0.000% HN GLU- 14 - QB LEU 98 18.22 +/- 1.44 0.002% * 0.2692% (0.13 0.02 0.02) = 0.000% Distance limit 3.36 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 = 2.09, residual support = 11.9: HN VAL 41 - QB LEU 98 3.48 +/- 0.44 100.000% *100.0000% (0.85 2.09 11.87) = 100.000% kept Distance limit 3.87 A violated in 0 structures by 0.04 A, kept. Peak 3084 (9.69, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 5.17, residual support = 83.8: O HN LEU 98 - QB LEU 98 2.80 +/- 0.14 100.000% *100.0000% (0.85 5.17 83.81) = 100.000% kept Distance limit 3.21 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 = 83.8: O HA LEU 98 - HG LEU 98 3.06 +/- 0.50 100.000% *100.0000% (0.69 4.04 83.81) = 100.000% kept Distance limit 3.88 A violated in 0 structures by 0.01 A, kept. Peak 3086 (9.69, 1.35, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.2, residual support = 83.8: HN LEU 98 - HG LEU 98 3.10 +/- 0.43 100.000% *100.0000% (0.98 4.20 83.81) = 100.000% kept Distance limit 3.62 A violated in 0 structures by 0.05 A, kept. Peak 3087 (4.31, 0.71, 25.69 ppm): 9 chemical-shift based assignments, quality = 0.249, support = 3.72, residual support = 31.2: T HA ILE 103 - QD1 LEU 98 2.88 +/- 0.39 98.909% * 95.3462% (0.25 10.00 3.72 31.21) = 99.976% kept T HA LEU 104 - QD1 LEU 98 6.58 +/- 0.40 0.739% * 2.9222% (0.76 10.00 0.02 4.47) = 0.023% HA ASP- 86 - QD1 LEU 98 9.22 +/- 0.39 0.126% * 0.3815% (1.00 1.00 0.02 0.02) = 0.001% HA ASP- 44 - QD1 LEU 98 8.43 +/- 0.66 0.179% * 0.1572% (0.41 1.00 0.02 0.02) = 0.000% HA SER 85 - QD1 LEU 98 11.38 +/- 0.38 0.035% * 0.1304% (0.34 1.00 0.02 0.02) = 0.000% HB THR 77 - QD1 LEU 98 14.26 +/- 0.59 0.009% * 0.1304% (0.34 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 98 18.79 +/- 1.01 0.002% * 0.3815% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 98 21.79 +/- 2.10 0.001% * 0.3790% (0.99 1.00 0.02 0.02) = 0.000% HA MET 11 - QD1 LEU 98 22.36 +/- 2.76 0.001% * 0.1714% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.06 A, kept. Peak 3088 (7.20, 0.71, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.751, support = 0.02, residual support = 0.02: HD1 TRP 27 - QD1 LEU 98 9.44 +/- 0.48 43.838% * 33.8723% (0.84 0.02 0.02) = 51.392% kept QD PHE 59 - QD1 LEU 98 10.92 +/- 0.87 21.187% * 33.8723% (0.84 0.02 0.02) = 24.837% kept HE21 GLN 30 - QD1 LEU 98 9.90 +/- 0.88 34.483% * 19.7390% (0.49 0.02 0.02) = 23.558% kept HH2 TRP 49 - QD1 LEU 98 20.10 +/- 0.90 0.491% * 12.5164% (0.31 0.02 0.02) = 0.213% Distance limit 3.45 A violated in 20 structures by 4.75 A, eliminated. Peak unassigned. Peak 3089 (0.61, 1.77, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 3.3, residual support = 18.8: T QD1 LEU 104 - HB2 LYS+ 99 2.16 +/- 0.21 99.976% * 98.4796% (0.69 10.00 3.30 18.76) = 100.000% kept T QD1 LEU 63 - HB2 LYS+ 99 10.21 +/- 0.90 0.013% * 0.2212% (0.15 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LYS+ 99 10.90 +/- 0.51 0.008% * 0.2212% (0.15 10.00 0.02 0.02) = 0.000% T QG2 ILE 89 - HB2 LYS+ 99 15.76 +/- 0.33 0.001% * 0.8117% (0.57 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LYS+ 99 16.42 +/- 0.50 0.001% * 0.1430% (1.00 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LYS+ 99 14.57 +/- 0.67 0.001% * 0.0589% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LYS+ 99 17.52 +/- 0.67 0.000% * 0.0643% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 3090 (0.98, 1.77, 37.34 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 2.58, residual support = 15.7: T QD2 LEU 40 - HB2 LYS+ 99 3.17 +/- 0.62 97.866% * 99.5023% (0.95 10.00 2.58 15.68) = 99.998% kept QG2 ILE 103 - HB2 LYS+ 99 7.00 +/- 0.20 1.275% * 0.1050% (1.00 1.00 0.02 0.02) = 0.001% QD1 ILE 103 - HB2 LYS+ 99 8.03 +/- 0.52 0.521% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 LYS+ 99 9.58 +/- 2.06 0.236% * 0.1015% (0.97 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 LYS+ 99 11.72 +/- 0.62 0.055% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 99 12.21 +/- 0.72 0.041% * 0.0325% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LYS+ 99 19.61 +/- 1.04 0.003% * 0.1043% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LYS+ 99 17.97 +/- 0.94 0.004% * 0.0395% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.04 A, kept. Peak 3091 (8.35, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.309, support = 4.74, residual support = 175.4: O HN LYS+ 99 - HB2 LYS+ 99 2.81 +/- 0.15 98.538% * 97.8431% (0.31 4.74 175.37) = 99.995% kept HE1 HIS 122 - HB2 LYS+ 99 8.29 +/- 3.04 1.445% * 0.3332% (0.25 0.02 0.02) = 0.005% HN ASN 35 - HB2 LYS+ 99 12.08 +/- 0.57 0.017% * 1.1161% (0.84 0.02 0.02) = 0.000% HN ALA 12 - HB2 LYS+ 99 24.49 +/- 2.67 0.000% * 0.5015% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 99 21.57 +/- 1.50 0.001% * 0.2062% (0.15 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 3092 (8.34, 4.38, 58.15 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.11, residual support = 175.4: O HN LYS+ 99 - HA LYS+ 99 2.93 +/- 0.00 99.487% * 99.2076% (0.80 5.11 175.37) = 99.998% kept HE1 HIS 122 - HA LYS+ 99 8.85 +/- 2.53 0.411% * 0.3522% (0.73 0.02 0.02) = 0.001% HN ASN 35 - HA LYS+ 99 9.46 +/- 0.67 0.100% * 0.1655% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 99 19.25 +/- 1.71 0.001% * 0.2746% (0.57 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 3093 (10.12, 4.38, 58.15 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.82, residual support = 40.4: O HN GLU- 100 - HA LYS+ 99 2.18 +/- 0.00 100.000% *100.0000% (0.84 6.82 40.37) = 100.000% kept Distance limit 2.86 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 = 0.83, support = 5.17, residual support = 182.7: O QE LYS+ 99 - HG2 LYS+ 99 2.69 +/- 0.54 44.233% * 80.9599% (0.99 5.33 175.37) = 78.074% kept O QE LYS+ 38 - HG2 LYS+ 38 2.59 +/- 0.49 55.590% * 18.0906% (0.26 4.58 208.94) = 21.925% kept QE LYS+ 38 - HG2 LYS+ 99 9.24 +/- 0.88 0.047% * 0.2897% (0.95 0.02 0.02) = 0.000% QE LYS+ 102 - HG2 LYS+ 99 8.66 +/- 0.74 0.057% * 0.2341% (0.76 0.02 1.49) = 0.000% HB2 PHE 97 - HG2 LYS+ 99 9.33 +/- 0.46 0.032% * 0.1045% (0.34 0.02 0.02) = 0.000% QE LYS+ 99 - HG2 LYS+ 38 9.61 +/- 0.70 0.026% * 0.0827% (0.27 0.02 0.02) = 0.000% QE LYS+ 102 - HG2 LYS+ 38 11.64 +/- 1.32 0.013% * 0.0638% (0.21 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 99 18.89 +/- 0.59 0.000% * 0.1149% (0.38 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 38 16.39 +/- 0.92 0.001% * 0.0285% (0.09 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 38 18.14 +/- 0.55 0.001% * 0.0313% (0.10 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 3096 (4.38, 1.33, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.835, support = 7.08, residual support = 175.3: O T HA LYS+ 99 - HG2 LYS+ 99 2.80 +/- 0.42 73.031% * 98.9579% (0.84 10.00 7.08 175.37) = 99.982% kept HA LEU 40 - HG2 LYS+ 99 3.88 +/- 0.60 11.510% * 0.0671% (0.57 1.00 0.02 15.68) = 0.011% HA ASN 35 - HG2 LYS+ 38 4.07 +/- 0.57 15.146% * 0.0305% (0.26 1.00 0.02 0.02) = 0.006% T HA LYS+ 99 - HG2 LYS+ 38 8.85 +/- 0.76 0.119% * 0.2697% (0.23 10.00 0.02 0.02) = 0.000% HA ASN 35 - HG2 LYS+ 99 9.28 +/- 0.68 0.075% * 0.1121% (0.95 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG2 LYS+ 38 8.77 +/- 0.34 0.101% * 0.0183% (0.15 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 99 12.63 +/- 1.01 0.011% * 0.1182% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 99 16.91 +/- 1.48 0.002% * 0.0445% (0.38 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 99 21.60 +/- 0.50 0.000% * 0.1143% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 38 17.07 +/- 1.71 0.002% * 0.0121% (0.10 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 99 21.46 +/- 0.61 0.000% * 0.0487% (0.41 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 99 21.53 +/- 2.30 0.000% * 0.0445% (0.38 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 38 20.55 +/- 0.68 0.001% * 0.0322% (0.27 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 99 22.76 +/- 0.60 0.000% * 0.0577% (0.49 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 38 19.70 +/- 2.85 0.001% * 0.0121% (0.10 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 38 27.75 +/- 0.52 0.000% * 0.0312% (0.26 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 38 27.00 +/- 0.45 0.000% * 0.0133% (0.11 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 38 30.82 +/- 0.62 0.000% * 0.0157% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.758, support = 0.0199, residual support = 0.318: HA LEU 40 - HA GLU- 100 4.93 +/- 0.55 49.529% * 5.0872% (0.80 1.00 0.02 0.02) = 89.122% kept HA SER 37 - HA GLU- 100 7.85 +/- 0.65 3.222% * 4.8552% (0.76 1.00 0.02 0.02) = 5.534% kept HA SER 37 - HA LYS+ 38 5.21 +/- 0.04 33.976% * 0.2934% (0.05 1.00 0.02 8.48) = 3.526% kept HA LEU 40 - HA LYS+ 38 6.18 +/- 0.08 12.284% * 0.3074% (0.05 1.00 0.02 0.02) = 1.336% kept HA VAL 42 - HA GLU- 100 10.52 +/- 0.41 0.485% * 1.4144% (0.22 1.00 0.02 0.02) = 0.243% T HA PRO 58 - HA GLU- 100 23.80 +/- 0.62 0.004% * 58.6465% (0.92 10.00 0.02 0.02) = 0.075% HA GLU- 15 - HA GLU- 100 16.82 +/- 1.63 0.034% * 6.0098% (0.95 1.00 0.02 0.02) = 0.072% HA GLN 17 - HA GLU- 100 18.80 +/- 1.08 0.015% * 4.8552% (0.76 1.00 0.02 0.02) = 0.026% HA SER 13 - HA GLU- 100 20.82 +/- 2.29 0.010% * 6.0098% (0.95 1.00 0.02 0.02) = 0.021% HA LEU 123 - HA GLU- 100 16.84 +/- 0.94 0.029% * 1.2573% (0.20 1.00 0.02 0.02) = 0.013% HA VAL 42 - HA LYS+ 38 11.64 +/- 0.28 0.282% * 0.0855% (0.01 1.00 0.02 0.02) = 0.009% HA GLU- 15 - HA LYS+ 38 15.53 +/- 1.60 0.058% * 0.3631% (0.06 1.00 0.02 0.02) = 0.007% HA THR 46 - HA GLU- 100 23.58 +/- 0.42 0.004% * 5.3066% (0.84 1.00 0.02 0.02) = 0.007% T HA PRO 58 - HA LYS+ 38 24.50 +/- 0.40 0.003% * 3.5438% (0.06 10.00 0.02 0.02) = 0.004% HA SER 13 - HA LYS+ 38 18.92 +/- 2.55 0.020% * 0.3631% (0.06 1.00 0.02 0.02) = 0.003% HA GLN 17 - HA LYS+ 38 18.33 +/- 0.81 0.018% * 0.2934% (0.05 1.00 0.02 0.02) = 0.002% HA ILE 56 - HA GLU- 100 23.96 +/- 0.43 0.003% * 0.8598% (0.14 1.00 0.02 0.02) = 0.001% HA LEU 123 - HA LYS+ 38 18.29 +/- 0.63 0.018% * 0.0760% (0.01 1.00 0.02 0.02) = 0.000% HA THR 46 - HA LYS+ 38 24.27 +/- 0.37 0.003% * 0.3207% (0.05 1.00 0.02 0.02) = 0.000% HA ILE 56 - HA LYS+ 38 25.16 +/- 0.43 0.003% * 0.0520% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 18 structures by 0.82 A, eliminated. Peak unassigned. Peak 3098 (8.85, 3.81, 57.72 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.86, residual support = 14.9: O HN GLY 101 - HA GLU- 100 3.18 +/- 0.23 95.090% * 99.9687% (1.00 3.86 14.95) = 99.998% kept HN GLY 101 - HA LYS+ 38 5.51 +/- 0.63 4.910% * 0.0313% (0.06 0.02 0.02) = 0.002% Distance limit 3.19 A violated in 0 structures by 0.06 A, kept. Peak 3099 (10.12, 3.81, 57.72 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.39, residual support = 75.9: O HN GLU- 100 - HA GLU- 100 2.19 +/- 0.06 97.502% * 99.9811% (0.84 6.39 75.94) = 100.000% kept HN GLU- 100 - HA LYS+ 38 4.30 +/- 0.57 2.498% * 0.0189% (0.05 0.02 0.02) = 0.000% Distance limit 2.84 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 = 0.791, support = 0.0198, residual support = 0.0198: T HA LYS+ 33 - HB2 GLU- 100 13.25 +/- 0.47 10.598% * 28.3278% (1.00 10.00 0.02 0.02) = 51.604% kept T HA GLN 32 - HB2 GLU- 100 12.77 +/- 0.52 13.562% * 8.7627% (0.31 10.00 0.02 0.02) = 20.426% kept HA VAL 70 - HB2 GLU- 100 11.28 +/- 0.44 27.940% * 2.3714% (0.84 1.00 0.02 0.02) = 11.388% kept T HA GLU- 29 - HB2 GLU- 100 17.66 +/- 0.53 1.945% * 27.8286% (0.98 10.00 0.02 0.02) = 9.301% kept HB2 SER 37 - HB2 GLU- 100 10.53 +/- 0.74 43.183% * 0.5618% (0.20 1.00 0.02 0.02) = 4.170% kept T HA GLN 116 - HB2 GLU- 100 21.72 +/- 0.46 0.555% * 23.7140% (0.84 10.00 0.02 0.02) = 2.261% kept HA VAL 18 - HB2 GLU- 100 18.77 +/- 0.61 1.342% * 2.7399% (0.97 1.00 0.02 0.02) = 0.632% HB2 SER 82 - HB2 GLU- 100 24.88 +/- 0.62 0.250% * 2.6208% (0.92 1.00 0.02 0.02) = 0.113% HA ALA 88 - HB2 GLU- 100 22.40 +/- 0.66 0.480% * 0.9684% (0.34 1.00 0.02 0.02) = 0.080% HA SER 48 - HB2 GLU- 100 30.95 +/- 0.54 0.066% * 1.6074% (0.57 1.00 0.02 0.02) = 0.018% HD2 PRO 52 - HB2 GLU- 100 30.10 +/- 0.41 0.079% * 0.4972% (0.18 1.00 0.02 0.02) = 0.007% Distance limit 3.29 A violated in 20 structures by 5.84 A, eliminated. Peak unassigned. Peak 3103 (1.31, 2.23, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 5.31, residual support = 40.4: HG2 LYS+ 99 - HG2 GLU- 100 3.34 +/- 0.07 96.845% * 97.5128% (0.45 5.31 40.37) = 99.985% kept HG2 LYS+ 38 - HG2 GLU- 100 6.21 +/- 0.63 3.129% * 0.4634% (0.57 0.02 0.02) = 0.015% HB2 LEU 31 - HG2 GLU- 100 13.86 +/- 0.82 0.021% * 0.1433% (0.18 0.02 0.02) = 0.000% QB ALA 88 - HG2 GLU- 100 19.41 +/- 0.45 0.003% * 0.7340% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - HG2 GLU- 100 21.03 +/- 0.50 0.002% * 0.8023% (0.98 0.02 0.02) = 0.000% QG2 THR 23 - HG2 GLU- 100 22.67 +/- 0.71 0.001% * 0.1620% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG2 GLU- 100 26.40 +/- 0.73 0.000% * 0.1822% (0.22 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.11 A, kept. Peak 3104 (1.31, 2.12, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 4.12, residual support = 40.4: HG2 LYS+ 99 - HG3 GLU- 100 2.16 +/- 0.27 99.911% * 96.8137% (0.45 4.12 40.37) = 99.999% kept HG2 LYS+ 38 - HG3 GLU- 100 7.19 +/- 0.88 0.086% * 0.5936% (0.57 0.02 0.02) = 0.001% HB2 LEU 31 - HG3 GLU- 100 13.68 +/- 0.89 0.002% * 0.1836% (0.18 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLU- 100 18.39 +/- 0.42 0.000% * 0.9404% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLU- 100 20.14 +/- 0.36 0.000% * 1.0278% (0.98 0.02 0.02) = 0.000% QG2 THR 23 - HG3 GLU- 100 22.34 +/- 0.55 0.000% * 0.2075% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 GLU- 100 24.95 +/- 0.66 0.000% * 0.2334% (0.22 0.02 0.02) = 0.000% Distance limit 3.24 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 = 0.998, support = 4.47, residual support = 75.9: O HA GLU- 100 - HG3 GLU- 100 3.07 +/- 0.32 96.121% * 98.8312% (1.00 4.47 75.94) = 99.996% kept HA LYS+ 38 - HG3 GLU- 100 5.36 +/- 0.68 3.877% * 0.0877% (0.20 0.02 0.02) = 0.004% HA VAL 83 - HG3 GLU- 100 20.47 +/- 0.44 0.001% * 0.4432% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 GLU- 100 25.24 +/- 0.49 0.000% * 0.4393% (0.99 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLU- 100 26.50 +/- 0.42 0.000% * 0.1987% (0.45 0.02 0.02) = 0.000% Distance limit 3.37 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 = 75.9: HN GLU- 100 - HG3 GLU- 100 2.68 +/- 0.19 100.000% *100.0000% (0.97 4.33 75.94) = 100.000% kept Distance limit 3.92 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 = 6.52, residual support = 75.9: HN GLU- 100 - HG2 GLU- 100 3.38 +/- 0.58 100.000% *100.0000% (0.84 6.52 75.94) = 100.000% kept Distance limit 4.02 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 = 4.8, residual support = 160.3: O HN LYS+ 102 - QB LYS+ 102 2.58 +/- 0.04 99.101% * 98.4916% (1.00 4.80 160.27) = 99.999% kept HN THR 39 - HB VAL 41 6.32 +/- 0.60 0.553% * 0.1122% (0.27 0.02 0.13) = 0.001% HN LYS+ 102 - HB VAL 41 7.81 +/- 1.51 0.206% * 0.1846% (0.45 0.02 0.02) = 0.000% HN GLU- 36 - HB VAL 41 8.35 +/- 0.46 0.093% * 0.1785% (0.43 0.02 0.02) = 0.000% HN THR 39 - QB LYS+ 102 10.25 +/- 0.94 0.029% * 0.2497% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - QB LYS+ 102 12.65 +/- 0.84 0.008% * 0.3973% (0.97 0.02 0.02) = 0.000% HD1 TRP 87 - QB LYS+ 102 14.22 +/- 0.47 0.004% * 0.2663% (0.65 0.02 0.02) = 0.000% HD1 TRP 87 - HB VAL 41 12.78 +/- 0.74 0.007% * 0.1197% (0.29 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 3109 (8.62, 1.81, 34.65 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.49, residual support = 22.5: HN ILE 103 - QB LYS+ 102 3.26 +/- 0.24 99.818% * 98.9534% (1.00 5.49 22.52) = 100.000% kept HN ILE 103 - HB VAL 41 10.06 +/- 1.01 0.163% * 0.1619% (0.45 0.02 0.02) = 0.000% HN GLN 90 - QB LYS+ 102 18.62 +/- 0.50 0.003% * 0.3407% (0.95 0.02 0.02) = 0.000% HN GLN 90 - HB VAL 41 17.55 +/- 0.94 0.005% * 0.1531% (0.43 0.02 0.02) = 0.000% HN GLY 109 - QB LYS+ 102 18.09 +/- 0.34 0.004% * 0.1895% (0.53 0.02 0.02) = 0.000% HN GLY 109 - HB VAL 41 18.79 +/- 0.62 0.003% * 0.0852% (0.24 0.02 0.02) = 0.000% HN SER 82 - QB LYS+ 102 20.69 +/- 0.54 0.002% * 0.0802% (0.22 0.02 0.02) = 0.000% HN SER 82 - HB VAL 41 18.67 +/- 0.74 0.003% * 0.0360% (0.10 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.02 A, kept. Peak 3110 (7.78, 1.45, 25.01 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 4.5, residual support = 160.3: HN LYS+ 102 - HG2 LYS+ 102 3.43 +/- 0.34 99.114% * 99.2267% (0.73 4.50 160.27) = 99.998% kept HN ASP- 105 - HG2 LYS+ 102 9.50 +/- 1.16 0.741% * 0.2277% (0.38 0.02 0.02) = 0.002% HN GLU- 36 - HG2 LYS+ 102 13.32 +/- 1.69 0.036% * 0.3192% (0.53 0.02 0.02) = 0.000% HN THR 39 - HG2 LYS+ 102 11.26 +/- 1.37 0.099% * 0.1063% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HG2 LYS+ 102 16.41 +/- 0.65 0.010% * 0.1201% (0.20 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.03 A, kept. Peak 3111 (3.95, 4.28, 62.30 ppm): 20 chemical-shift based assignments, quality = 0.612, support = 0.0189, residual support = 0.0189: T QB SER 85 - HA ILE 103 15.83 +/- 0.30 5.117% * 19.9520% (0.90 10.00 0.02 0.02) = 30.942% kept T QB SER 117 - HA ILE 103 13.51 +/- 0.35 13.175% * 7.5887% (0.34 10.00 0.02 0.02) = 30.303% kept HA LYS+ 121 - HA ILE 103 12.47 +/- 0.59 22.030% * 1.5282% (0.69 1.00 0.02 0.02) = 10.203% kept HB THR 94 - HA ILE 103 12.81 +/- 0.25 18.307% * 1.7002% (0.76 1.00 0.02 0.02) = 9.434% kept HA ALA 120 - HA ILE 103 15.26 +/- 0.45 6.454% * 2.2050% (0.99 1.00 0.02 0.02) = 4.313% kept T QB SER 48 - HA ILE 103 23.10 +/- 0.35 0.531% * 19.2979% (0.87 10.00 0.02 0.02) = 3.104% kept HA2 GLY 16 - HA THR 39 14.06 +/- 2.06 14.859% * 0.6592% (0.30 1.00 0.02 0.02) = 2.969% kept T QB SER 85 - HA THR 39 23.07 +/- 0.34 0.533% * 6.5917% (0.30 10.00 0.02 0.02) = 1.065% kept T HA2 GLY 51 - HA ILE 103 26.00 +/- 0.24 0.260% * 13.4936% (0.61 10.00 0.02 0.02) = 1.065% kept T QB SER 117 - HA THR 39 19.65 +/- 0.43 1.390% * 2.5072% (0.11 10.00 0.02 0.02) = 1.056% kept T HD2 PRO 52 - HA ILE 103 22.72 +/- 0.27 0.585% * 5.5474% (0.25 10.00 0.02 0.02) = 0.983% HA LYS+ 65 - HA THR 39 15.97 +/- 0.69 4.994% * 0.6139% (0.28 1.00 0.02 0.02) = 0.929% HA LYS+ 65 - HA ILE 103 19.65 +/- 0.52 1.418% * 1.8582% (0.84 1.00 0.02 0.02) = 0.799% HA LYS+ 121 - HA THR 39 16.04 +/- 0.67 4.823% * 0.5049% (0.23 1.00 0.02 0.02) = 0.738% HA2 GLY 16 - HA ILE 103 20.46 +/- 1.62 1.179% * 1.9952% (0.90 1.00 0.02 0.02) = 0.713% HA ALA 120 - HA THR 39 17.37 +/- 0.49 2.933% * 0.7285% (0.33 1.00 0.02 0.02) = 0.648% T QB SER 48 - HA THR 39 27.34 +/- 0.29 0.193% * 6.3756% (0.29 10.00 0.02 0.02) = 0.373% HB THR 94 - HA THR 39 20.81 +/- 0.37 0.992% * 0.5617% (0.25 1.00 0.02 0.02) = 0.169% T HA2 GLY 51 - HA THR 39 31.23 +/- 0.43 0.087% * 4.4580% (0.20 10.00 0.02 0.02) = 0.117% T HD2 PRO 52 - HA THR 39 28.85 +/- 0.45 0.140% * 1.8327% (0.08 10.00 0.02 0.02) = 0.078% Distance limit 3.06 A violated in 20 structures by 6.87 A, eliminated. Peak unassigned. Peak 3113 (9.38, 4.28, 62.30 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.85, residual support = 37.7: O HN LEU 104 - HA ILE 103 2.19 +/- 0.02 99.983% * 99.6497% (0.92 6.85 37.67) = 100.000% kept HN PHE 72 - HA THR 39 10.25 +/- 0.29 0.010% * 0.0631% (0.20 0.02 0.02) = 0.000% HN LEU 104 - HA THR 39 11.24 +/- 0.46 0.006% * 0.0961% (0.30 0.02 0.02) = 0.000% HN PHE 72 - HA ILE 103 13.95 +/- 0.32 0.002% * 0.1911% (0.61 0.02 0.02) = 0.000% Distance limit 2.74 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 = 0.358, support = 3.48, residual support = 34.5: O HN THR 39 - HA THR 39 2.89 +/- 0.03 94.887% * 31.3342% (0.33 3.45 35.74) = 90.446% kept HN LYS+ 102 - HA ILE 103 4.77 +/- 0.12 4.756% * 66.0291% (0.65 3.69 22.52) = 9.552% kept HN GLU- 36 - HA THR 39 8.46 +/- 0.19 0.152% * 0.1529% (0.28 0.02 0.19) = 0.001% HN LYS+ 102 - HA THR 39 8.66 +/- 0.82 0.153% * 0.1184% (0.21 0.02 0.02) = 0.001% HD1 TRP 87 - HA ILE 103 11.80 +/- 0.29 0.021% * 0.5527% (1.00 0.02 0.02) = 0.000% HN THR 39 - HA ILE 103 12.24 +/- 0.43 0.017% * 0.5491% (0.99 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.81 +/- 0.50 0.005% * 0.4627% (0.84 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 17.80 +/- 0.42 0.002% * 0.2696% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 17.39 +/- 0.52 0.002% * 0.1096% (0.20 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 19.38 +/- 0.34 0.001% * 0.1826% (0.33 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 103 17.33 +/- 0.36 0.002% * 0.0855% (0.15 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 18.47 +/- 0.44 0.001% * 0.0891% (0.16 0.02 0.02) = 0.000% HN ALA 61 - HA THR 39 18.72 +/- 0.42 0.001% * 0.0282% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 26.03 +/- 0.59 0.000% * 0.0362% (0.07 0.02 0.02) = 0.000% Distance limit 3.23 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 = 3.72, residual support = 31.2: T QD1 LEU 98 - HA ILE 103 2.88 +/- 0.39 99.888% * 99.6453% (0.41 10.00 3.72 31.21) = 100.000% kept QG2 ILE 19 - HA ILE 103 13.66 +/- 0.48 0.011% * 0.2418% (1.00 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HA THR 39 9.88 +/- 0.38 0.079% * 0.0329% (0.14 1.00 0.02 0.02) = 0.000% QG2 ILE 19 - HA THR 39 12.24 +/- 0.36 0.022% * 0.0799% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.02 A, kept. Peak 3116 (7.78, 0.98, 18.17 ppm): 5 chemical-shift based assignments, quality = 0.385, support = 2.98, residual support = 5.23: HN ASP- 105 - QG2 ILE 103 3.01 +/- 0.35 98.606% * 30.8771% (0.38 2.96 4.74) = 97.249% kept HN LYS+ 102 - QG2 ILE 103 6.41 +/- 0.06 1.255% * 68.6239% (0.73 3.41 22.52) = 2.751% kept HD1 TRP 87 - QG2 ILE 103 9.64 +/- 0.40 0.112% * 0.1098% (0.20 0.02 0.02) = 0.000% HN GLU- 36 - QG2 ILE 103 15.02 +/- 0.47 0.008% * 0.2920% (0.53 0.02 0.02) = 0.000% HN THR 39 - QG2 ILE 103 13.01 +/- 0.34 0.019% * 0.0972% (0.18 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.01 A, kept. Peak 3117 (9.39, 0.98, 18.17 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 6.65, residual support = 37.7: HN LEU 104 - QG2 ILE 103 3.13 +/- 0.21 99.985% * 99.9413% (0.90 6.65 37.67) = 100.000% kept HN PHE 72 - QG2 ILE 103 13.75 +/- 0.25 0.015% * 0.0587% (0.18 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 3118 (8.62, 1.86, 38.31 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.72, residual support = 139.1: O HN ILE 103 - HB ILE 103 2.03 +/- 0.02 99.999% * 99.4984% (1.00 6.72 139.08) = 100.000% kept HN GLN 90 - HB ILE 103 15.78 +/- 0.63 0.000% * 0.2800% (0.95 0.02 0.02) = 0.000% HN GLY 109 - HB ILE 103 15.36 +/- 0.24 0.001% * 0.1557% (0.53 0.02 0.02) = 0.000% HN SER 82 - HB ILE 103 19.03 +/- 0.55 0.000% * 0.0659% (0.22 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 3119 (4.31, 1.82, 28.60 ppm): 9 chemical-shift based assignments, quality = 0.2, support = 6.08, residual support = 139.1: O T HA ILE 103 - HG12 ILE 103 2.13 +/- 0.15 99.837% * 97.9216% (0.20 10.00 6.08 139.08) = 100.000% kept HA LEU 104 - HG12 ILE 103 6.34 +/- 0.15 0.150% * 0.3001% (0.61 1.00 0.02 37.67) = 0.000% HA ASP- 86 - HG12 ILE 103 11.80 +/- 0.44 0.004% * 0.3918% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG12 ILE 103 10.51 +/- 0.41 0.008% * 0.1614% (0.33 1.00 0.02 0.02) = 0.000% HA SER 85 - HG12 ILE 103 14.09 +/- 0.35 0.001% * 0.1340% (0.27 1.00 0.02 0.02) = 0.000% HB THR 77 - HG12 ILE 103 17.72 +/- 0.61 0.000% * 0.1340% (0.27 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HG12 ILE 103 23.83 +/- 1.23 0.000% * 0.3918% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 12 - HG12 ILE 103 27.62 +/- 2.39 0.000% * 0.3892% (0.79 1.00 0.02 0.02) = 0.000% HA MET 11 - HG12 ILE 103 28.32 +/- 3.17 0.000% * 0.1761% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.69 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 = 6.92, residual support = 139.1: HN ILE 103 - HG12 ILE 103 3.34 +/- 0.15 99.964% * 99.5122% (0.80 6.92 139.08) = 100.000% kept HN GLN 90 - HG12 ILE 103 14.47 +/- 0.39 0.016% * 0.2723% (0.76 0.02 0.02) = 0.000% HN GLY 109 - HG12 ILE 103 14.49 +/- 0.17 0.016% * 0.1514% (0.42 0.02 0.02) = 0.000% HN SER 82 - HG12 ILE 103 17.60 +/- 0.38 0.005% * 0.0641% (0.18 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.10 A, kept. Peak 3121 (1.18, 1.82, 28.60 ppm): 6 chemical-shift based assignments, quality = 0.581, support = 4.31, residual support = 139.1: O T HG13 ILE 103 - HG12 ILE 103 1.75 +/- 0.00 99.986% * 99.2748% (0.58 10.00 4.31 139.08) = 100.000% kept QG2 THR 94 - HG12 ILE 103 7.90 +/- 0.19 0.012% * 0.1045% (0.61 1.00 0.02 0.02) = 0.000% T HB3 LEU 71 - HG12 ILE 103 13.38 +/- 0.66 0.001% * 0.4220% (0.25 10.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG12 ILE 103 10.92 +/- 0.24 0.002% * 0.0380% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HG12 ILE 103 21.11 +/- 0.49 0.000% * 0.1095% (0.64 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG12 ILE 103 21.81 +/- 0.91 0.000% * 0.0513% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 3122 (0.98, 1.82, 28.60 ppm): 8 chemical-shift based assignments, quality = 0.462, support = 4.75, residual support = 139.1: O T QD1 ILE 103 - HG12 ILE 103 2.15 +/- 0.01 90.421% * 32.5765% (0.39 10.00 4.62 139.08) = 82.434% kept O T QG2 ILE 103 - HG12 ILE 103 3.14 +/- 0.07 9.399% * 66.7776% (0.80 10.00 5.34 139.08) = 17.566% kept QD2 LEU 40 - HG12 ILE 103 6.23 +/- 0.44 0.170% * 0.0633% (0.76 1.00 0.02 0.02) = 0.000% T QD2 LEU 71 - HG12 ILE 103 13.27 +/- 0.45 0.002% * 0.4059% (0.49 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HG12 ILE 103 12.04 +/- 1.32 0.004% * 0.0646% (0.77 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 103 13.03 +/- 0.65 0.002% * 0.0251% (0.30 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG12 ILE 103 13.48 +/- 0.46 0.002% * 0.0207% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 103 16.74 +/- 0.45 0.000% * 0.0663% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 2.70 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 = 5.54, residual support = 31.2: QD1 LEU 98 - HG12 ILE 103 1.86 +/- 0.08 99.999% * 99.7400% (0.72 5.54 31.21) = 100.000% kept QG2 ILE 19 - HG12 ILE 103 12.94 +/- 0.63 0.001% * 0.2600% (0.52 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.735, support = 4.07, residual support = 139.1: O QD1 ILE 103 - HG13 ILE 103 2.15 +/- 0.01 57.753% * 79.5591% (0.84 3.97 139.08) = 84.791% kept O QG2 ILE 103 - HG13 ILE 103 2.27 +/- 0.09 42.245% * 19.5093% (0.18 4.64 139.08) = 15.209% kept QG2 ILE 119 - HG13 ILE 103 12.89 +/- 0.35 0.001% * 0.4633% (0.97 0.02 0.02) = 0.000% QD2 LEU 71 - HG13 ILE 103 13.97 +/- 0.50 0.001% * 0.3486% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 103 16.50 +/- 0.39 0.000% * 0.1197% (0.25 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 3125 (0.70, 1.16, 28.60 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 2.31, residual support = 31.2: QD1 LEU 98 - HG13 ILE 103 2.80 +/- 0.42 99.988% * 99.3792% (0.90 2.31 31.21) = 100.000% kept QG2 ILE 19 - HG13 ILE 103 13.37 +/- 0.58 0.012% * 0.6208% (0.65 0.02 0.02) = 0.000% Distance limit 3.48 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 = 0.56, support = 0.02, residual support = 0.02: HD1 TRP 27 - QD1 ILE 103 10.75 +/- 0.56 43.526% * 17.5479% (0.45 0.02 0.02) = 37.365% kept HE21 GLN 30 - QD1 ILE 103 12.20 +/- 1.04 21.235% * 30.1124% (0.77 0.02 0.02) = 31.281% kept QD PHE 59 - QD1 ILE 103 11.25 +/- 0.64 33.931% * 17.5479% (0.45 0.02 0.02) = 29.128% kept HH2 TRP 49 - QD1 ILE 103 19.34 +/- 0.66 1.308% * 34.7918% (0.89 0.02 0.02) = 2.226% kept Distance limit 3.89 A violated in 20 structures by 5.42 A, eliminated. Peak unassigned. Peak 3127 (7.70, 0.96, 13.94 ppm): 6 chemical-shift based assignments, quality = 0.528, support = 0.108, residual support = 0.02: HE3 TRP 87 - QD1 ILE 103 3.25 +/- 0.70 98.882% * 17.8324% (0.52 0.10 0.02) = 96.460% kept HN TRP 87 - QD1 ILE 103 7.32 +/- 0.57 0.927% * 69.2994% (0.67 0.30 0.02) = 3.513% kept HD21 ASN 69 - QD1 ILE 103 15.70 +/- 1.37 0.054% * 4.3014% (0.63 0.02 0.02) = 0.013% HN ALA 91 - QD1 ILE 103 12.09 +/- 0.47 0.083% * 1.3941% (0.21 0.02 0.02) = 0.006% HN GLN 17 - QD1 ILE 103 17.23 +/- 0.87 0.014% * 5.4318% (0.80 0.02 0.02) = 0.004% HN ALA 61 - QD1 ILE 103 15.27 +/- 0.66 0.040% * 1.7410% (0.26 0.02 0.02) = 0.004% Distance limit 3.56 A violated in 1 structures by 0.13 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 = 5.67, residual support = 139.1: HN ILE 103 - QD1 ILE 103 3.31 +/- 0.33 99.817% * 99.4059% (0.92 5.67 139.08) = 100.000% kept HN GLN 90 - QD1 ILE 103 11.15 +/- 0.42 0.081% * 0.3316% (0.87 0.02 0.02) = 0.000% HN GLY 109 - QD1 ILE 103 11.55 +/- 0.49 0.080% * 0.1844% (0.49 0.02 0.02) = 0.000% HN SER 82 - QD1 ILE 103 13.74 +/- 0.58 0.022% * 0.0780% (0.21 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.03 A, kept. Peak 3129 (4.29, 1.16, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 5.5, residual support = 139.1: O HA ILE 103 - HG13 ILE 103 2.88 +/- 0.24 98.946% * 96.7422% (0.73 5.50 139.08) = 99.998% kept HA LEU 104 - HG13 ILE 103 6.31 +/- 0.20 0.936% * 0.1347% (0.28 0.02 37.67) = 0.001% HA ASP- 44 - HG13 ILE 103 9.88 +/- 0.38 0.067% * 0.4346% (0.90 0.02 0.02) = 0.000% HA ASP- 86 - HG13 ILE 103 11.63 +/- 0.35 0.026% * 0.3519% (0.73 0.02 0.02) = 0.000% HA SER 85 - HG13 ILE 103 13.43 +/- 0.51 0.012% * 0.4048% (0.84 0.02 0.02) = 0.000% HA THR 39 - HG13 ILE 103 13.82 +/- 0.40 0.009% * 0.1347% (0.28 0.02 0.02) = 0.000% HB THR 77 - HG13 ILE 103 16.96 +/- 0.66 0.003% * 0.4048% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HG13 ILE 103 20.60 +/- 0.49 0.001% * 0.1653% (0.34 0.02 0.02) = 0.000% HA GLU- 14 - HG13 ILE 103 24.51 +/- 1.05 0.000% * 0.3135% (0.65 0.02 0.02) = 0.000% HA MET 11 - HG13 ILE 103 29.33 +/- 3.07 0.000% * 0.4473% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HG13 ILE 103 28.55 +/- 2.26 0.000% * 0.3703% (0.76 0.02 0.02) = 0.000% HA1 GLY 51 - HG13 ILE 103 23.59 +/- 0.32 0.000% * 0.0959% (0.20 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3130 (8.62, 1.16, 28.60 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.22, residual support = 139.1: HN ILE 103 - HG13 ILE 103 4.32 +/- 0.07 99.732% * 99.4579% (1.00 6.22 139.08) = 99.999% kept HN GLN 90 - HG13 ILE 103 13.54 +/- 0.52 0.110% * 0.3026% (0.95 0.02 0.02) = 0.000% HN GLY 109 - HG13 ILE 103 12.99 +/- 0.10 0.135% * 0.1683% (0.53 0.02 0.02) = 0.000% HN SER 82 - HG13 ILE 103 17.48 +/- 0.34 0.023% * 0.0712% (0.22 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.48 A, kept. Peak 3131 (8.60, 0.98, 18.17 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.29, residual support = 139.1: HN ILE 103 - QG2 ILE 103 3.38 +/- 0.10 99.888% * 99.2314% (0.69 6.29 139.08) = 100.000% kept HN GLY 109 - QG2 ILE 103 11.35 +/- 0.26 0.072% * 0.4430% (0.97 0.02 0.02) = 0.000% HN GLN 90 - QG2 ILE 103 12.69 +/- 0.64 0.038% * 0.2234% (0.49 0.02 0.02) = 0.000% HE1 HIS 22 - QG2 ILE 103 21.94 +/- 0.63 0.001% * 0.1022% (0.22 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.01 A, kept. Peak 3132 (4.62, 1.86, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.72, residual support = 22.5: HA LYS+ 102 - HB ILE 103 4.20 +/- 0.11 99.965% * 98.7491% (0.38 4.72 22.52) = 100.000% kept HA ALA 20 - HB ILE 103 20.25 +/- 0.59 0.008% * 1.0301% (0.92 0.02 0.02) = 0.000% HA LEU 71 - HB ILE 103 16.60 +/- 0.39 0.027% * 0.2208% (0.20 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.23 A, kept. Peak 3133 (2.98, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.821, support = 4.73, residual support = 17.8: T HB2 PHE 97 - HB2 LEU 104 3.62 +/- 0.35 92.261% * 99.7054% (0.82 10.00 4.73 17.84) = 99.997% kept QE LYS+ 99 - HB2 LEU 104 5.89 +/- 0.71 7.054% * 0.0263% (0.22 1.00 0.02 18.76) = 0.002% QE LYS+ 106 - HB2 LEU 104 8.62 +/- 0.99 0.639% * 0.0945% (0.78 1.00 0.02 0.02) = 0.001% HB3 PHE 60 - HB2 LEU 104 13.64 +/- 0.69 0.040% * 0.0765% (0.63 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 LEU 104 18.40 +/- 0.57 0.006% * 0.0973% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.10 A, kept. Peak 3134 (7.80, 1.04, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 6.52, residual support = 40.8: HN ASP- 105 - HB2 LEU 104 2.68 +/- 0.15 99.998% * 99.8784% (0.82 6.52 40.85) = 100.000% kept HN ALA 88 - HB2 LEU 104 17.02 +/- 0.40 0.002% * 0.1216% (0.33 0.02 0.02) = 0.000% Distance limit 3.75 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 = 7.39, residual support = 219.0: O HN LEU 104 - HB2 LEU 104 2.43 +/- 0.09 99.996% * 99.3471% (0.36 7.39 219.01) = 100.000% kept HN PHE 72 - HB2 LEU 104 13.48 +/- 0.44 0.004% * 0.6529% (0.87 0.02 0.02) = 0.000% Distance limit 3.41 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 = 6.86, residual support = 219.0: O HN LEU 104 - HB3 LEU 104 3.59 +/- 0.04 99.981% * 99.8088% (0.71 6.86 219.01) = 100.000% kept HN PHE 72 - HB3 LEU 104 14.97 +/- 0.48 0.019% * 0.1912% (0.46 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 3137 (9.38, 1.53, 26.82 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 7.42, residual support = 219.0: HN LEU 104 - HG LEU 104 2.87 +/- 0.36 99.989% * 99.8233% (0.92 7.42 219.01) = 100.000% kept HN PHE 72 - HG LEU 104 13.44 +/- 0.61 0.011% * 0.1767% (0.61 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.04 A, kept. Peak 3138 (8.33, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.979, support = 1.5, residual support = 18.7: HN LYS+ 99 - HG LEU 104 3.07 +/- 0.43 93.537% * 96.3289% (0.98 1.50 18.76) = 99.906% kept HE1 HIS 122 - HG LEU 104 7.19 +/- 3.17 6.456% * 1.3074% (1.00 0.02 0.02) = 0.094% HN GLN 30 - HG LEU 104 17.69 +/- 0.70 0.003% * 0.5875% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HG LEU 104 18.71 +/- 0.40 0.002% * 0.4918% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HG LEU 104 22.72 +/- 1.68 0.001% * 1.2844% (0.98 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.02 A, kept. Peak 3140 (9.36, 0.60, 26.08 ppm): 6 chemical-shift based assignments, quality = 0.388, support = 6.76, residual support = 212.2: HN LEU 104 - QD1 LEU 104 3.90 +/- 0.59 85.091% * 77.8230% (0.40 6.86 219.01) = 96.219% kept HN PHE 72 - QD1 LEU 73 5.76 +/- 0.57 12.121% * 21.4412% (0.18 4.23 38.59) = 3.776% kept HN PHE 72 - QD1 LEU 63 7.98 +/- 0.50 1.565% * 0.1014% (0.18 0.02 18.92) = 0.002% HN PHE 72 - QD1 LEU 104 11.59 +/- 0.57 0.149% * 0.5507% (0.96 0.02 0.02) = 0.001% HN LEU 104 - QD1 LEU 63 8.83 +/- 0.47 0.837% * 0.0418% (0.07 0.02 0.02) = 0.001% HN LEU 104 - QD1 LEU 73 10.70 +/- 0.47 0.237% * 0.0418% (0.07 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.19 A, kept. Peak 3141 (1.75, 0.60, 26.08 ppm): 12 chemical-shift based assignments, quality = 0.397, support = 3.3, residual support = 18.8: T HB2 LYS+ 99 - QD1 LEU 104 2.16 +/- 0.21 99.277% * 97.1108% (0.40 10.00 3.30 18.76) = 100.000% kept HB VAL 43 - QD1 LEU 73 5.32 +/- 0.64 0.640% * 0.0229% (0.09 1.00 0.02 8.33) = 0.000% T HB VAL 43 - QD1 LEU 104 10.64 +/- 0.76 0.012% * 1.2428% (0.51 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QD1 LEU 63 10.21 +/- 0.90 0.013% * 0.1789% (0.07 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QD1 LEU 73 10.90 +/- 0.51 0.008% * 0.1789% (0.07 10.00 0.02 0.02) = 0.000% HB VAL 43 - QD1 LEU 63 8.20 +/- 0.34 0.039% * 0.0229% (0.09 1.00 0.02 0.02) = 0.000% T HB ILE 89 - QD1 LEU 104 16.59 +/- 0.74 0.001% * 1.0590% (0.43 10.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 73 10.97 +/- 0.63 0.007% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 63 13.16 +/- 0.31 0.002% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 73 13.82 +/- 0.47 0.002% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 104 21.50 +/- 0.74 0.000% * 0.1059% (0.43 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 63 17.61 +/- 0.46 0.000% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 3142 (1.76, 0.73, 22.45 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 2.0, residual support = 18.8: HB2 LYS+ 99 - QD2 LEU 104 2.52 +/- 0.37 94.811% * 87.1245% (0.90 1.00 2.00 18.76) = 99.992% kept T HB VAL 43 - QD2 LEU 104 10.51 +/- 0.61 0.020% * 9.3754% (0.97 10.00 0.02 0.02) = 0.002% T HB VAL 43 - QG1 VAL 41 7.02 +/- 0.88 0.353% * 0.5036% (0.05 10.00 0.02 1.11) = 0.002% HB3 GLN 17 - QG2 VAL 18 5.16 +/- 0.70 4.406% * 0.0372% (0.04 1.00 0.02 51.09) = 0.002% T HB VAL 43 - QG2 VAL 18 9.30 +/- 0.62 0.049% * 1.4406% (0.15 10.00 0.02 0.02) = 0.001% HB2 LYS+ 99 - QG1 VAL 41 6.86 +/- 0.73 0.333% * 0.0468% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG2 VAL 18 14.43 +/- 0.70 0.004% * 0.1339% (0.14 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 104 20.99 +/- 0.55 0.000% * 0.8968% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 VAL 18 15.95 +/- 0.65 0.002% * 0.1378% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 11.85 +/- 1.49 0.019% * 0.0130% (0.01 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 18.62 +/- 0.54 0.001% * 0.2422% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 41 17.41 +/- 0.73 0.001% * 0.0482% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.07 A, kept. Peak 3144 (1.87, 2.23, 47.73 ppm): 13 chemical-shift based assignments, quality = 0.723, support = 3.11, residual support = 40.8: O T HB3 ASP- 105 - HB2 ASP- 105 1.75 +/- 0.00 99.830% * 98.4679% (0.72 10.00 3.11 40.76) = 100.000% kept QB LYS+ 106 - HB2 ASP- 105 5.13 +/- 0.21 0.162% * 0.1263% (0.93 1.00 0.02 19.74) = 0.000% HB ILE 103 - HB2 ASP- 105 8.74 +/- 0.23 0.007% * 0.0885% (0.65 1.00 0.02 4.74) = 0.000% T HB2 MET 92 - HB2 ASP- 105 16.32 +/- 0.60 0.000% * 0.4836% (0.36 10.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 ASP- 105 13.65 +/- 0.64 0.000% * 0.1118% (0.82 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 105 17.89 +/- 2.14 0.000% * 0.0834% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 105 17.90 +/- 0.63 0.000% * 0.0936% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 105 18.88 +/- 0.78 0.000% * 0.1189% (0.87 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 ASP- 105 19.32 +/- 0.46 0.000% * 0.1118% (0.82 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 105 18.74 +/- 0.48 0.000% * 0.0678% (0.50 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 105 20.98 +/- 0.51 0.000% * 0.1243% (0.91 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ASP- 105 16.70 +/- 0.82 0.000% * 0.0287% (0.21 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 105 20.87 +/- 1.03 0.000% * 0.0936% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.44 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 = 1.58, residual support = 4.92: T QG2 THR 118 - HB2 ASP- 105 2.87 +/- 0.44 100.000% *100.0000% (0.54 10.00 1.58 4.92) = 100.000% kept Distance limit 3.19 A violated in 0 structures by 0.04 A, kept. Peak 3146 (0.25, 1.86, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 1.58, residual support = 4.92: T QG2 THR 118 - HB3 ASP- 105 3.14 +/- 0.43 100.000% *100.0000% (0.57 10.00 1.58 4.92) = 100.000% kept Distance limit 3.40 A violated in 0 structures by 0.04 A, kept. Peak 3147 (2.98, 2.23, 47.73 ppm): 5 chemical-shift based assignments, quality = 0.889, support = 4.49, residual support = 52.5: HB2 PHE 97 - HB2 ASP- 105 3.96 +/- 0.24 84.290% * 57.5923% (0.89 4.62 56.83) = 88.364% kept QE LYS+ 106 - HB2 ASP- 105 6.00 +/- 1.10 15.254% * 41.9068% (0.85 3.54 19.74) = 11.636% kept QE LYS+ 99 - HB2 ASP- 105 10.09 +/- 0.79 0.348% * 0.0658% (0.24 0.02 0.02) = 0.000% HB3 PHE 60 - HB2 ASP- 105 12.25 +/- 0.77 0.102% * 0.1916% (0.69 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 ASP- 105 19.47 +/- 0.50 0.006% * 0.2435% (0.87 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.09 A, kept. Peak 3148 (3.00, 1.86, 47.73 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.78, residual support = 56.8: T HB2 PHE 97 - HB3 ASP- 105 3.02 +/- 0.32 97.907% * 99.2357% (0.87 10.00 3.78 56.83) = 99.991% kept T QE LYS+ 106 - HB3 ASP- 105 6.87 +/- 1.01 1.724% * 0.4703% (0.41 10.00 0.02 19.74) = 0.008% QE LYS+ 99 - HB3 ASP- 105 8.68 +/- 0.78 0.254% * 0.0831% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 102 - HB3 ASP- 105 10.72 +/- 0.81 0.083% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HB3 ASP- 105 12.05 +/- 0.93 0.027% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 ASP- 105 19.00 +/- 0.59 0.002% * 0.1026% (0.90 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 ASP- 105 18.05 +/- 0.84 0.003% * 0.0513% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.84 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 = 40.8: O T HA ASP- 105 - HB3 ASP- 105 3.01 +/- 0.04 99.999% * 99.8608% (0.87 10.00 3.00 40.76) = 100.000% kept HA LEU 80 - HB3 ASP- 105 22.42 +/- 0.68 0.001% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% HB THR 23 - HB3 ASP- 105 25.60 +/- 0.59 0.000% * 0.0698% (0.61 1.00 0.02 0.02) = 0.000% HA THR 23 - HB3 ASP- 105 24.14 +/- 0.58 0.000% * 0.0178% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 3150 (7.80, 1.86, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 4.45, residual support = 40.8: O HN ASP- 105 - HB3 ASP- 105 2.88 +/- 0.20 99.996% * 99.8221% (0.95 4.45 40.76) = 100.000% kept HN ALA 88 - HB3 ASP- 105 16.27 +/- 0.55 0.004% * 0.1779% (0.38 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 3151 (8.99, 1.86, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 3.6, residual support = 19.7: HN LYS+ 106 - HB3 ASP- 105 3.73 +/- 0.32 99.697% * 99.5135% (0.18 3.60 19.74) = 99.999% kept HN VAL 41 - HB3 ASP- 105 10.03 +/- 0.43 0.303% * 0.4865% (0.15 0.02 0.02) = 0.001% Distance limit 3.77 A violated in 0 structures by 0.09 A, kept. Peak 3152 (7.13, 2.23, 47.73 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 3.38, residual support = 56.8: QD PHE 97 - HB2 ASP- 105 3.40 +/- 0.62 99.937% * 99.3056% (0.87 3.38 56.83) = 100.000% kept HZ3 TRP 87 - HB2 ASP- 105 12.50 +/- 0.57 0.062% * 0.5526% (0.82 0.02 0.02) = 0.000% HE3 TRP 49 - HB2 ASP- 105 24.29 +/- 0.62 0.001% * 0.1418% (0.21 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.01 A, kept. Peak 3153 (7.80, 2.23, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.895, support = 4.68, residual support = 40.8: O HN ASP- 105 - HB2 ASP- 105 3.78 +/- 0.10 99.981% * 99.8308% (0.89 4.68 40.76) = 100.000% kept HN ALA 88 - HB2 ASP- 105 15.82 +/- 0.53 0.019% * 0.1692% (0.36 0.02 0.02) = 0.000% Distance limit 3.98 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 = 3.73, residual support = 19.7: HN LYS+ 106 - HB2 ASP- 105 2.54 +/- 0.17 99.986% * 99.5293% (0.17 3.73 19.74) = 100.000% kept HN VAL 41 - HB2 ASP- 105 11.36 +/- 0.37 0.014% * 0.4707% (0.15 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 3155 (5.30, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 1.1, residual support = 2.2: T HA MET 96 - HA LYS+ 106 2.82 +/- 0.32 99.975% * 99.9212% (0.87 10.00 1.10 2.20) = 100.000% kept HA PHE 72 - HA LYS+ 106 11.53 +/- 0.32 0.025% * 0.0788% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 3156 (7.15, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 4.05, residual support = 11.0: QD PHE 97 - HA LYS+ 106 3.35 +/- 0.61 99.758% * 99.5878% (0.45 4.05 11.01) = 99.999% kept HZ3 TRP 87 - HA LYS+ 106 9.70 +/- 0.58 0.242% * 0.4122% (0.38 0.02 0.02) = 0.001% Distance limit 3.74 A violated in 0 structures by 0.05 A, kept. Peak 3157 (8.40, 5.63, 56.31 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 3.09, residual support = 11.0: HN PHE 97 - HA LYS+ 106 3.17 +/- 0.22 99.776% * 99.1604% (0.90 3.09 11.01) = 99.999% kept HN LEU 115 - HA LYS+ 106 9.05 +/- 0.21 0.197% * 0.6409% (0.90 0.02 0.02) = 0.001% HN ASP- 113 - HA LYS+ 106 12.65 +/- 0.16 0.027% * 0.1987% (0.28 0.02 0.02) = 0.000% Distance limit 3.61 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 = 5.19, residual support = 134.2: O HN LYS+ 106 - HA LYS+ 106 2.88 +/- 0.02 100.000% *100.0000% (0.61 5.19 134.23) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 3159 (9.57, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.27, residual support = 25.2: O HN VAL 107 - HA LYS+ 106 2.19 +/- 0.01 100.000% * 99.5295% (0.99 4.27 25.17) = 100.000% kept HN GLY 51 - HA LYS+ 106 18.86 +/- 0.36 0.000% * 0.4705% (1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 3160 (8.99, 1.87, 37.27 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 5.4, residual support = 134.2: O HN LYS+ 106 - QB LYS+ 106 3.32 +/- 0.03 99.883% * 99.6749% (0.18 5.40 134.23) = 100.000% kept HN VAL 41 - QB LYS+ 106 10.28 +/- 0.34 0.117% * 0.3251% (0.15 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 3161 (9.57, 1.87, 37.27 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.87, residual support = 25.2: HN VAL 107 - QB LYS+ 106 3.32 +/- 0.04 99.994% * 99.5871% (0.99 4.87 25.17) = 100.000% kept HN GLY 51 - QB LYS+ 106 16.97 +/- 0.37 0.006% * 0.4129% (1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 3162 (1.39, 1.87, 37.27 ppm): 13 chemical-shift based assignments, quality = 0.607, support = 5.94, residual support = 134.2: O T HG3 LYS+ 106 - QB LYS+ 106 2.42 +/- 0.05 99.736% * 94.0497% (0.61 10.00 5.94 134.23) = 99.998% kept T QB LEU 98 - QB LYS+ 106 7.32 +/- 0.20 0.131% * 1.1260% (0.73 10.00 0.02 0.02) = 0.002% T HG3 LYS+ 102 - QB LYS+ 106 11.65 +/- 0.95 0.011% * 1.2416% (0.80 10.00 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 106 9.29 +/- 0.32 0.032% * 0.1391% (0.90 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 106 9.09 +/- 1.02 0.043% * 0.0637% (0.41 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 106 12.21 +/- 1.26 0.007% * 0.1295% (0.84 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 106 17.99 +/- 0.73 0.001% * 1.4668% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 106 18.05 +/- 0.70 0.001% * 1.3906% (0.90 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 106 9.39 +/- 0.46 0.030% * 0.0210% (0.14 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 106 13.93 +/- 0.24 0.003% * 0.1126% (0.73 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 106 14.13 +/- 0.39 0.003% * 0.0695% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 106 14.03 +/- 0.65 0.003% * 0.0431% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 106 22.18 +/- 1.79 0.000% * 0.1467% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.14 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 = 0.995, support = 0.562, residual support = 0.556: QG2 VAL 108 - QB LYS+ 106 3.06 +/- 0.16 99.262% * 63.2535% (1.00 0.56 0.56) = 99.690% kept HB2 LEU 104 - QB LYS+ 106 7.28 +/- 0.12 0.562% * 34.2615% (0.98 0.31 0.02) = 0.306% QD1 ILE 119 - QB LYS+ 106 9.07 +/- 0.68 0.165% * 1.7181% (0.76 0.02 0.02) = 0.004% HG3 LYS+ 112 - QB LYS+ 106 14.10 +/- 0.58 0.011% * 0.7669% (0.34 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3164 (1.16, 1.87, 37.27 ppm): 6 chemical-shift based assignments, quality = 0.768, support = 4.09, residual support = 23.5: QG2 VAL 107 - QB LYS+ 106 5.58 +/- 0.04 4.773% * 98.6411% (0.76 4.39 25.17) = 93.262% kept HG13 ILE 103 - QB LYS+ 106 3.86 +/- 0.08 43.459% * 0.5874% (1.00 0.02 0.02) = 5.057% kept QG2 THR 94 - QB LYS+ 106 3.76 +/- 0.34 51.633% * 0.1637% (0.28 0.02 0.02) = 1.674% kept HG2 LYS+ 121 - QB LYS+ 106 10.64 +/- 0.43 0.103% * 0.3097% (0.53 0.02 0.02) = 0.006% HB3 LYS+ 112 - QB LYS+ 106 14.04 +/- 0.33 0.019% * 0.1817% (0.31 0.02 0.02) = 0.001% QB ALA 20 - QB LYS+ 106 14.96 +/- 0.52 0.013% * 0.1165% (0.20 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.01 A, kept. Peak 3165 (7.32, 1.55, 25.23 ppm): 18 chemical-shift based assignments, quality = 0.133, support = 5.05, residual support = 100.3: HN LYS+ 81 - QG LYS+ 81 2.09 +/- 0.26 99.951% * 82.4430% (0.13 5.05 100.26) = 99.999% kept HE3 TRP 27 - HG2 LYS+ 33 9.46 +/- 0.36 0.016% * 2.4057% (0.98 0.02 0.02) = 0.000% HN THR 23 - QG LYS+ 81 9.46 +/- 0.54 0.014% * 0.6182% (0.25 0.02 0.02) = 0.000% QE PHE 95 - HG2 LYS+ 106 10.76 +/- 0.46 0.007% * 0.8427% (0.34 0.02 0.02) = 0.000% HE3 TRP 27 - QG LYS+ 81 11.83 +/- 0.63 0.004% * 1.1518% (0.47 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 33 13.52 +/- 0.56 0.002% * 1.2913% (0.53 0.02 0.02) = 0.000% QE PHE 95 - QG LYS+ 81 13.83 +/- 0.55 0.002% * 0.6653% (0.27 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 16.19 +/- 0.88 0.001% * 1.4590% (0.59 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 15.68 +/- 0.74 0.001% * 1.4080% (0.57 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 18.09 +/- 0.93 0.000% * 1.1116% (0.45 0.02 0.02) = 0.000% QE PHE 95 - HG2 LYS+ 33 17.65 +/- 1.06 0.000% * 1.3895% (0.57 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 33 15.77 +/- 1.46 0.001% * 0.4857% (0.20 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 25.18 +/- 1.26 0.000% * 2.3217% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 20.53 +/- 0.76 0.000% * 0.6824% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 19.82 +/- 0.84 0.000% * 0.4139% (0.17 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 106 21.85 +/- 0.94 0.000% * 0.7831% (0.32 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 106 18.53 +/- 0.33 0.000% * 0.2946% (0.12 0.02 0.02) = 0.000% HN LEU 67 - QG LYS+ 81 23.85 +/- 0.33 0.000% * 0.2325% (0.09 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 3166 (8.00, 1.55, 25.23 ppm): 9 chemical-shift based assignments, quality = 0.271, support = 0.698, residual support = 1.4: HN GLU- 79 - QG LYS+ 81 3.78 +/- 0.18 99.537% * 80.1913% (0.27 0.70 1.40) = 99.989% kept HN VAL 70 - HG2 LYS+ 33 11.87 +/- 1.51 0.138% * 4.1254% (0.49 0.02 0.02) = 0.007% HN THR 94 - HG2 LYS+ 106 10.95 +/- 0.42 0.177% * 1.0172% (0.12 0.02 0.02) = 0.002% HN THR 94 - QG LYS+ 81 11.65 +/- 0.52 0.126% * 0.8031% (0.09 0.02 0.02) = 0.001% HN GLU- 79 - HG2 LYS+ 33 20.14 +/- 0.61 0.005% * 4.7984% (0.57 0.02 0.02) = 0.000% HN VAL 70 - HG2 LYS+ 106 18.71 +/- 0.38 0.007% * 2.5020% (0.30 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 106 20.02 +/- 0.81 0.005% * 2.9101% (0.34 0.02 0.02) = 0.000% HN THR 94 - HG2 LYS+ 33 20.42 +/- 0.99 0.004% * 1.6773% (0.20 0.02 0.02) = 0.000% HN VAL 70 - QG LYS+ 81 24.10 +/- 0.32 0.002% * 1.9752% (0.23 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.03 A, kept. Peak 3167 (5.66, 1.37, 25.37 ppm): 4 chemical-shift based assignments, quality = 0.175, support = 5.66, residual support = 134.2: O HA LYS+ 106 - HG3 LYS+ 106 3.40 +/- 0.07 99.959% * 99.5647% (0.18 5.66 134.23) = 100.000% kept HA LYS+ 106 - HG3 LYS+ 102 13.41 +/- 1.03 0.034% * 0.0641% (0.03 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 65 18.26 +/- 0.73 0.004% * 0.1476% (0.07 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 33 19.64 +/- 0.77 0.003% * 0.2235% (0.11 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 3168 (3.19, 2.40, 36.05 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 4.31, residual support = 45.5: T HB2 PHE 95 - HB VAL 107 1.94 +/- 0.16 100.000% *100.0000% (0.69 10.00 4.31 45.53) = 100.000% kept Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 3169 (1.15, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.72, support = 3.2, residual support = 55.0: O T QG2 VAL 107 - HB VAL 107 2.11 +/- 0.02 99.874% * 99.7352% (0.72 10.00 3.20 55.02) = 100.000% kept HG13 ILE 119 - HB VAL 107 6.76 +/- 0.59 0.107% * 0.0199% (0.14 1.00 0.02 0.23) = 0.000% HG13 ILE 103 - HB VAL 107 9.58 +/- 0.24 0.012% * 0.0651% (0.47 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB VAL 107 10.87 +/- 0.27 0.005% * 0.0971% (0.70 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 107 15.49 +/- 0.55 0.001% * 0.0651% (0.47 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 18.45 +/- 0.70 0.000% * 0.0176% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 3171 (1.10, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.712, support = 3.31, residual support = 55.0: O T QG1 VAL 107 - HB VAL 107 2.13 +/- 0.01 99.882% * 99.5954% (0.71 10.00 3.31 55.02) = 100.000% kept HG13 ILE 119 - HB VAL 107 6.76 +/- 0.59 0.111% * 0.0226% (0.16 1.00 0.02 0.23) = 0.000% HD3 LYS+ 112 - HB VAL 107 10.76 +/- 0.81 0.007% * 0.0849% (0.61 1.00 0.02 0.02) = 0.000% T QG2 VAL 24 - HB VAL 107 17.53 +/- 0.42 0.000% * 0.1779% (0.13 10.00 0.02 0.02) = 0.000% QG1 VAL 24 - HB VAL 107 18.60 +/- 0.84 0.000% * 0.0938% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 18.45 +/- 0.70 0.000% * 0.0253% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 3172 (0.59, 2.40, 36.05 ppm): 7 chemical-shift based assignments, quality = 0.669, support = 0.0198, residual support = 2.52: QD1 LEU 63 - HB VAL 107 5.21 +/- 0.36 45.675% * 18.9779% (0.71 0.02 0.02) = 49.649% kept QD2 LEU 115 - HB VAL 107 5.25 +/- 0.26 43.717% * 17.8728% (0.67 0.02 5.60) = 44.754% kept QD2 LEU 63 - HB VAL 107 6.88 +/- 0.66 9.597% * 8.6803% (0.33 0.02 0.02) = 4.772% kept QD1 LEU 104 - HB VAL 107 10.57 +/- 0.46 0.651% * 13.2994% (0.50 0.02 0.02) = 0.496% QD1 LEU 73 - HB VAL 107 12.66 +/- 0.51 0.222% * 18.9779% (0.71 0.02 0.02) = 0.241% QD2 LEU 80 - HB VAL 107 15.36 +/- 0.70 0.069% * 17.3638% (0.65 0.02 0.02) = 0.069% QG1 VAL 83 - HB VAL 107 15.34 +/- 0.41 0.068% * 4.8278% (0.18 0.02 0.02) = 0.019% Distance limit 3.85 A violated in 15 structures by 0.69 A, eliminated. Peak unassigned. Peak 3173 (7.03, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 3.85, residual support = 45.5: QD PHE 95 - HB VAL 107 2.20 +/- 0.42 99.997% * 99.8339% (0.63 3.85 45.53) = 100.000% kept HN ALA 47 - HB VAL 107 13.63 +/- 0.29 0.003% * 0.1661% (0.20 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 3174 (7.15, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 0.02, residual support = 2.43: QD PHE 97 - HB VAL 107 4.82 +/- 0.31 99.763% * 54.4328% (0.33 0.02 2.44) = 99.802% kept HZ3 TRP 87 - HB VAL 107 13.40 +/- 0.55 0.237% * 45.5672% (0.27 0.02 0.02) = 0.198% Distance limit 3.68 A violated in 20 structures by 1.15 A, eliminated. Peak unassigned. Peak 3175 (9.57, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.72, support = 3.33, residual support = 55.0: O HN VAL 107 - HB VAL 107 2.32 +/- 0.04 99.999% * 99.3983% (0.72 3.33 55.02) = 100.000% kept HN GLY 51 - HB VAL 107 16.08 +/- 0.41 0.001% * 0.6017% (0.73 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 3176 (9.86, 2.40, 36.05 ppm): 1 chemical-shift based assignment, quality = 0.47, support = 3.24, residual support = 45.5: HN PHE 95 - HB VAL 107 3.80 +/- 0.25 100.000% *100.0000% (0.47 3.24 45.53) = 100.000% kept Distance limit 4.04 A violated in 0 structures by 0.01 A, kept. Peak 3177 (1.15, 1.09, 22.46 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 3.52, residual support = 55.0: O QG2 VAL 107 - QG1 VAL 107 2.06 +/- 0.04 99.575% * 96.2173% (0.99 1.00 3.52 55.02) = 99.996% kept T HG13 ILE 119 - QG1 VAL 107 5.44 +/- 0.42 0.329% * 1.0928% (0.20 10.00 0.02 0.23) = 0.004% HG2 LYS+ 121 - QG1 VAL 107 7.65 +/- 0.28 0.039% * 0.5329% (0.97 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QG1 VAL 107 8.44 +/- 0.22 0.021% * 0.3572% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 VAL 24 8.21 +/- 0.38 0.026% * 0.0230% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 20 - QG2 VAL 24 10.45 +/- 0.11 0.006% * 0.0849% (0.15 1.00 0.02 0.02) = 0.000% T HB3 LEU 31 - QG1 VAL 107 16.64 +/- 0.58 0.000% * 0.9671% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 20 - QG1 VAL 107 14.45 +/- 0.47 0.001% * 0.3572% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QG2 VAL 24 13.69 +/- 0.48 0.001% * 0.0849% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 VAL 24 15.56 +/- 0.37 0.001% * 0.1301% (0.24 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 VAL 24 23.15 +/- 0.71 0.000% * 0.1266% (0.23 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QG2 VAL 24 20.13 +/- 0.54 0.000% * 0.0260% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 3178 (2.39, 1.09, 22.46 ppm): 14 chemical-shift based assignments, quality = 0.647, support = 3.31, residual support = 55.0: O T HB VAL 107 - QG1 VAL 107 2.13 +/- 0.01 99.537% * 99.1597% (0.65 10.00 3.31 55.02) = 100.000% kept HB2 GLN 116 - QG1 VAL 107 6.06 +/- 0.13 0.188% * 0.0268% (0.18 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QG2 VAL 24 6.82 +/- 0.91 0.137% * 0.0304% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QG1 VAL 107 6.98 +/- 0.64 0.095% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% QG GLN 32 - QG2 VAL 24 8.85 +/- 1.26 0.030% * 0.0363% (0.24 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QG1 VAL 107 11.32 +/- 0.27 0.004% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% T HB VAL 107 - QG2 VAL 24 17.53 +/- 0.42 0.000% * 0.2357% (0.15 10.00 0.02 0.02) = 0.000% HB3 PHE 45 - QG2 VAL 24 10.42 +/- 0.36 0.007% * 0.0091% (0.06 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QG1 VAL 107 17.72 +/- 0.53 0.000% * 0.1280% (0.84 1.00 0.02 0.02) = 0.000% QG GLN 32 - QG1 VAL 107 19.12 +/- 0.71 0.000% * 0.1529% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG1 VAL 107 15.43 +/- 0.41 0.001% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% T QE LYS+ 112 - QG2 VAL 24 20.65 +/- 0.70 0.000% * 0.0908% (0.06 10.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG2 VAL 24 17.46 +/- 0.40 0.000% * 0.0091% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - QG2 VAL 24 24.52 +/- 0.44 0.000% * 0.0064% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 3179 (2.39, 1.15, 21.16 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.2, residual support = 55.0: O T HB VAL 107 - QG2 VAL 107 2.11 +/- 0.02 99.494% * 99.2330% (0.65 10.00 3.20 55.02) = 99.999% kept T QE LYS+ 112 - QG2 VAL 107 5.84 +/- 0.64 0.338% * 0.3825% (0.25 10.00 0.02 0.02) = 0.001% HB2 GLN 116 - QG2 VAL 107 6.21 +/- 0.12 0.156% * 0.0269% (0.18 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QG2 VAL 107 9.62 +/- 0.27 0.011% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QG2 VAL 107 16.37 +/- 0.53 0.000% * 0.1281% (0.84 1.00 0.02 0.02) = 0.000% QG GLN 32 - QG2 VAL 107 19.53 +/- 0.71 0.000% * 0.1531% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG2 VAL 107 17.32 +/- 0.42 0.000% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 3180 (2.01, 1.15, 21.16 ppm): 12 chemical-shift based assignments, quality = 0.651, support = 0.982, residual support = 4.33: T QB GLU- 114 - QG2 VAL 107 3.22 +/- 0.39 85.473% * 90.2693% (0.65 10.00 0.99 4.38) = 98.862% kept HB2 LYS+ 111 - QG2 VAL 107 4.59 +/- 0.21 11.410% * 7.6500% (0.99 1.00 0.55 0.02) = 1.118% kept T HB ILE 119 - QG2 VAL 107 5.77 +/- 0.26 3.073% * 0.4951% (0.18 10.00 0.02 0.23) = 0.019% HB2 GLN 17 - QG2 VAL 107 15.92 +/- 0.66 0.007% * 0.2827% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 19 - QG2 VAL 107 14.94 +/- 0.35 0.010% * 0.1601% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG2 VAL 107 17.24 +/- 0.71 0.004% * 0.2827% (1.00 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 107 17.01 +/- 0.43 0.005% * 0.2264% (0.80 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG2 VAL 107 16.55 +/- 0.98 0.006% * 0.1376% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 107 17.83 +/- 0.64 0.003% * 0.1162% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 107 16.64 +/- 0.46 0.005% * 0.0495% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 VAL 107 22.23 +/- 0.38 0.001% * 0.2674% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 107 18.31 +/- 0.19 0.003% * 0.0629% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 1 structures by 0.36 A, kept. Peak 3181 (0.59, 1.09, 22.46 ppm): 14 chemical-shift based assignments, quality = 0.14, support = 0.774, residual support = 2.98: T QG1 VAL 83 - QG2 VAL 24 2.04 +/- 0.27 86.191% * 9.4731% (0.06 10.00 0.42 0.78) = 75.480% kept QD2 LEU 80 - QG2 VAL 24 3.45 +/- 0.64 11.302% * 17.0514% (0.21 1.00 2.13 11.52) = 17.815% kept QD2 LEU 115 - QG1 VAL 107 4.13 +/- 0.28 1.596% * 41.9263% (0.92 1.00 1.21 5.60) = 6.185% kept T QD1 LEU 63 - QG1 VAL 107 4.79 +/- 0.35 0.644% * 7.3765% (0.98 10.00 0.02 0.02) = 0.439% T QD2 LEU 63 - QG1 VAL 107 5.77 +/- 0.59 0.195% * 3.3739% (0.45 10.00 0.02 0.02) = 0.061% T QD1 LEU 104 - QG1 VAL 107 8.47 +/- 0.28 0.020% * 5.1693% (0.69 10.00 0.02 0.02) = 0.010% T QD1 LEU 73 - QG2 VAL 24 7.41 +/- 0.43 0.045% * 1.7531% (0.23 10.00 0.02 0.02) = 0.007% T QD1 LEU 73 - QG1 VAL 107 11.83 +/- 0.45 0.003% * 7.3765% (0.98 10.00 0.02 0.02) = 0.002% T QG1 VAL 83 - QG1 VAL 107 14.23 +/- 0.33 0.001% * 1.8765% (0.25 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QG2 VAL 24 14.84 +/- 0.45 0.001% * 1.7531% (0.23 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QG2 VAL 24 15.87 +/- 0.65 0.000% * 1.2285% (0.16 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - QG1 VAL 107 14.41 +/- 0.57 0.001% * 0.6749% (0.90 1.00 0.02 0.02) = 0.000% T QD2 LEU 63 - QG2 VAL 24 16.28 +/- 0.67 0.000% * 0.8018% (0.11 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 24 17.85 +/- 0.42 0.000% * 0.1651% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.78 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 = 0.375, support = 1.08, residual support = 5.6: QD1 LEU 115 - QG2 VAL 107 3.66 +/- 0.49 99.682% * 97.2924% (0.38 1.08 5.60) = 99.991% kept QG1 VAL 75 - QG2 VAL 107 10.21 +/- 0.90 0.318% * 2.7076% (0.57 0.02 0.02) = 0.009% Distance limit 3.52 A violated in 0 structures by 0.25 A, kept. Peak 3183 (0.70, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.863, support = 0.02, residual support = 0.02: QD1 LEU 98 - QG2 VAL 107 9.78 +/- 0.64 82.403% * 58.0948% (0.90 0.02 0.02) = 86.652% kept QG2 ILE 19 - QG2 VAL 107 12.78 +/- 0.36 17.597% * 41.9052% (0.65 0.02 0.02) = 13.348% kept Distance limit 3.21 A violated in 20 structures by 6.25 A, eliminated. Peak unassigned. Peak 3184 (4.50, 1.15, 21.16 ppm): 5 chemical-shift based assignments, quality = 0.448, support = 3.62, residual support = 55.0: O T HA VAL 107 - QG2 VAL 107 2.60 +/- 0.07 98.095% * 99.4123% (0.45 10.00 3.62 55.02) = 99.998% kept HA LYS+ 111 - QG2 VAL 107 5.06 +/- 0.11 1.839% * 0.0756% (0.34 1.00 0.02 0.02) = 0.001% HA PRO 52 - QG2 VAL 107 9.41 +/- 0.38 0.045% * 0.1923% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG2 VAL 107 11.09 +/- 0.69 0.019% * 0.1345% (0.61 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG2 VAL 107 16.29 +/- 0.26 0.002% * 0.1852% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 3185 (2.07, 1.09, 22.46 ppm): 20 chemical-shift based assignments, quality = 0.253, support = 0.0197, residual support = 0.565: T HB ILE 119 - QG1 VAL 107 4.69 +/- 0.26 78.075% * 28.3613% (0.25 10.00 0.02 0.23) = 94.933% kept HB VAL 108 - QG1 VAL 107 6.10 +/- 0.18 16.779% * 5.0993% (0.45 1.00 0.02 9.35) = 3.668% kept HB2 PRO 93 - QG1 VAL 107 8.85 +/- 0.58 1.954% * 9.5003% (0.84 1.00 0.02 0.02) = 0.796% HG2 PRO 58 - QG1 VAL 107 9.26 +/- 0.49 1.369% * 7.3579% (0.65 1.00 0.02 0.02) = 0.432% HG3 PRO 52 - QG1 VAL 107 12.34 +/- 0.64 0.244% * 7.3579% (0.65 1.00 0.02 0.02) = 0.077% HB2 ARG+ 54 - QG1 VAL 107 13.60 +/- 0.29 0.134% * 5.9841% (0.53 1.00 0.02 0.02) = 0.034% HB2 GLN 30 - QG2 VAL 24 9.54 +/- 0.26 1.135% * 0.6740% (0.06 1.00 0.02 0.02) = 0.033% HB2 GLN 30 - QG1 VAL 107 16.56 +/- 0.46 0.042% * 2.8361% (0.25 1.00 0.02 0.02) = 0.005% HB2 PRO 93 - QG2 VAL 24 16.06 +/- 0.55 0.051% * 2.2578% (0.20 1.00 0.02 0.02) = 0.005% HB3 GLU- 100 - QG1 VAL 107 16.48 +/- 0.24 0.043% * 2.2509% (0.20 1.00 0.02 0.02) = 0.004% HB2 GLU- 14 - QG1 VAL 107 21.75 +/- 1.10 0.008% * 8.2592% (0.73 1.00 0.02 0.02) = 0.003% HB VAL 108 - QG2 VAL 24 15.99 +/- 0.98 0.055% * 1.2119% (0.11 1.00 0.02 0.02) = 0.003% HB2 GLU- 14 - QG2 VAL 24 17.98 +/- 1.07 0.027% * 1.9628% (0.17 1.00 0.02 0.02) = 0.002% HG3 PRO 52 - QG2 VAL 24 18.89 +/- 0.85 0.020% * 1.7486% (0.15 1.00 0.02 0.02) = 0.001% HG2 MET 11 - QG1 VAL 107 27.35 +/- 2.05 0.002% * 8.6923% (0.76 1.00 0.02 0.02) = 0.001% HG2 MET 11 - QG2 VAL 24 23.39 +/- 2.87 0.008% * 2.0658% (0.18 1.00 0.02 0.02) = 0.001% HB3 GLU- 100 - QG2 VAL 24 17.49 +/- 0.53 0.030% * 0.5349% (0.05 1.00 0.02 0.02) = 0.001% HG2 PRO 58 - QG2 VAL 24 22.09 +/- 0.54 0.008% * 1.7486% (0.15 1.00 0.02 0.02) = 0.001% HB2 ARG+ 54 - QG2 VAL 24 22.03 +/- 1.00 0.008% * 1.4221% (0.13 1.00 0.02 0.02) = 0.000% HB ILE 119 - QG2 VAL 24 21.87 +/- 0.50 0.008% * 0.6740% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 20 structures by 1.32 A, eliminated. Peak unassigned. Peak 3186 (4.14, 1.09, 22.46 ppm): 16 chemical-shift based assignments, quality = 0.897, support = 1.33, residual support = 5.57: HA LEU 115 - QG1 VAL 107 1.80 +/- 0.07 98.164% * 39.6012% (0.90 1.32 5.60) = 97.719% kept HA GLU- 114 - QG1 VAL 107 3.69 +/- 0.28 1.598% * 56.7655% (0.92 1.84 4.38) = 2.281% kept HA ASN 28 - QG2 VAL 24 5.11 +/- 0.16 0.194% * 0.1380% (0.21 0.02 13.16) = 0.001% HA THR 26 - QG2 VAL 24 6.61 +/- 0.12 0.041% * 0.0965% (0.14 0.02 2.64) = 0.000% HA1 GLY 101 - QG1 VAL 107 14.36 +/- 0.52 0.000% * 0.6635% (0.99 0.02 0.02) = 0.000% HA ARG+ 54 - QG1 VAL 107 12.77 +/- 0.36 0.001% * 0.2283% (0.34 0.02 0.02) = 0.000% HA ALA 124 - QG1 VAL 107 13.08 +/- 0.39 0.001% * 0.1669% (0.25 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 VAL 24 13.32 +/- 1.02 0.001% * 0.1577% (0.24 0.02 0.02) = 0.000% HA ALA 34 - QG1 VAL 107 16.79 +/- 0.38 0.000% * 0.6562% (0.98 0.02 0.02) = 0.000% HA ALA 34 - QG2 VAL 24 13.38 +/- 0.32 0.001% * 0.1559% (0.23 0.02 0.02) = 0.000% HA ASN 28 - QG1 VAL 107 17.79 +/- 0.49 0.000% * 0.5807% (0.87 0.02 0.02) = 0.000% HA THR 26 - QG1 VAL 107 20.69 +/- 0.31 0.000% * 0.4060% (0.61 0.02 0.02) = 0.000% HA LEU 115 - QG2 VAL 24 20.03 +/- 0.40 0.000% * 0.1427% (0.21 0.02 0.02) = 0.000% HA GLU- 114 - QG2 VAL 24 22.90 +/- 0.39 0.000% * 0.1469% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - QG2 VAL 24 20.39 +/- 0.70 0.000% * 0.0543% (0.08 0.02 0.02) = 0.000% HA ALA 124 - QG2 VAL 24 26.16 +/- 0.94 0.000% * 0.0397% (0.06 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 3187 (4.50, 1.09, 22.46 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 3.63, residual support = 55.0: O T HA VAL 107 - QG1 VAL 107 2.27 +/- 0.04 99.465% * 99.0400% (0.45 10.00 3.63 55.02) = 100.000% kept HA TRP 27 - QG2 VAL 24 5.79 +/- 0.15 0.372% * 0.0439% (0.20 1.00 0.02 25.72) = 0.000% HA LYS+ 111 - QG1 VAL 107 6.70 +/- 0.23 0.153% * 0.0754% (0.34 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG1 VAL 107 11.92 +/- 0.41 0.005% * 0.1916% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG1 VAL 107 13.23 +/- 0.70 0.003% * 0.1340% (0.61 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG1 VAL 107 16.74 +/- 0.30 0.001% * 0.1845% (0.84 1.00 0.02 0.02) = 0.000% T HA VAL 107 - QG2 VAL 24 18.23 +/- 0.44 0.000% * 0.2354% (0.11 10.00 0.02 0.02) = 0.000% HA ALA 91 - QG2 VAL 24 14.63 +/- 0.56 0.001% * 0.0318% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG2 VAL 24 20.81 +/- 0.53 0.000% * 0.0455% (0.21 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - QG2 VAL 24 22.48 +/- 0.48 0.000% * 0.0179% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.80 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 = 0.14, support = 2.79, residual support = 24.2: HD1 TRP 27 - QG2 VAL 24 2.39 +/- 0.22 92.712% * 48.4259% (0.12 2.94 25.72) = 93.444% kept QD PHE 59 - QG1 VAL 107 3.90 +/- 0.40 7.236% * 43.5267% (0.49 0.63 2.41) = 6.555% kept HE21 GLN 30 - QG2 VAL 24 8.84 +/- 1.34 0.046% * 0.5643% (0.20 0.02 0.02) = 0.001% HH2 TRP 49 - QG1 VAL 107 14.51 +/- 0.81 0.002% * 2.7437% (0.97 0.02 0.02) = 0.000% HE21 GLN 30 - QG1 VAL 107 15.76 +/- 0.65 0.001% * 2.3747% (0.84 0.02 0.02) = 0.000% HD1 TRP 27 - QG1 VAL 107 16.90 +/- 0.45 0.001% * 1.3838% (0.49 0.02 0.02) = 0.000% QD PHE 59 - QG2 VAL 24 16.43 +/- 0.68 0.001% * 0.3289% (0.12 0.02 0.02) = 0.000% HH2 TRP 49 - QG2 VAL 24 20.45 +/- 0.46 0.000% * 0.6520% (0.23 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 3189 (7.02, 1.15, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 3.86, residual support = 45.5: QD PHE 95 - QG2 VAL 107 2.03 +/- 0.22 99.974% * 99.4884% (0.95 3.86 45.53) = 100.000% kept HN ALA 47 - QG2 VAL 107 10.87 +/- 0.26 0.005% * 0.4162% (0.76 0.02 0.02) = 0.000% QE PHE 72 - QG2 VAL 107 8.72 +/- 0.45 0.020% * 0.0954% (0.18 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 3190 (8.40, 1.15, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 1.5, residual support = 5.6: HN LEU 115 - QG2 VAL 107 2.64 +/- 0.20 98.764% * 98.2833% (0.90 1.50 5.60) = 99.993% kept HN ASP- 113 - QG2 VAL 107 5.67 +/- 0.17 1.047% * 0.4063% (0.28 0.02 0.02) = 0.004% HN PHE 97 - QG2 VAL 107 7.60 +/- 0.22 0.190% * 1.3105% (0.90 0.02 2.44) = 0.003% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3191 (9.15, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 2.97, residual support = 9.35: HN VAL 108 - QG2 VAL 107 3.21 +/- 0.09 99.781% * 99.1884% (0.57 2.97 9.35) = 99.998% kept HN VAL 43 - QG2 VAL 107 8.96 +/- 0.22 0.219% * 0.8116% (0.69 0.02 0.02) = 0.002% Distance limit 3.31 A violated in 0 structures by 0.01 A, kept. Peak 3192 (9.57, 1.09, 22.46 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.52, residual support = 55.0: HN VAL 107 - QG1 VAL 107 3.00 +/- 0.10 99.987% * 99.1635% (0.99 3.52 55.02) = 100.000% kept HN GLY 51 - QG1 VAL 107 14.87 +/- 0.37 0.007% * 0.5678% (1.00 0.02 0.02) = 0.000% HN VAL 107 - QG2 VAL 24 16.27 +/- 0.41 0.004% * 0.1338% (0.24 0.02 0.02) = 0.000% HN GLY 51 - QG2 VAL 24 18.80 +/- 0.51 0.002% * 0.1349% (0.24 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.669, support = 0.02, residual support = 0.02: HN VAL 43 - QG1 VAL 107 8.62 +/- 0.27 86.944% * 80.7980% (0.69 0.02 0.02) = 96.554% kept HN VAL 43 - QG2 VAL 24 11.88 +/- 0.41 13.056% * 19.2020% (0.16 0.02 0.02) = 3.446% kept Distance limit 3.37 A violated in 20 structures by 5.05 A, eliminated. Peak unassigned. Peak 3194 (8.75, 3.67, 43.34 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 2.36, residual support = 6.23: O HN ALA 110 - HA2 GLY 109 3.51 +/- 0.10 99.898% * 99.1831% (0.99 2.36 6.23) = 99.999% kept HN PHE 45 - HA2 GLY 109 11.10 +/- 0.45 0.102% * 0.8169% (0.97 0.02 0.02) = 0.001% Distance limit 3.38 A violated in 0 structures by 0.15 A, kept. Peak 3195 (8.62, 3.67, 43.34 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 2.2, residual support = 9.38: O HN GLY 109 - HA2 GLY 109 2.92 +/- 0.12 99.935% * 96.3959% (0.53 2.20 9.38) = 99.999% kept HN GLN 90 - HA2 GLY 109 11.02 +/- 1.35 0.062% * 1.5721% (0.95 0.02 0.02) = 0.001% HN ILE 103 - HA2 GLY 109 18.53 +/- 0.25 0.002% * 1.6619% (1.00 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 109 19.95 +/- 0.72 0.001% * 0.3700% (0.22 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 3196 (9.15, 2.05, 32.95 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 3.76, residual support = 60.3: O HN VAL 108 - HB VAL 108 2.88 +/- 0.47 99.928% * 99.3590% (0.57 3.76 60.30) = 100.000% kept HN VAL 43 - HB VAL 108 10.81 +/- 0.72 0.072% * 0.6410% (0.69 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.14 A, kept. Peak 3197 (8.63, 0.89, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.135, support = 3.09, residual support = 7.67: HN GLY 109 - QG1 VAL 108 2.41 +/- 0.20 98.449% * 89.7984% (0.14 3.09 7.68) = 99.935% kept HN GLN 90 - QG1 VAL 108 6.46 +/- 1.28 1.542% * 3.7235% (0.87 0.02 0.02) = 0.065% HN ILE 103 - QG1 VAL 108 12.88 +/- 0.21 0.005% * 2.9486% (0.69 0.02 0.02) = 0.000% HN SER 82 - QG1 VAL 108 13.59 +/- 0.59 0.004% * 2.9486% (0.69 0.02 0.02) = 0.000% HN GLY 16 - QG1 VAL 108 20.75 +/- 0.67 0.000% * 0.5809% (0.14 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 3198 (9.15, 0.89, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 4.2, residual support = 60.3: HN VAL 108 - QG1 VAL 108 3.61 +/- 0.04 99.827% * 99.4251% (0.57 4.20 60.30) = 99.999% kept HN VAL 43 - QG1 VAL 108 10.45 +/- 0.26 0.173% * 0.5749% (0.69 0.02 0.02) = 0.001% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 3199 (9.15, 1.03, 20.80 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 3.76, residual support = 60.3: HN VAL 108 - QG2 VAL 108 2.68 +/- 0.62 99.739% * 99.3590% (0.57 3.76 60.30) = 99.998% kept HN VAL 43 - QG2 VAL 108 8.57 +/- 0.72 0.261% * 0.6410% (0.69 0.02 0.02) = 0.002% Distance limit 3.17 A violated in 0 structures by 0.04 A, kept. Peak 3200 (8.65, 1.03, 20.80 ppm): 3 chemical-shift based assignments, quality = 0.789, support = 0.02, residual support = 0.02: HN SER 117 - QG2 VAL 108 10.27 +/- 0.42 81.679% * 32.6470% (0.80 0.02 0.02) = 83.225% kept HN SER 82 - QG2 VAL 108 13.67 +/- 0.73 16.171% * 28.0060% (0.69 0.02 0.02) = 14.135% kept HN GLY 16 - QG2 VAL 108 19.18 +/- 1.14 2.150% * 39.3470% (0.97 0.02 0.02) = 2.640% kept Distance limit 4.17 A violated in 20 structures by 5.75 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 14.83 +/- 0.35 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 3.74 A violated in 20 structures by 11.09 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 = 0.558: HA LYS+ 106 - QG2 VAL 108 4.64 +/- 0.10 100.000% *100.0000% (0.28 0.02 0.56) = 100.000% kept Distance limit 3.89 A violated in 19 structures by 0.75 A, eliminated. Peak unassigned. Peak 3203 (1.35, 1.53, 33.52 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 6.45, residual support = 314.9: O HG2 LYS+ 111 - HB3 LYS+ 111 2.28 +/- 0.01 99.769% * 94.9037% (0.69 1.00 6.45 314.89) = 100.000% kept HB3 PRO 93 - HB3 LYS+ 111 8.25 +/- 0.41 0.047% * 0.3428% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB3 LYS+ 111 6.65 +/- 0.26 0.168% * 0.0750% (0.18 1.00 0.02 26.94) = 0.000% T HG3 LYS+ 106 - HB3 LYS+ 111 11.32 +/- 0.35 0.007% * 1.0674% (0.25 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 111 13.12 +/- 1.09 0.003% * 0.4271% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 111 13.76 +/- 0.52 0.002% * 0.4131% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 111 14.58 +/- 0.55 0.002% * 0.3576% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 111 16.67 +/- 0.71 0.001% * 0.3952% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 111 17.94 +/- 0.69 0.000% * 0.4196% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB3 LYS+ 111 22.46 +/- 1.20 0.000% * 0.5793% (0.14 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 111 21.03 +/- 1.31 0.000% * 0.3839% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LYS+ 111 21.79 +/- 0.48 0.000% * 0.1760% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 111 25.30 +/- 0.62 0.000% * 0.3272% (0.76 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LYS+ 111 28.93 +/- 0.70 0.000% * 0.1321% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 3204 (1.16, 1.53, 33.52 ppm): 6 chemical-shift based assignments, quality = 0.54, support = 1.82, residual support = 13.2: QG2 VAL 107 - HB3 LYS+ 111 3.47 +/- 0.18 98.180% * 1.1864% (0.76 1.00 0.02 0.02) = 50.856% kept HB3 LYS+ 112 - HB3 LYS+ 111 7.25 +/- 0.24 1.269% * 88.3582% (0.31 1.00 3.69 26.94) = 48.956% kept QG2 THR 94 - HB3 LYS+ 111 8.40 +/- 0.40 0.507% * 0.4316% (0.28 1.00 0.02 0.02) = 0.096% T HG2 LYS+ 121 - HB3 LYS+ 111 14.19 +/- 0.68 0.022% * 8.1676% (0.53 10.00 0.02 0.02) = 0.080% HG13 ILE 103 - HB3 LYS+ 111 14.67 +/- 0.32 0.018% * 1.5490% (1.00 1.00 0.02 0.02) = 0.012% QB ALA 20 - HB3 LYS+ 111 19.30 +/- 0.52 0.003% * 0.3072% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 4 structures by 0.44 A, kept. Peak 3205 (4.53, 1.53, 33.52 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 6.86, residual support = 314.9: O HA LYS+ 111 - HB3 LYS+ 111 3.00 +/- 0.02 98.319% * 99.8067% (0.97 6.86 314.89) = 99.999% kept HA VAL 108 - HB3 LYS+ 111 5.99 +/- 0.27 1.637% * 0.0465% (0.15 0.02 0.02) = 0.001% HA PRO 52 - HB3 LYS+ 111 10.90 +/- 0.48 0.045% * 0.1468% (0.49 0.02 0.02) = 0.000% Distance limit 3.56 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 = 5.4, residual support = 314.9: O HN LYS+ 111 - HB3 LYS+ 111 2.34 +/- 0.14 99.977% * 98.8341% (0.73 5.40 314.89) = 100.000% kept HN ILE 56 - HB3 LYS+ 111 9.76 +/- 0.46 0.021% * 0.1718% (0.34 0.02 2.27) = 0.000% HN LEU 63 - HB3 LYS+ 111 14.22 +/- 0.41 0.002% * 0.1256% (0.25 0.02 0.02) = 0.000% HN ALA 84 - HB3 LYS+ 111 19.57 +/- 0.59 0.000% * 0.3658% (0.73 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LYS+ 111 31.77 +/- 1.05 0.000% * 0.5026% (1.00 0.02 0.02) = 0.000% Distance limit 3.33 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 = 314.9: O HN LYS+ 111 - HB2 LYS+ 111 3.49 +/- 0.21 99.166% * 98.7849% (1.00 7.06 314.89) = 99.999% kept HN ILE 56 - HB2 LYS+ 111 10.30 +/- 0.44 0.160% * 0.2343% (0.84 0.02 2.27) = 0.000% HE21 GLN 32 - HG3 GLN 30 10.01 +/- 1.09 0.224% * 0.0409% (0.15 0.02 1.71) = 0.000% HN LEU 63 - HB2 LYS+ 111 14.81 +/- 0.52 0.019% * 0.2037% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 GLN 30 9.06 +/- 0.69 0.403% * 0.0087% (0.03 0.02 8.13) = 0.000% HN ALA 84 - HG3 GLN 30 15.09 +/- 0.60 0.016% * 0.0563% (0.20 0.02 0.02) = 0.000% HN ALA 84 - HB2 LYS+ 111 21.18 +/- 0.72 0.002% * 0.2799% (1.00 0.02 0.02) = 0.000% HN LEU 63 - HG3 GLN 30 17.42 +/- 1.10 0.007% * 0.0409% (0.15 0.02 0.02) = 0.000% HN ILE 56 - HG3 GLN 30 21.88 +/- 0.91 0.002% * 0.0471% (0.17 0.02 0.02) = 0.000% HN LYS+ 111 - HG3 GLN 30 24.03 +/- 0.75 0.001% * 0.0563% (0.20 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LYS+ 111 33.28 +/- 1.02 0.000% * 0.2037% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LYS+ 111 26.42 +/- 0.76 0.001% * 0.0433% (0.15 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 3208 (7.61, 1.33, 24.92 ppm): 7 chemical-shift based assignments, quality = 0.175, support = 6.52, residual support = 314.9: HN LYS+ 111 - HG2 LYS+ 111 3.88 +/- 0.23 99.713% * 94.2779% (0.18 6.52 314.89) = 99.998% kept HN ILE 56 - HG2 LYS+ 111 10.96 +/- 0.54 0.214% * 0.8038% (0.49 0.02 2.27) = 0.002% HN LEU 63 - HG2 LYS+ 111 16.26 +/- 0.56 0.021% * 1.0016% (0.61 0.02 0.02) = 0.000% QE PHE 60 - HG2 LYS+ 111 14.96 +/- 1.76 0.041% * 0.5097% (0.31 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 111 20.70 +/- 0.64 0.005% * 1.4810% (0.90 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 111 25.77 +/- 0.76 0.001% * 1.6368% (0.99 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 111 20.01 +/- 0.77 0.005% * 0.2892% (0.18 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 2 structures by 0.12 A, kept. Peak 3209 (7.59, 1.22, 24.92 ppm): 14 chemical-shift based assignments, quality = 0.647, support = 6.55, residual support = 314.9: HN LYS+ 111 - HG3 LYS+ 111 3.41 +/- 0.31 99.383% * 98.0230% (0.65 6.55 314.89) = 99.999% kept HN ILE 56 - HG3 LYS+ 111 9.68 +/- 0.54 0.224% * 0.4462% (0.97 0.02 2.27) = 0.001% HN LEU 63 - HG3 LYS+ 111 15.86 +/- 0.65 0.014% * 0.4613% (1.00 0.02 0.02) = 0.000% HN LEU 63 - HG2 LYS+ 74 11.18 +/- 1.32 0.118% * 0.0493% (0.11 0.02 0.02) = 0.000% HN ILE 56 - HG2 LYS+ 74 11.27 +/- 0.72 0.095% * 0.0477% (0.10 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 74 12.04 +/- 0.76 0.061% * 0.0320% (0.07 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 74 13.24 +/- 0.43 0.033% * 0.0280% (0.06 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 74 12.41 +/- 0.41 0.047% * 0.0185% (0.04 0.02 0.02) = 0.000% HN ALA 84 - HG3 LYS+ 111 20.18 +/- 0.84 0.002% * 0.2991% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - HG2 LYS+ 74 14.83 +/- 0.62 0.017% * 0.0320% (0.07 0.02 0.02) = 0.000% HZ2 TRP 87 - HG3 LYS+ 111 21.24 +/- 0.60 0.002% * 0.1735% (0.38 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 LYS+ 111 26.04 +/- 0.79 0.001% * 0.2618% (0.57 0.02 0.02) = 0.000% HE21 GLN 32 - HG2 LYS+ 74 19.90 +/- 0.95 0.003% * 0.0123% (0.03 0.02 0.02) = 0.000% HE21 GLN 32 - HG3 LYS+ 111 33.49 +/- 1.13 0.000% * 0.1153% (0.25 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.03 A, kept. Peak 3210 (8.52, 1.22, 24.92 ppm): 4 chemical-shift based assignments, quality = 0.0856, support = 5.65, residual support = 27.9: HN VAL 75 - HG2 LYS+ 74 2.83 +/- 0.64 99.895% * 92.7234% (0.09 5.65 27.86) = 99.999% kept HN ASP- 78 - HG2 LYS+ 74 9.20 +/- 1.20 0.099% * 0.4061% (0.11 0.02 0.02) = 0.000% HN VAL 75 - HG3 LYS+ 111 17.78 +/- 0.43 0.004% * 3.0702% (0.80 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 19.47 +/- 0.77 0.002% * 3.8003% (0.99 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.04 A, kept. Peak 3211 (1.99, 3.46, 61.33 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 0.75, residual support = 2.24: T HB2 LEU 115 - HA LYS+ 112 2.95 +/- 0.40 93.821% * 98.3725% (0.76 10.00 0.75 2.24) = 99.991% kept QB GLU- 114 - HA LYS+ 112 5.91 +/- 0.38 1.820% * 0.2493% (0.73 1.00 0.02 0.41) = 0.005% HB2 LYS+ 111 - HA LYS+ 112 5.27 +/- 0.29 3.969% * 0.0601% (0.18 1.00 0.02 26.94) = 0.003% HG3 PRO 58 - HA LYS+ 112 7.88 +/- 0.72 0.379% * 0.2749% (0.80 1.00 0.02 0.02) = 0.001% HB2 LEU 67 - HA LYS+ 112 16.52 +/- 0.51 0.004% * 0.1288% (0.38 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LYS+ 112 20.66 +/- 0.97 0.001% * 0.2978% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 112 21.04 +/- 0.48 0.001% * 0.2749% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA LYS+ 112 16.92 +/- 0.86 0.004% * 0.0601% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 112 20.29 +/- 0.92 0.001% * 0.0764% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 112 22.48 +/- 0.68 0.001% * 0.0764% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 112 31.04 +/- 0.44 0.000% * 0.1288% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 1 structures by 0.05 A, kept. Peak 3212 (0.80, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 1.82, residual support = 8.57: T QD1 ILE 56 - HA LYS+ 112 3.05 +/- 0.30 99.939% * 99.7141% (0.84 10.00 1.82 8.57) = 100.000% kept QD2 LEU 123 - HA LYS+ 112 11.42 +/- 0.40 0.045% * 0.0365% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA LYS+ 112 14.33 +/- 0.50 0.011% * 0.1211% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 73 - HA LYS+ 112 16.32 +/- 1.20 0.005% * 0.0743% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 112 24.49 +/- 0.84 0.000% * 0.0539% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.06 A, kept. Peak 3213 (7.32, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.945, support = 1.32, residual support = 2.23: QD PHE 55 - HA LYS+ 112 3.82 +/- 0.17 91.604% * 96.0720% (0.95 1.32 2.23) = 99.917% kept QE PHE 95 - HA LYS+ 112 5.84 +/- 0.46 8.374% * 0.8726% (0.57 0.02 0.02) = 0.083% HN LEU 67 - HA LYS+ 112 16.13 +/- 0.47 0.017% * 0.3050% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - HA LYS+ 112 21.88 +/- 0.36 0.003% * 1.5108% (0.98 0.02 0.02) = 0.000% HN THR 23 - HA LYS+ 112 25.54 +/- 0.52 0.001% * 0.8109% (0.53 0.02 0.02) = 0.000% HN LYS+ 81 - HA LYS+ 112 24.67 +/- 0.54 0.001% * 0.4286% (0.28 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 1 structures by 0.24 A, kept. Peak 3214 (8.48, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 5.76, residual support = 238.4: O HN LYS+ 112 - HA LYS+ 112 2.77 +/- 0.03 99.992% * 99.0339% (0.92 5.76 238.41) = 100.000% kept HN THR 46 - HA LYS+ 112 15.71 +/- 0.35 0.003% * 0.1671% (0.45 0.02 0.02) = 0.000% HN MET 92 - HA LYS+ 112 14.90 +/- 0.48 0.004% * 0.1036% (0.28 0.02 0.02) = 0.000% HN LYS+ 74 - HA LYS+ 112 19.02 +/- 0.44 0.001% * 0.3234% (0.87 0.02 0.02) = 0.000% HN MET 11 - HA LYS+ 112 36.31 +/- 2.51 0.000% * 0.3719% (1.00 0.02 0.02) = 0.000% Distance limit 3.14 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 = 238.4: HN LYS+ 112 - HG2 LYS+ 112 3.53 +/- 0.34 99.990% * 98.9842% (0.41 6.27 238.41) = 100.000% kept HN VAL 75 - HG2 LYS+ 112 17.58 +/- 1.30 0.007% * 0.2371% (0.31 0.02 0.02) = 0.000% HN ASP- 78 - HG2 LYS+ 112 20.53 +/- 1.33 0.003% * 0.5871% (0.76 0.02 0.02) = 0.000% HN MET 11 - HG2 LYS+ 112 36.91 +/- 3.06 0.000% * 0.1916% (0.25 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.06 A, kept. Peak 3216 (7.27, 0.36, 25.56 ppm): 5 chemical-shift based assignments, quality = 0.652, support = 0.0198, residual support = 0.0198: HN PHE 59 - HG2 LYS+ 112 6.94 +/- 1.22 69.947% * 17.7173% (0.53 0.02 0.02) = 59.765% kept QE PHE 59 - HG2 LYS+ 112 8.39 +/- 1.26 24.600% * 30.2011% (0.90 0.02 0.02) = 35.829% kept QD PHE 60 - HG2 LYS+ 112 10.95 +/- 1.54 4.834% * 15.0977% (0.45 0.02 0.02) = 3.520% kept HN LYS+ 66 - HG2 LYS+ 112 15.52 +/- 1.10 0.585% * 31.0863% (0.92 0.02 0.02) = 0.876% HN LYS+ 81 - HG2 LYS+ 112 25.35 +/- 1.30 0.034% * 5.8976% (0.18 0.02 0.02) = 0.010% Distance limit 3.96 A violated in 20 structures by 2.44 A, eliminated. Peak unassigned. Peak 3217 (2.45, 0.36, 25.56 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 4.62, residual support = 238.4: O T QE LYS+ 112 - HG2 LYS+ 112 2.42 +/- 0.44 99.976% * 93.9398% (0.20 10.00 4.62 238.41) = 99.999% kept T HB3 ASP- 62 - HG2 LYS+ 112 10.23 +/- 1.11 0.021% * 4.7049% (0.99 10.00 0.02 0.02) = 0.001% HG3 MET 96 - HG2 LYS+ 112 18.21 +/- 1.27 0.001% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG2 LYS+ 112 16.48 +/- 1.18 0.001% * 0.0939% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG2 LYS+ 112 24.99 +/- 1.04 0.000% * 0.3965% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HG2 LYS+ 112 31.89 +/- 1.42 0.000% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 LYS+ 112 32.74 +/- 1.92 0.000% * 0.2128% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.69 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 = 238.4: O T QE LYS+ 112 - HG3 LYS+ 112 2.68 +/- 0.43 99.964% * 93.9398% (0.20 10.00 4.65 238.41) = 99.998% kept T HB3 ASP- 62 - HG3 LYS+ 112 10.68 +/- 0.88 0.033% * 4.7049% (0.99 10.00 0.02 0.02) = 0.002% HG3 MET 96 - HG3 LYS+ 112 18.73 +/- 0.79 0.001% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 LYS+ 112 16.77 +/- 0.97 0.002% * 0.0939% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 LYS+ 112 25.34 +/- 0.80 0.000% * 0.3965% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HG3 LYS+ 112 32.36 +/- 1.14 0.000% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG3 LYS+ 112 33.33 +/- 1.61 0.000% * 0.2128% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.307, support = 0.0199, residual support = 0.0199: QE PHE 95 - HG3 LYS+ 112 7.55 +/- 0.88 98.100% * 6.9459% (0.28 0.02 0.02) = 94.496% kept HD1 TRP 49 - HG3 LYS+ 112 16.40 +/- 1.05 1.010% * 24.1093% (0.97 0.02 0.02) = 3.378% kept HN LEU 67 - HG3 LYS+ 112 17.56 +/- 0.71 0.738% * 17.1603% (0.69 0.02 0.02) = 1.757% kept HD2 HIS 22 - HG3 LYS+ 112 25.65 +/- 1.91 0.072% * 24.9820% (1.00 0.02 0.02) = 0.250% HN THR 23 - HG3 LYS+ 112 26.50 +/- 1.15 0.057% * 7.7106% (0.31 0.02 0.02) = 0.061% HD21 ASN 35 - HG3 LYS+ 112 31.56 +/- 1.03 0.022% * 19.0919% (0.76 0.02 0.02) = 0.059% Distance limit 4.09 A violated in 20 structures by 3.44 A, eliminated. Peak unassigned. Peak 3220 (8.51, 1.05, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 5.99, residual support = 238.4: HN LYS+ 112 - HG3 LYS+ 112 3.41 +/- 0.46 99.992% * 98.9382% (0.41 5.99 238.41) = 100.000% kept HN ASP- 78 - HG3 LYS+ 112 20.68 +/- 1.16 0.002% * 0.6137% (0.76 0.02 0.02) = 0.000% HN VAL 75 - HG3 LYS+ 112 17.97 +/- 0.99 0.005% * 0.2478% (0.31 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 112 37.40 +/- 2.87 0.000% * 0.2002% (0.25 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.10 A, kept. Peak 3221 (2.45, 1.20, 29.98 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.86, residual support = 238.4: O QE LYS+ 112 - HD2 LYS+ 112 2.45 +/- 0.14 99.972% * 79.1983% (0.20 1.00 3.86 238.41) = 99.999% kept HB3 ASP- 62 - HD2 LYS+ 112 10.28 +/- 1.39 0.026% * 2.0559% (0.99 1.00 0.02 0.02) = 0.001% T HG3 MET 96 - HD2 LYS+ 112 19.49 +/- 0.76 0.000% * 14.2481% (0.69 10.00 0.02 0.02) = 0.000% HB3 PHE 45 - HD2 LYS+ 112 17.95 +/- 1.06 0.001% * 0.4105% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HD2 LYS+ 112 26.43 +/- 1.03 0.000% * 1.7325% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HD2 LYS+ 112 33.01 +/- 1.05 0.000% * 1.4248% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HD2 LYS+ 112 33.60 +/- 1.56 0.000% * 0.9299% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.53 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 = 238.4: O HG2 LYS+ 112 - HD3 LYS+ 112 2.68 +/- 0.22 99.985% * 99.2484% (0.85 5.70 238.41) = 100.000% kept QG1 VAL 42 - HD3 LYS+ 112 12.92 +/- 0.85 0.010% * 0.3846% (0.94 0.02 0.02) = 0.000% QB ALA 47 - HD3 LYS+ 112 14.65 +/- 1.16 0.005% * 0.3670% (0.89 0.02 0.02) = 0.000% Distance limit 3.30 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 = 238.4: O QE LYS+ 112 - HD3 LYS+ 112 2.32 +/- 0.13 99.978% * 89.4571% (0.19 3.30 238.41) = 99.999% kept HB3 ASP- 62 - HD3 LYS+ 112 10.23 +/- 1.65 0.021% * 2.7167% (0.94 0.02 0.02) = 0.001% HG3 MET 96 - HD3 LYS+ 112 19.19 +/- 0.84 0.000% * 1.8828% (0.65 0.02 0.02) = 0.000% HB3 PHE 45 - HD3 LYS+ 112 18.08 +/- 1.02 0.000% * 0.5424% (0.19 0.02 0.02) = 0.000% HB3 ASP- 86 - HD3 LYS+ 112 26.37 +/- 0.92 0.000% * 2.2894% (0.79 0.02 0.02) = 0.000% HG2 GLU- 29 - HD3 LYS+ 112 33.02 +/- 1.17 0.000% * 1.8828% (0.65 0.02 0.02) = 0.000% HG2 GLU- 36 - HD3 LYS+ 112 33.38 +/- 1.88 0.000% * 1.2288% (0.42 0.02 0.02) = 0.000% Distance limit 3.81 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 = 4.62, residual support = 238.4: O T HG2 LYS+ 112 - QE LYS+ 112 2.42 +/- 0.44 99.841% * 99.5374% (0.75 10.00 4.62 238.41) = 100.000% kept T HG2 LYS+ 112 - HB3 ASP- 62 10.23 +/- 1.11 0.021% * 0.2037% (0.15 10.00 0.02 0.02) = 0.000% QG1 VAL 42 - QE LYS+ 112 10.15 +/- 0.76 0.028% * 0.1100% (0.83 1.00 0.02 0.02) = 0.000% QB ALA 47 - QE LYS+ 112 11.74 +/- 0.99 0.020% * 0.1050% (0.79 1.00 0.02 0.02) = 0.000% QG1 VAL 42 - HB3 ASP- 62 8.73 +/- 0.70 0.087% * 0.0225% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 47 - HB3 ASP- 62 15.29 +/- 0.69 0.002% * 0.0215% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.33 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 = 8.57: QD1 ILE 56 - QE LYS+ 112 3.10 +/- 0.71 97.626% * 88.7756% (0.44 1.45 8.57) = 99.992% kept QD1 ILE 56 - HB3 ASP- 62 7.31 +/- 0.42 1.107% * 0.2498% (0.09 0.02 0.02) = 0.003% QG2 VAL 18 - HB3 ASP- 62 7.33 +/- 0.56 0.946% * 0.1952% (0.07 0.02 0.02) = 0.002% QG2 VAL 18 - QE LYS+ 112 10.96 +/- 1.11 0.092% * 0.9541% (0.34 0.02 0.02) = 0.001% QG2 THR 46 - QE LYS+ 112 11.59 +/- 0.73 0.056% * 0.7163% (0.26 0.02 0.02) = 0.000% QD2 LEU 73 - QE LYS+ 112 14.52 +/- 0.86 0.016% * 1.8583% (0.67 0.02 0.02) = 0.000% QG1 VAL 43 - QE LYS+ 112 14.12 +/- 0.63 0.017% * 1.5013% (0.54 0.02 0.02) = 0.000% QD2 LEU 73 - HB3 ASP- 62 12.48 +/- 0.96 0.048% * 0.3802% (0.14 0.02 0.02) = 0.000% QG1 VAL 41 - QE LYS+ 112 16.53 +/- 0.86 0.008% * 1.9384% (0.70 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 ASP- 62 13.58 +/- 0.72 0.027% * 0.3072% (0.11 0.02 0.02) = 0.000% QG1 VAL 41 - HB3 ASP- 62 14.75 +/- 0.77 0.016% * 0.3966% (0.14 0.02 0.02) = 0.000% QG2 THR 46 - HB3 ASP- 62 12.45 +/- 0.57 0.039% * 0.1465% (0.05 0.02 0.02) = 0.000% HG LEU 31 - QE LYS+ 112 22.23 +/- 0.82 0.001% * 2.1423% (0.77 0.02 0.02) = 0.000% HG LEU 31 - HB3 ASP- 62 21.60 +/- 1.34 0.002% * 0.4383% (0.16 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.07 A, kept. Peak 3226 (1.06, 2.43, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.806, support = 4.65, residual support = 238.4: O T HG3 LYS+ 112 - QE LYS+ 112 2.68 +/- 0.43 97.030% * 98.8386% (0.81 10.00 4.65 238.41) = 99.999% kept HG LEU 63 - HB3 ASP- 62 5.47 +/- 1.10 2.723% * 0.0188% (0.15 1.00 0.02 42.52) = 0.001% HG LEU 63 - QE LYS+ 112 9.16 +/- 1.64 0.162% * 0.0918% (0.75 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB3 ASP- 62 10.68 +/- 0.88 0.032% * 0.2022% (0.16 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QE LYS+ 112 10.24 +/- 0.80 0.041% * 0.0255% (0.21 1.00 0.02 0.02) = 0.000% T QG2 VAL 24 - QE LYS+ 112 20.65 +/- 0.70 0.001% * 0.7827% (0.64 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - QE LYS+ 112 16.00 +/- 0.89 0.003% * 0.0158% (0.13 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB3 ASP- 62 14.14 +/- 0.73 0.006% * 0.0052% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB3 ASP- 62 16.18 +/- 1.16 0.003% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 ASP- 62 21.71 +/- 0.72 0.000% * 0.0160% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.01 A, kept. Peak 3227 (1.14, 2.43, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.501, support = 0.0199, residual support = 0.0199: T QG2 VAL 107 - QE LYS+ 112 5.84 +/- 0.64 52.794% * 59.7816% (0.51 10.00 0.02 0.02) = 96.422% kept HG13 ILE 119 - QE LYS+ 112 8.20 +/- 1.46 10.243% * 6.3761% (0.54 1.00 0.02 0.02) = 1.995% kept HG13 ILE 119 - HB3 ASP- 62 6.44 +/- 0.98 33.018% * 1.3045% (0.11 1.00 0.02 0.02) = 1.316% kept QG2 VAL 107 - HB3 ASP- 62 9.45 +/- 0.63 2.838% * 1.2231% (0.10 1.00 0.02 0.02) = 0.106% HG2 LYS+ 121 - QE LYS+ 112 14.21 +/- 1.12 0.284% * 8.2327% (0.70 1.00 0.02 0.02) = 0.071% QB ALA 20 - QE LYS+ 112 15.35 +/- 0.85 0.173% * 9.8344% (0.83 1.00 0.02 0.02) = 0.052% QB ALA 20 - HB3 ASP- 62 13.54 +/- 0.59 0.338% * 2.0121% (0.17 1.00 0.02 0.02) = 0.021% HG2 LYS+ 121 - HB3 ASP- 62 15.35 +/- 1.12 0.149% * 1.6844% (0.14 1.00 0.02 0.02) = 0.008% HG13 ILE 103 - QE LYS+ 112 16.85 +/- 0.71 0.087% * 1.9506% (0.17 1.00 0.02 0.02) = 0.005% HB3 LEU 31 - QE LYS+ 112 23.37 +/- 0.64 0.013% * 5.9782% (0.51 1.00 0.02 0.02) = 0.002% HG13 ILE 103 - HB3 ASP- 62 18.47 +/- 0.89 0.049% * 0.3991% (0.03 1.00 0.02 0.02) = 0.001% HB3 LEU 31 - HB3 ASP- 62 22.72 +/- 1.17 0.014% * 1.2231% (0.10 1.00 0.02 0.02) = 0.001% Distance limit 3.04 A violated in 20 structures by 2.09 A, eliminated. Peak unassigned. Peak 3228 (7.33, 2.43, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.723, support = 0.756, residual support = 2.23: QD PHE 55 - QE LYS+ 112 2.99 +/- 0.80 93.653% * 87.0720% (0.72 0.76 2.23) = 99.848% kept QE PHE 95 - QE LYS+ 112 5.75 +/- 0.88 4.431% * 2.5995% (0.82 0.02 0.02) = 0.141% QE PHE 95 - HB3 ASP- 62 7.74 +/- 0.86 0.965% * 0.5319% (0.17 0.02 0.02) = 0.006% HN LEU 67 - HB3 ASP- 62 7.77 +/- 0.44 0.719% * 0.3510% (0.11 0.02 0.02) = 0.003% QD PHE 55 - HB3 ASP- 62 9.51 +/- 1.05 0.179% * 0.4707% (0.15 0.02 0.02) = 0.001% HN LEU 67 - QE LYS+ 112 13.64 +/- 1.67 0.026% * 1.7156% (0.54 0.02 0.02) = 0.001% HD1 TRP 49 - QE LYS+ 112 14.71 +/- 1.20 0.014% * 0.8185% (0.26 0.02 0.02) = 0.000% HE3 TRP 27 - QE LYS+ 112 19.67 +/- 0.71 0.002% * 2.1236% (0.67 0.02 0.02) = 0.000% HN THR 23 - QE LYS+ 112 22.53 +/- 0.70 0.001% * 2.5594% (0.81 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 ASP- 62 18.82 +/- 0.79 0.003% * 0.4345% (0.14 0.02 0.02) = 0.000% HD2 HIS 22 - QE LYS+ 112 21.65 +/- 1.54 0.001% * 0.5248% (0.17 0.02 0.02) = 0.000% HN THR 23 - HB3 ASP- 62 22.37 +/- 0.78 0.001% * 0.5236% (0.16 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASP- 62 19.29 +/- 0.80 0.002% * 0.1675% (0.05 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 ASP- 62 20.50 +/- 1.16 0.002% * 0.1074% (0.03 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.04 A, kept. Peak 3230 (8.17, 2.68, 39.79 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 3.29, residual support = 20.4: HN GLU- 114 - QB ASP- 113 2.51 +/- 0.29 98.004% * 98.0083% (0.84 3.29 20.40) = 99.986% kept HN GLN 116 - QB ASP- 113 5.13 +/- 0.12 1.657% * 0.6984% (0.98 0.02 1.50) = 0.012% HN THR 118 - QB ASP- 113 6.77 +/- 0.23 0.332% * 0.5705% (0.80 0.02 0.02) = 0.002% HN PHE 60 - QB ASP- 113 12.68 +/- 0.44 0.007% * 0.4034% (0.57 0.02 0.02) = 0.000% HN LEU 71 - QB ASP- 113 21.68 +/- 0.39 0.000% * 0.3194% (0.45 0.02 0.02) = 0.000% Distance limit 3.72 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 = 3.28, residual support = 13.9: O HN ASP- 113 - QB ASP- 113 2.16 +/- 0.13 99.999% * 99.8913% (0.98 3.28 13.85) = 100.000% kept HN MET 92 - QB ASP- 113 15.43 +/- 0.57 0.001% * 0.1087% (0.18 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.407, support = 0.0198, residual support = 0.0198: T QG1 ILE 56 - HA ASP- 113 8.75 +/- 0.41 98.030% * 39.4133% (0.41 10.00 0.02 0.02) = 99.070% kept T HB3 LYS+ 99 - HA ASP- 113 20.49 +/- 0.68 0.607% * 50.4393% (0.53 10.00 0.02 0.02) = 0.785% HB ILE 89 - HA ASP- 113 21.14 +/- 0.43 0.514% * 8.8499% (0.92 1.00 0.02 0.02) = 0.117% HB VAL 43 - HA ASP- 113 19.38 +/- 0.33 0.849% * 1.2975% (0.14 1.00 0.02 0.02) = 0.028% Distance limit 3.56 A violated in 20 structures by 5.19 A, eliminated. Peak unassigned. Peak 3233 (8.17, 4.14, 59.59 ppm): 10 chemical-shift based assignments, quality = 0.764, support = 4.21, residual support = 45.4: O HN GLU- 114 - HA GLU- 114 2.82 +/- 0.04 54.747% * 25.4982% (0.84 3.64 37.89) = 71.171% kept O HN GLN 116 - HA LEU 115 3.61 +/- 0.03 12.409% * 28.5949% (0.45 7.56 100.58) = 18.091% kept HN GLN 116 - HA GLU- 114 4.43 +/- 0.33 4.067% * 25.3277% (0.98 3.08 0.52) = 5.251% kept HN THR 118 - HA GLU- 114 3.62 +/- 0.46 16.008% * 4.8581% (0.80 0.72 0.34) = 3.965% kept HN GLU- 114 - HA LEU 115 5.08 +/- 0.11 1.624% * 14.9701% (0.38 4.64 16.89) = 1.240% kept HN THR 118 - HA LEU 115 3.80 +/- 0.32 11.004% * 0.5025% (0.37 0.16 0.02) = 0.282% HN PHE 60 - HA LEU 115 7.83 +/- 0.59 0.133% * 0.0437% (0.26 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 12.51 +/- 0.52 0.007% * 0.0949% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 16.76 +/- 0.44 0.001% * 0.0346% (0.21 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 20.59 +/- 0.45 0.000% * 0.0752% (0.45 0.02 0.02) = 0.000% Distance limit 3.14 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 = 0.519, support = 7.27, residual support = 183.3: O HN LEU 115 - HA LEU 115 2.77 +/- 0.04 80.468% * 42.5852% (0.41 7.94 229.83) = 78.128% kept O HN LEU 115 - HA GLU- 114 3.60 +/- 0.02 16.837% * 56.9690% (0.90 4.89 16.89) = 21.868% kept HN ASP- 113 - HA GLU- 114 5.07 +/- 0.11 2.168% * 0.0723% (0.28 0.02 20.40) = 0.004% HN ASP- 113 - HA LEU 115 6.56 +/- 0.15 0.461% * 0.0333% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 9.42 +/- 0.36 0.054% * 0.1073% (0.41 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 11.97 +/- 0.40 0.013% * 0.2331% (0.90 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 3235 (8.17, 2.00, 29.90 ppm): 5 chemical-shift based assignments, quality = 0.802, support = 3.63, residual support = 37.0: O HN GLU- 114 - QB GLU- 114 2.34 +/- 0.26 94.917% * 39.1935% (0.81 3.65 37.89) = 97.565% kept HN GLN 116 - QB GLU- 114 5.10 +/- 0.28 1.190% * 52.8206% (0.95 4.19 0.52) = 1.648% kept HN THR 118 - QB GLU- 114 4.47 +/- 0.53 3.883% * 7.7249% (0.77 0.75 0.34) = 0.787% HN PHE 60 - QB GLU- 114 11.01 +/- 0.63 0.011% * 0.1456% (0.55 0.02 0.02) = 0.000% HN LEU 71 - QB GLU- 114 18.45 +/- 0.56 0.000% * 0.1153% (0.43 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 3236 (8.40, 2.00, 29.90 ppm): 3 chemical-shift based assignments, quality = 0.847, support = 4.72, residual support = 17.0: HN LEU 115 - QB GLU- 114 3.22 +/- 0.35 86.546% * 82.4777% (0.87 4.77 16.89) = 96.888% kept HN ASP- 113 - QB GLU- 114 4.54 +/- 0.35 13.345% * 17.1765% (0.27 3.20 20.40) = 3.111% kept HN PHE 97 - QB GLU- 114 9.99 +/- 0.55 0.108% * 0.3458% (0.87 0.02 0.02) = 0.001% Distance limit 3.23 A violated in 0 structures by 0.06 A, kept. Peak 3237 (8.17, 2.31, 37.32 ppm): 5 chemical-shift based assignments, quality = 0.833, support = 4.46, residual support = 36.4: HN GLU- 114 - QG GLU- 114 2.47 +/- 0.42 92.877% * 47.1046% (0.83 4.51 37.89) = 96.117% kept HN GLN 116 - QG GLU- 114 4.70 +/- 0.62 3.291% * 45.5646% (0.98 3.72 0.52) = 3.295% kept HN THR 118 - QG GLU- 114 4.70 +/- 0.44 3.787% * 7.0770% (0.80 0.71 0.34) = 0.589% HN PHE 60 - QG GLU- 114 9.95 +/- 1.29 0.044% * 0.1416% (0.56 0.02 0.02) = 0.000% HN LEU 71 - QG GLU- 114 17.95 +/- 1.11 0.001% * 0.1122% (0.45 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 3238 (8.38, 2.31, 37.32 ppm): 4 chemical-shift based assignments, quality = 0.447, support = 5.44, residual support = 16.9: HN LEU 115 - QG GLU- 114 2.48 +/- 0.88 99.919% * 98.4497% (0.45 5.44 16.89) = 100.000% kept HN PHE 97 - QG GLU- 114 9.79 +/- 0.82 0.080% * 0.3619% (0.45 0.02 0.02) = 0.000% HN ASN 35 - QG GLU- 114 22.61 +/- 0.98 0.001% * 0.4247% (0.52 0.02 0.02) = 0.000% HN ALA 12 - QG GLU- 114 30.41 +/- 2.22 0.000% * 0.7636% (0.94 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.06 A, kept. Peak 3239 (1.10, 2.31, 37.32 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 1.49, residual support = 4.38: QG1 VAL 107 - QG GLU- 114 2.46 +/- 0.80 99.683% * 96.8026% (0.98 1.49 4.38) = 99.997% kept HD3 LYS+ 112 - QG GLU- 114 7.70 +/- 0.71 0.229% * 1.1103% (0.83 0.02 0.41) = 0.003% HG13 ILE 119 - QG GLU- 114 8.65 +/- 0.98 0.086% * 0.2959% (0.22 0.02 0.02) = 0.000% QG1 VAL 24 - QG GLU- 114 19.59 +/- 0.87 0.001% * 1.2270% (0.92 0.02 0.02) = 0.000% QG2 VAL 24 - QG GLU- 114 18.75 +/- 0.81 0.001% * 0.2328% (0.17 0.02 0.02) = 0.000% HB3 LEU 31 - QG GLU- 114 20.72 +/- 1.10 0.001% * 0.3314% (0.25 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 2 structures by 0.14 A, kept. Peak 3240 (1.14, 2.00, 29.90 ppm): 6 chemical-shift based assignments, quality = 0.585, support = 0.987, residual support = 4.38: T QG2 VAL 107 - QB GLU- 114 3.22 +/- 0.39 99.621% * 98.9148% (0.59 10.00 0.99 4.38) = 99.999% kept HG13 ILE 119 - QB GLU- 114 9.21 +/- 0.71 0.205% * 0.2137% (0.62 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QB GLU- 114 10.15 +/- 0.72 0.121% * 0.2760% (0.81 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QB GLU- 114 11.76 +/- 0.46 0.048% * 0.0654% (0.19 1.00 0.02 0.02) = 0.000% QB ALA 20 - QB GLU- 114 17.89 +/- 0.60 0.004% * 0.3297% (0.96 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QB GLU- 114 21.14 +/- 0.81 0.001% * 0.2004% (0.59 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 3 structures by 0.36 A, kept. Peak 3243 (4.12, 1.46, 42.01 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 6.24, residual support = 229.8: O T HA LEU 115 - HB3 LEU 115 2.23 +/- 0.02 99.753% * 97.8960% (0.92 10.00 6.24 229.83) = 99.999% kept T HA GLU- 114 - HB3 LEU 115 6.51 +/- 0.05 0.159% * 0.4755% (0.45 10.00 0.02 16.89) = 0.001% T HA ARG+ 54 - HB3 LEU 115 11.26 +/- 0.45 0.006% * 0.8858% (0.84 10.00 0.02 0.02) = 0.000% HA ALA 34 - HB3 LEU 40 8.43 +/- 0.42 0.036% * 0.0100% (0.09 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 40 8.83 +/- 1.09 0.034% * 0.0075% (0.07 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HB3 LEU 40 15.37 +/- 0.42 0.001% * 0.1149% (0.11 10.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 40 11.74 +/- 1.02 0.006% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 115 16.84 +/- 0.56 0.001% * 0.0770% (0.73 1.00 0.02 0.02) = 0.000% T HA GLU- 114 - HB3 LEU 40 18.22 +/- 0.34 0.000% * 0.0558% (0.05 10.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 115 20.02 +/- 0.91 0.000% * 0.0643% (0.61 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB3 LEU 115 21.32 +/- 0.56 0.000% * 0.0849% (0.80 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 40 15.62 +/- 0.74 0.001% * 0.0118% (0.11 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 115 22.27 +/- 0.75 0.000% * 0.1003% (0.95 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HB3 LEU 40 23.77 +/- 0.81 0.000% * 0.1039% (0.10 10.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 40 13.16 +/- 0.23 0.002% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 115 19.97 +/- 0.56 0.000% * 0.0327% (0.31 1.00 0.02 0.02) = 0.000% T HA THR 26 - HB3 LEU 40 19.20 +/- 0.69 0.000% * 0.0218% (0.02 10.00 0.02 0.02) = 0.000% HA THR 26 - HB3 LEU 115 24.71 +/- 0.38 0.000% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 115 27.35 +/- 0.57 0.000% * 0.0236% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 40 23.79 +/- 0.53 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.32 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 = 5.98, residual support = 229.8: O T QD1 LEU 115 - HB3 LEU 115 2.65 +/- 0.34 99.982% * 99.7570% (0.87 10.00 5.98 229.83) = 100.000% kept QG1 VAL 75 - HB3 LEU 115 13.10 +/- 1.07 0.010% * 0.1127% (0.98 1.00 0.02 0.02) = 0.000% T QD1 LEU 115 - HB3 LEU 40 15.29 +/- 0.82 0.003% * 0.1170% (0.10 10.00 0.02 0.02) = 0.000% QG1 VAL 75 - HB3 LEU 40 14.85 +/- 1.04 0.004% * 0.0132% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 7.17, residual support = 229.8: O T QD2 LEU 115 - HB3 LEU 115 2.40 +/- 0.27 93.583% * 98.9032% (0.45 10.00 7.17 229.83) = 99.996% kept QD1 LEU 63 - HB3 LEU 115 5.16 +/- 0.70 1.665% * 0.1766% (0.80 1.00 0.02 0.02) = 0.003% QD2 LEU 63 - HB3 LEU 115 6.72 +/- 0.88 0.364% * 0.2036% (0.92 1.00 0.02 0.02) = 0.001% QD1 LEU 104 - HB3 LEU 40 4.72 +/- 0.82 3.705% * 0.0058% (0.03 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 40 6.57 +/- 0.39 0.256% * 0.0097% (0.04 1.00 0.02 19.68) = 0.000% QD2 LEU 63 - HB3 LEU 40 8.11 +/- 1.05 0.095% * 0.0239% (0.11 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 40 6.99 +/- 0.67 0.225% * 0.0058% (0.03 1.00 0.02 8.11) = 0.000% QD1 LEU 63 - HB3 LEU 40 8.78 +/- 0.71 0.046% * 0.0207% (0.09 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB3 LEU 40 9.31 +/- 0.40 0.033% * 0.0207% (0.09 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 115 11.98 +/- 0.54 0.009% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB3 LEU 115 14.55 +/- 0.62 0.003% * 0.1766% (0.80 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 115 13.55 +/- 0.55 0.004% * 0.0828% (0.38 1.00 0.02 0.02) = 0.000% T QD2 LEU 115 - HB3 LEU 40 13.78 +/- 0.77 0.003% * 0.1160% (0.05 10.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 LEU 115 12.82 +/- 0.50 0.005% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 115 17.07 +/- 0.78 0.001% * 0.0907% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 115 17.20 +/- 1.24 0.001% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 40 16.69 +/- 0.84 0.001% * 0.0106% (0.05 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 40 17.63 +/- 1.15 0.001% * 0.0058% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 3246 (8.17, 1.46, 42.01 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 7.69, residual support = 96.2: HN GLN 116 - HB3 LEU 115 4.09 +/- 0.14 60.342% * 69.2503% (0.98 7.95 100.58) = 94.925% kept HN GLU- 114 - HB3 LEU 115 5.86 +/- 0.14 7.186% * 25.3286% (0.84 3.41 16.89) = 4.135% kept HN THR 118 - HB3 LEU 115 5.83 +/- 0.35 7.873% * 5.1652% (0.80 0.73 0.02) = 0.924% HN PHE 60 - HB3 LEU 115 6.19 +/- 0.53 5.649% * 0.1006% (0.57 0.02 0.02) = 0.013% HN LEU 71 - HB3 LEU 40 5.45 +/- 1.07 18.874% * 0.0093% (0.05 0.02 0.02) = 0.004% HN LEU 71 - HB3 LEU 115 16.90 +/- 0.52 0.012% * 0.0796% (0.45 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 40 14.93 +/- 0.39 0.026% * 0.0167% (0.09 0.02 0.02) = 0.000% HN PHE 60 - HB3 LEU 40 15.03 +/- 0.61 0.024% * 0.0118% (0.07 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 40 17.63 +/- 0.33 0.009% * 0.0204% (0.12 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 40 19.98 +/- 0.33 0.004% * 0.0174% (0.10 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.10 A, kept. Peak 3247 (8.40, 1.46, 42.01 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 7.32, residual support = 229.8: O HN LEU 115 - HB3 LEU 115 3.37 +/- 0.05 97.876% * 99.5698% (0.90 7.32 229.83) = 99.998% kept HN ASP- 113 - HB3 LEU 115 6.60 +/- 0.23 1.786% * 0.0844% (0.28 0.02 0.02) = 0.002% HN PHE 97 - HB3 LEU 115 10.48 +/- 0.52 0.116% * 0.2721% (0.90 0.02 0.02) = 0.000% HN PHE 97 - HB3 LEU 40 9.49 +/- 0.67 0.217% * 0.0319% (0.11 0.02 1.73) = 0.000% HN LEU 115 - HB3 LEU 40 18.05 +/- 0.38 0.004% * 0.0319% (0.11 0.02 0.02) = 0.000% HN ASP- 113 - HB3 LEU 40 21.72 +/- 0.35 0.001% * 0.0099% (0.03 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.24 A, kept. Peak 3248 (3.47, 1.98, 42.01 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 0.75, residual support = 2.24: T HA LYS+ 112 - HB2 LEU 115 2.95 +/- 0.40 99.949% * 99.6055% (0.69 10.00 0.75 2.24) = 100.000% kept HB2 HIS 122 - HB2 LEU 115 12.86 +/- 0.79 0.027% * 0.1590% (0.41 1.00 0.02 0.02) = 0.000% HB THR 46 - HB2 LEU 115 12.55 +/- 0.41 0.023% * 0.0765% (0.20 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB2 LEU 115 25.11 +/- 0.96 0.000% * 0.1590% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.03 A, kept. Peak 3249 (7.33, 1.98, 42.01 ppm): 7 chemical-shift based assignments, quality = 0.967, support = 1.46, residual support = 5.71: QE PHE 95 - HB2 LEU 115 3.80 +/- 0.70 83.873% * 58.4709% (0.98 1.50 6.40) = 88.616% kept QD PHE 55 - HB2 LEU 115 5.35 +/- 0.40 16.068% * 39.2072% (0.87 1.14 0.35) = 11.384% kept HN LEU 67 - HB2 LEU 115 14.83 +/- 0.69 0.032% * 0.5145% (0.65 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 LEU 115 16.22 +/- 0.45 0.018% * 0.2455% (0.31 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LEU 115 19.39 +/- 0.42 0.006% * 0.6369% (0.80 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 115 23.44 +/- 0.56 0.002% * 0.7676% (0.97 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 LEU 115 23.13 +/- 1.35 0.002% * 0.1574% (0.20 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 5 structures by 0.28 A, kept. Peak 3250 (8.18, 1.98, 42.01 ppm): 5 chemical-shift based assignments, quality = 0.774, support = 7.4, residual support = 95.7: HN GLN 116 - HB2 LEU 115 3.49 +/- 0.17 75.205% * 81.1833% (0.80 7.61 100.58) = 94.173% kept HN GLU- 114 - HB2 LEU 115 4.41 +/- 0.36 20.703% * 18.1942% (0.34 4.00 16.89) = 5.810% kept HN THR 118 - HB2 LEU 115 5.88 +/- 0.27 3.314% * 0.2612% (0.98 0.02 0.02) = 0.013% HN PHE 60 - HB2 LEU 115 7.61 +/- 0.51 0.777% * 0.2612% (0.98 0.02 0.02) = 0.003% HN GLU- 15 - HB2 LEU 115 24.10 +/- 0.78 0.001% * 0.1000% (0.38 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.15 A, kept. Peak 3251 (8.40, 1.98, 42.01 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 7.38, residual support = 229.8: O HN LEU 115 - HB2 LEU 115 2.12 +/- 0.24 99.378% * 99.6462% (0.90 7.38 229.83) = 99.999% kept HN ASP- 113 - HB2 LEU 115 4.99 +/- 0.34 0.616% * 0.0837% (0.28 0.02 0.02) = 0.001% HN PHE 97 - HB2 LEU 115 11.57 +/- 0.45 0.006% * 0.2701% (0.90 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.01 A, kept. Peak 3252 (8.17, 4.12, 59.41 ppm): 15 chemical-shift based assignments, quality = 0.593, support = 5.97, residual support = 73.3: O HN GLN 116 - HA LEU 115 3.61 +/- 0.03 12.402% * 55.7016% (0.82 7.56 100.58) = 60.841% kept O HN GLU- 114 - HA GLU- 114 2.82 +/- 0.04 54.713% * 6.2542% (0.19 3.64 37.89) = 30.138% kept HN GLU- 114 - HA LEU 115 5.08 +/- 0.11 1.623% * 29.1610% (0.70 4.64 16.89) = 4.169% kept HN GLN 116 - HA GLU- 114 4.43 +/- 0.33 4.064% * 6.2124% (0.22 3.08 0.52) = 2.224% kept HN THR 118 - HA GLU- 114 3.62 +/- 0.46 15.998% * 1.1916% (0.18 0.72 0.34) = 1.679% kept HN THR 118 - HA LEU 115 3.80 +/- 0.32 10.997% * 0.9789% (0.67 0.16 0.02) = 0.948% HN PHE 60 - HA LEU 115 7.83 +/- 0.59 0.133% * 0.0851% (0.47 0.02 0.02) = 0.001% HN PHE 60 - HA ARG+ 54 9.00 +/- 0.36 0.053% * 0.0477% (0.27 0.02 0.02) = 0.000% HN GLN 116 - HA ARG+ 54 13.91 +/- 0.34 0.004% * 0.0826% (0.46 0.02 0.02) = 0.000% HN GLU- 114 - HA ARG+ 54 14.87 +/- 0.40 0.003% * 0.0704% (0.39 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 12.51 +/- 0.52 0.007% * 0.0233% (0.13 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 16.76 +/- 0.44 0.001% * 0.0674% (0.37 0.02 0.02) = 0.000% HN THR 118 - HA ARG+ 54 17.00 +/- 0.32 0.001% * 0.0675% (0.37 0.02 0.02) = 0.000% HN LEU 71 - HA ARG+ 54 21.95 +/- 0.60 0.000% * 0.0378% (0.21 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 20.59 +/- 0.45 0.000% * 0.0184% (0.10 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 3253 (8.40, 4.12, 59.41 ppm): 9 chemical-shift based assignments, quality = 0.731, support = 7.84, residual support = 222.6: O HN LEU 115 - HA LEU 115 2.77 +/- 0.04 80.458% * 85.0405% (0.75 7.94 229.83) = 96.594% kept O HN LEU 115 - HA GLU- 114 3.60 +/- 0.02 16.835% * 14.3248% (0.20 4.89 16.89) = 3.404% kept HN ASP- 113 - HA GLU- 114 5.07 +/- 0.11 2.168% * 0.0182% (0.06 0.02 20.40) = 0.001% HN ASP- 113 - HA LEU 115 6.56 +/- 0.15 0.461% * 0.0664% (0.23 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 9.42 +/- 0.36 0.054% * 0.2142% (0.75 0.02 0.02) = 0.000% HN LEU 115 - HA ARG+ 54 13.33 +/- 0.35 0.007% * 0.1201% (0.42 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 11.97 +/- 0.40 0.013% * 0.0586% (0.20 0.02 0.02) = 0.000% HN ASP- 113 - HA ARG+ 54 13.91 +/- 0.40 0.005% * 0.0372% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA ARG+ 54 18.92 +/- 0.56 0.001% * 0.1201% (0.42 0.02 0.02) = 0.000% Distance limit 3.22 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 = 7.32, residual support = 229.8: HN LEU 115 - HG LEU 115 3.25 +/- 0.59 92.072% * 99.4310% (0.78 7.32 229.83) = 99.993% kept HN ASP- 113 - HG LEU 115 5.10 +/- 0.72 7.124% * 0.0842% (0.24 0.02 0.02) = 0.007% HN PHE 97 - HG LEU 40 7.90 +/- 0.36 0.755% * 0.0923% (0.26 0.02 1.73) = 0.001% HN PHE 97 - HG LEU 115 12.87 +/- 0.68 0.038% * 0.2717% (0.78 0.02 0.02) = 0.000% HN LEU 115 - HG LEU 40 16.42 +/- 0.32 0.008% * 0.0923% (0.26 0.02 0.02) = 0.000% HN ASP- 113 - HG LEU 40 20.14 +/- 0.31 0.002% * 0.0286% (0.08 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.09 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 10.51 +/- 0.81 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 3.71 A violated in 20 structures by 6.80 A, eliminated. Peak unassigned. Peak 3256 (7.32, 0.43, 25.13 ppm): 6 chemical-shift based assignments, quality = 0.72, support = 1.05, residual support = 3.95: QE PHE 95 - QD1 LEU 115 3.53 +/- 0.82 38.758% * 67.6757% (0.57 1.50 6.40) = 59.511% kept QD PHE 55 - QD1 LEU 115 3.43 +/- 1.08 61.187% * 29.1649% (0.95 0.39 0.35) = 40.488% kept HN LEU 67 - QD1 LEU 115 11.74 +/- 0.81 0.049% * 0.3154% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - QD1 LEU 115 16.85 +/- 0.99 0.004% * 1.5623% (0.98 0.02 0.02) = 0.000% HN THR 23 - QD1 LEU 115 19.97 +/- 0.99 0.001% * 0.8385% (0.53 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 115 19.76 +/- 1.11 0.001% * 0.4431% (0.28 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 3 structures by 0.22 A, kept. Peak 3257 (7.19, 0.43, 25.13 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.25, residual support = 17.1: QD PHE 59 - QD1 LEU 115 3.18 +/- 0.63 99.934% * 97.4842% (0.95 2.25 17.10) = 99.999% kept HH2 TRP 49 - QD1 LEU 115 12.32 +/- 1.30 0.057% * 0.7652% (0.84 0.02 0.02) = 0.000% HE21 GLN 30 - QD1 LEU 115 17.37 +/- 1.08 0.006% * 0.8841% (0.97 0.02 0.02) = 0.000% HD1 TRP 27 - QD1 LEU 115 19.38 +/- 1.16 0.003% * 0.8666% (0.95 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 1 structures by 0.14 A, kept. Peak 3258 (7.03, 0.59, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 0.02, residual support = 6.4: QD PHE 95 - QD2 LEU 115 4.21 +/- 0.24 99.830% * 75.7271% (0.84 0.02 6.40) = 99.946% kept HN ALA 47 - QD2 LEU 115 12.33 +/- 0.44 0.170% * 24.2729% (0.27 0.02 0.02) = 0.054% Distance limit 3.33 A violated in 18 structures by 0.88 A, eliminated. Peak unassigned. Peak 3259 (7.25, 0.59, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 1.75, residual support = 17.1: QE PHE 59 - QD2 LEU 115 3.29 +/- 0.63 59.909% * 77.6629% (0.89 1.98 17.10) = 84.657% kept HN PHE 59 - QD2 LEU 115 3.68 +/- 0.71 39.665% * 21.2547% (0.93 0.52 17.10) = 15.340% kept HN HIS 122 - QD2 LEU 115 7.86 +/- 0.86 0.313% * 0.3815% (0.43 0.02 0.02) = 0.002% HN LYS+ 66 - QD2 LEU 115 9.27 +/- 0.91 0.111% * 0.3815% (0.43 0.02 0.02) = 0.001% HH2 TRP 87 - QD2 LEU 115 16.86 +/- 0.42 0.003% * 0.3194% (0.36 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.16 A, kept. Peak 3260 (1.01, 4.01, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.607, support = 3.95, residual support = 14.5: T QD1 ILE 119 - HA GLN 116 3.03 +/- 0.35 99.719% * 99.5742% (0.61 10.00 3.95 14.46) = 100.000% kept QD1 LEU 67 - HA GLN 116 10.15 +/- 1.95 0.157% * 0.0560% (0.34 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA GLN 116 11.84 +/- 0.36 0.035% * 0.0616% (0.38 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA GLN 116 11.15 +/- 0.22 0.048% * 0.0325% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA GLN 116 13.05 +/- 0.33 0.018% * 0.0507% (0.31 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA GLN 116 13.04 +/- 0.37 0.019% * 0.0409% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA GLN 116 19.36 +/- 0.66 0.002% * 0.1553% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA GLN 116 17.21 +/- 0.95 0.004% * 0.0288% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.08 A, kept. Peak 3261 (0.59, 4.01, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 6.31, residual support = 100.6: QD2 LEU 115 - HA GLN 116 2.56 +/- 0.68 96.242% * 98.5644% (0.92 6.31 100.58) = 99.991% kept QD1 LEU 63 - HA GLN 116 5.95 +/- 0.50 1.767% * 0.3317% (0.98 0.02 0.02) = 0.006% QD2 LEU 63 - HA GLN 116 5.94 +/- 0.76 1.963% * 0.1517% (0.45 0.02 0.02) = 0.003% QD1 LEU 104 - HA GLN 116 12.34 +/- 0.54 0.023% * 0.2325% (0.69 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLN 116 16.75 +/- 0.52 0.003% * 0.3317% (0.98 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLN 116 20.56 +/- 0.78 0.001% * 0.3035% (0.90 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLN 116 21.08 +/- 0.42 0.001% * 0.0844% (0.25 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 1 structures by 0.08 A, kept. Peak 3262 (7.93, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 2.53, residual support = 14.5: HN ILE 119 - HA GLN 116 3.33 +/- 0.13 99.995% * 97.1869% (0.57 2.53 14.46) = 100.000% kept HN CYS 21 - HA GLN 116 21.24 +/- 0.42 0.002% * 1.3114% (0.97 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 116 20.34 +/- 0.45 0.002% * 0.4635% (0.34 0.02 0.02) = 0.000% HN LYS+ 33 - HA GLN 116 25.88 +/- 0.52 0.000% * 0.7693% (0.57 0.02 0.02) = 0.000% HN SER 37 - HA GLN 116 25.30 +/- 0.40 0.001% * 0.2689% (0.20 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.02 A, kept. Peak 3263 (8.17, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.977, support = 6.95, residual support = 111.7: O HN GLN 116 - HA GLN 116 2.79 +/- 0.05 94.627% * 74.8922% (0.98 7.02 113.56) = 98.345% kept HN THR 118 - HA GLN 116 4.60 +/- 0.21 4.823% * 24.7053% (0.80 2.84 0.02) = 1.654% kept HN GLU- 114 - HA GLN 116 6.86 +/- 0.16 0.438% * 0.1818% (0.84 0.02 0.52) = 0.001% HN PHE 60 - HA GLN 116 8.80 +/- 0.55 0.109% * 0.1232% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA GLN 116 17.44 +/- 0.46 0.002% * 0.0976% (0.45 0.02 0.02) = 0.000% Distance limit 3.32 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 3.31 +/- 0.41 99.433% * 66.5564% (0.49 1.00 0.75 1.50) = 99.955% kept HA ILE 56 - HB2 GLN 116 8.64 +/- 0.38 0.421% * 3.5189% (0.97 1.00 0.02 0.02) = 0.022% T HA PRO 58 - HB2 GLN 116 11.35 +/- 0.75 0.087% * 14.9903% (0.41 10.00 0.02 0.02) = 0.020% HA LEU 123 - HB2 GLN 116 12.12 +/- 0.53 0.053% * 3.6382% (1.00 1.00 0.02 0.02) = 0.003% HA LYS+ 99 - HB2 GLN 116 20.05 +/- 0.46 0.002% * 3.0456% (0.84 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 GLN 116 20.00 +/- 0.35 0.002% * 2.0644% (0.57 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 GLN 116 27.10 +/- 0.53 0.000% * 3.4492% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 GLN 116 24.13 +/- 0.48 0.001% * 1.3685% (0.38 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 116 30.06 +/- 1.23 0.000% * 1.3685% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.04 A, kept. Peak 3265 (0.57, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 0.448, support = 7.03, residual support = 100.6: QD2 LEU 115 - HB2 GLN 116 3.46 +/- 0.52 98.254% * 97.5379% (0.45 7.03 100.58) = 99.990% kept QD2 LEU 63 - HB2 GLN 116 8.31 +/- 0.78 0.851% * 0.5712% (0.92 0.02 0.02) = 0.005% QD1 LEU 63 - HB2 GLN 116 8.10 +/- 0.53 0.836% * 0.4955% (0.80 0.02 0.02) = 0.004% QD1 LEU 104 - HB2 GLN 116 14.25 +/- 0.50 0.028% * 0.1378% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 GLN 116 18.69 +/- 0.54 0.005% * 0.4955% (0.80 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 GLN 116 15.78 +/- 0.40 0.014% * 0.1378% (0.22 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 GLN 116 17.28 +/- 0.45 0.008% * 0.2322% (0.38 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 GLN 116 21.89 +/- 0.74 0.002% * 0.2544% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 GLN 116 22.03 +/- 1.25 0.002% * 0.1378% (0.22 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.07 A, kept. Peak 3266 (0.59, 2.54, 34.75 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.66, residual support = 100.6: QD2 LEU 115 - HG2 GLN 116 2.77 +/- 0.54 98.546% * 98.7361% (1.00 6.66 100.58) = 99.998% kept QD1 LEU 63 - HG2 GLN 116 6.99 +/- 0.67 0.658% * 0.2477% (0.84 0.02 0.02) = 0.002% QD2 LEU 63 - HG2 GLN 116 6.89 +/- 0.95 0.781% * 0.0739% (0.25 0.02 0.02) = 0.001% QD1 LEU 104 - HG2 GLN 116 13.79 +/- 0.40 0.011% * 0.2659% (0.90 0.02 0.02) = 0.000% QD1 LEU 73 - HG2 GLN 116 17.80 +/- 0.58 0.002% * 0.2477% (0.84 0.02 0.02) = 0.000% QD2 LEU 80 - HG2 GLN 116 21.44 +/- 0.91 0.001% * 0.2958% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG2 GLN 116 22.16 +/- 0.50 0.001% * 0.1329% (0.45 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.04 A, kept. Peak 3267 (7.40, 2.54, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 4.09, residual support = 113.6: O HE21 GLN 116 - HG2 GLN 116 2.50 +/- 0.17 98.581% * 98.3957% (0.65 4.09 113.56) = 99.997% kept HN ALA 120 - HG2 GLN 116 5.32 +/- 0.46 1.394% * 0.2066% (0.28 0.02 0.74) = 0.003% HN ALA 57 - HG2 GLN 116 10.39 +/- 0.86 0.025% * 0.5395% (0.73 0.02 0.02) = 0.000% HE21 GLN 90 - HG2 GLN 116 24.71 +/- 2.44 0.000% * 0.7282% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HG2 GLN 116 28.69 +/- 1.09 0.000% * 0.1301% (0.18 0.02 0.02) = 0.000% Distance limit 3.79 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 = 7.06, residual support = 113.5: HN GLN 116 - HG2 GLN 116 3.61 +/- 0.22 94.839% * 99.0623% (0.80 7.06 113.56) = 99.984% kept HN THR 118 - HG2 GLN 116 6.40 +/- 0.53 3.347% * 0.3434% (0.98 0.02 0.02) = 0.012% HN PHE 60 - HG2 GLN 116 9.19 +/- 1.01 0.491% * 0.3434% (0.98 0.02 0.02) = 0.002% HN GLU- 114 - HG2 GLN 116 7.51 +/- 0.70 1.321% * 0.1195% (0.34 0.02 0.52) = 0.002% HN GLU- 15 - HG2 GLN 116 23.50 +/- 1.09 0.001% * 0.1315% (0.38 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.03 A, kept. Peak 3269 (7.34, 2.37, 29.51 ppm): 8 chemical-shift based assignments, quality = 0.607, support = 0.0199, residual support = 0.0199: QE PHE 95 - HB2 GLN 116 8.04 +/- 0.56 41.018% * 15.3326% (0.76 0.02 0.02) = 60.061% kept QD PHE 55 - HB2 GLN 116 7.55 +/- 0.41 57.738% * 6.8436% (0.34 0.02 0.02) = 37.735% kept HN LEU 67 - HB2 GLN 116 15.00 +/- 0.55 0.984% * 20.0629% (1.00 0.02 0.02) = 1.885% kept HD1 TRP 49 - HB2 GLN 116 20.95 +/- 0.29 0.127% * 16.7579% (0.84 0.02 0.02) = 0.203% HD2 HIS 22 - HB2 GLN 116 27.17 +/- 1.21 0.028% * 13.7814% (0.69 0.02 0.02) = 0.037% HN THR 23 - HB2 GLN 116 27.85 +/- 0.47 0.023% * 16.0651% (0.80 0.02 0.02) = 0.036% HE3 TRP 27 - HB2 GLN 116 23.41 +/- 0.30 0.065% * 5.5782% (0.28 0.02 0.02) = 0.035% HD21 ASN 35 - HB2 GLN 116 29.47 +/- 1.09 0.017% * 5.5782% (0.28 0.02 0.02) = 0.009% Distance limit 3.66 A violated in 20 structures by 3.21 A, eliminated. Peak unassigned. Peak 3270 (8.17, 2.37, 29.51 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 7.64, residual support = 113.6: O HN GLN 116 - HB2 GLN 116 2.06 +/- 0.04 99.328% * 99.2967% (0.98 7.64 113.56) = 99.999% kept HN GLU- 114 - HB2 GLN 116 5.29 +/- 0.26 0.379% * 0.2216% (0.84 0.02 0.52) = 0.001% HN THR 118 - HB2 GLN 116 5.49 +/- 0.15 0.286% * 0.2125% (0.80 0.02 0.02) = 0.001% HN PHE 60 - HB2 GLN 116 10.50 +/- 0.59 0.006% * 0.1502% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HB2 GLN 116 20.22 +/- 0.45 0.000% * 0.1190% (0.45 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 3271 (8.67, 2.37, 29.51 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.86, residual support = 28.2: HN SER 117 - HB2 GLN 116 3.09 +/- 0.17 99.999% * 99.5579% (0.98 4.86 28.23) = 100.000% kept HN GLY 16 - HB2 GLN 116 22.07 +/- 0.56 0.001% * 0.3491% (0.84 0.02 0.02) = 0.000% HN SER 82 - HB2 GLN 116 28.33 +/- 0.46 0.000% * 0.0930% (0.22 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.01 A, kept. Peak 3272 (8.67, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.86, residual support = 28.2: O HN SER 117 - HA GLN 116 3.62 +/- 0.01 99.995% * 99.5579% (0.98 4.86 28.23) = 100.000% kept HN GLY 16 - HA GLN 116 19.41 +/- 0.55 0.004% * 0.3491% (0.84 0.02 0.02) = 0.000% HN SER 82 - HA GLN 116 27.23 +/- 0.41 0.001% * 0.0930% (0.22 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 3273 (1.48, 4.24, 61.69 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 2.56, residual support = 6.97: T QB ALA 120 - HA SER 117 2.92 +/- 0.20 93.359% * 99.2618% (0.92 10.00 2.56 6.97) = 99.998% kept HD2 LYS+ 121 - HA SER 117 5.63 +/- 1.67 6.033% * 0.0188% (0.18 1.00 0.02 0.02) = 0.001% HG LEU 115 - HA SER 117 7.58 +/- 0.88 0.414% * 0.0993% (0.92 1.00 0.02 1.61) = 0.000% HB3 LEU 115 - HA SER 117 8.40 +/- 0.16 0.177% * 0.0404% (0.38 1.00 0.02 1.61) = 0.000% HG LEU 67 - HA SER 117 15.35 +/- 2.36 0.006% * 0.0523% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA SER 117 16.64 +/- 0.35 0.003% * 0.1075% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA SER 117 15.51 +/- 0.54 0.005% * 0.0404% (0.38 1.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA SER 117 23.76 +/- 0.30 0.000% * 0.2990% (0.28 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA SER 117 18.00 +/- 0.76 0.002% * 0.0239% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA SER 117 20.84 +/- 0.72 0.001% * 0.0566% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.02 A, kept. Peak 3274 (7.40, 4.24, 61.69 ppm): 5 chemical-shift based assignments, quality = 0.518, support = 1.72, residual support = 20.8: HE21 GLN 116 - HA SER 117 4.54 +/- 0.76 28.076% * 80.8092% (0.65 2.10 28.23) = 65.051% kept HN ALA 120 - HA SER 117 3.70 +/- 0.16 71.907% * 16.9513% (0.28 1.02 6.97) = 34.948% kept HN ALA 57 - HA SER 117 15.10 +/- 0.69 0.015% * 0.8643% (0.73 0.02 0.02) = 0.000% HE21 GLN 90 - HA SER 117 25.35 +/- 3.20 0.001% * 1.1667% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HA SER 117 27.87 +/- 1.03 0.000% * 0.2085% (0.18 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 A, kept. Peak 3275 (8.68, 4.24, 61.69 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 3.63, residual support = 17.7: O HN SER 117 - HA SER 117 2.72 +/- 0.03 100.000% * 99.4778% (0.57 3.63 17.66) = 100.000% kept HN GLY 16 - HA SER 117 22.51 +/- 0.67 0.000% * 0.3305% (0.34 0.02 0.02) = 0.000% HN ALA 20 - HA SER 117 25.44 +/- 0.43 0.000% * 0.1917% (0.20 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.214, support = 0.0192, residual support = 0.0192: HN LYS+ 81 - QB SER 85 6.82 +/- 0.16 64.306% * 3.4992% (0.12 0.02 0.02) = 48.843% kept QD PHE 55 - QB SER 117 10.06 +/- 0.31 6.387% * 14.4446% (0.49 0.02 0.02) = 20.025% kept QE PHE 95 - QB SER 117 8.90 +/- 0.62 14.030% * 4.5788% (0.15 0.02 0.02) = 13.944% kept HN LYS+ 81 - QB SER 48 10.29 +/- 0.51 5.696% * 5.8981% (0.20 0.02 0.02) = 7.293% kept QD PHE 60 - QB SER 117 12.18 +/- 0.79 2.139% * 12.2000% (0.41 0.02 0.02) = 5.665% kept QD PHE 60 - QB SER 48 13.13 +/- 0.64 1.354% * 3.1728% (0.11 0.02 0.02) = 0.932% HE3 TRP 27 - QB SER 85 12.78 +/- 0.40 1.513% * 2.5923% (0.09 0.02 0.02) = 0.851% QD PHE 55 - QB SER 48 13.91 +/- 0.72 0.951% * 3.7566% (0.13 0.02 0.02) = 0.775% QE PHE 95 - QB SER 48 12.47 +/- 0.58 1.817% * 1.1908% (0.04 0.02 0.02) = 0.470% HE3 TRP 27 - QB SER 48 15.67 +/- 0.69 0.459% * 4.3694% (0.15 0.02 0.02) = 0.436% HE3 TRP 27 - QB SER 117 20.90 +/- 0.37 0.079% * 16.8009% (0.57 0.02 0.02) = 0.286% QD PHE 60 - QB SER 85 15.87 +/- 0.49 0.411% * 1.8824% (0.06 0.02 0.02) = 0.168% HN LYS+ 81 - QB SER 117 24.81 +/- 0.45 0.028% * 22.6789% (0.76 0.02 0.02) = 0.138% QE PHE 95 - QB SER 85 14.55 +/- 0.41 0.691% * 0.7065% (0.02 0.02 0.02) = 0.106% QD PHE 55 - QB SER 85 19.10 +/- 0.76 0.139% * 2.2287% (0.08 0.02 0.02) = 0.067% Distance limit 3.74 A violated in 20 structures by 2.68 A, eliminated. Peak unassigned. Peak 3280 (0.23, 3.88, 68.07 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.69, residual support = 34.6: O T QG2 THR 118 - HB THR 118 2.17 +/- 0.01 100.000% *100.0000% (0.98 10.00 3.69 34.59) = 100.000% kept Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 3281 (1.10, 3.88, 68.07 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 1.74, residual support = 6.8: QG1 VAL 107 - HB THR 118 1.73 +/- 0.04 99.960% * 97.2598% (0.98 1.74 6.80) = 100.000% kept HG13 ILE 119 - HB THR 118 6.50 +/- 0.32 0.038% * 0.2536% (0.22 0.02 37.92) = 0.000% HD3 LYS+ 112 - HB THR 118 10.69 +/- 0.72 0.002% * 0.9515% (0.84 0.02 0.02) = 0.000% QG1 VAL 24 - HB THR 118 21.60 +/- 0.84 0.000% * 1.0516% (0.92 0.02 0.02) = 0.000% HB3 LEU 31 - HB THR 118 20.65 +/- 0.75 0.000% * 0.2840% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HB THR 118 20.35 +/- 0.38 0.000% * 0.1995% (0.18 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.462, support = 1.77, residual support = 9.44: QE PHE 59 - HB THR 118 3.88 +/- 0.25 96.330% * 52.4504% (0.45 1.80 9.65) = 97.065% kept HN HIS 122 - HB THR 118 6.91 +/- 0.25 3.363% * 45.3399% (0.92 0.76 2.36) = 2.929% kept HN PHE 59 - HB THR 118 10.35 +/- 0.33 0.293% * 1.0840% (0.84 0.02 9.65) = 0.006% HH2 TRP 87 - HB THR 118 16.95 +/- 0.61 0.015% * 1.1257% (0.87 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.10 A, kept. Peak 3283 (8.18, 3.88, 68.07 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.67, residual support = 34.6: O HN THR 118 - HB THR 118 1.98 +/- 0.03 99.607% * 98.6291% (0.98 3.67 34.59) = 99.999% kept HN GLN 116 - HB THR 118 5.34 +/- 0.30 0.278% * 0.4395% (0.80 0.02 0.02) = 0.001% HN GLU- 114 - HB THR 118 6.20 +/- 0.31 0.110% * 0.1872% (0.34 0.02 0.34) = 0.000% HN PHE 60 - HB THR 118 10.33 +/- 0.37 0.005% * 0.5381% (0.98 0.02 0.02) = 0.000% HN GLU- 15 - HB THR 118 24.15 +/- 0.84 0.000% * 0.2060% (0.38 0.02 0.02) = 0.000% Distance limit 3.35 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 = 3.69, residual support = 34.6: O T QG2 THR 118 - HA THR 118 2.95 +/- 0.08 100.000% *100.0000% (0.14 10.00 3.69 34.59) = 100.000% kept Distance limit 2.97 A violated in 0 structures by 0.02 A, kept. Peak 3286 (1.10, 3.69, 67.42 ppm): 6 chemical-shift based assignments, quality = 0.821, support = 2.0, residual support = 9.46: QG1 VAL 107 - HA THR 118 3.91 +/- 0.07 96.395% * 27.7045% (0.88 1.00 1.76 6.80) = 91.442% kept T HG13 ILE 119 - HA THR 118 6.83 +/- 0.23 3.491% * 71.5935% (0.20 10.00 4.56 37.92) = 8.557% kept HD3 LYS+ 112 - HA THR 118 12.44 +/- 0.95 0.104% * 0.2686% (0.75 1.00 0.02 0.02) = 0.001% QG1 VAL 24 - HA THR 118 22.86 +/- 0.83 0.002% * 0.2968% (0.83 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA THR 118 20.92 +/- 0.81 0.004% * 0.0802% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA THR 118 21.45 +/- 0.40 0.004% * 0.0563% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 2 structures by 0.53 A, kept. Peak 3287 (1.50, 3.69, 67.42 ppm): 10 chemical-shift based assignments, quality = 0.592, support = 2.07, residual support = 7.57: HD2 LYS+ 121 - HA THR 118 2.73 +/- 1.10 74.583% * 29.1915% (0.89 1.00 2.11 7.57) = 55.315% kept T HB3 LYS+ 121 - HA THR 118 3.56 +/- 0.24 25.272% * 69.5933% (0.22 10.00 2.02 7.57) = 44.685% kept HG LEU 104 - HA THR 118 9.97 +/- 0.31 0.050% * 0.0696% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA THR 118 9.68 +/- 0.24 0.069% * 0.0489% (0.16 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA THR 118 13.26 +/- 0.71 0.010% * 0.2027% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA THR 118 12.84 +/- 0.52 0.011% * 0.0621% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 118 17.35 +/- 0.48 0.002% * 0.2791% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA THR 118 18.29 +/- 0.69 0.001% * 0.2331% (0.75 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA THR 118 20.87 +/- 0.41 0.001% * 0.2766% (0.89 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA THR 118 17.63 +/- 0.78 0.002% * 0.0431% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.05 A, kept. Peak 3288 (2.05, 3.69, 67.42 ppm): 12 chemical-shift based assignments, quality = 0.684, support = 0.02, residual support = 37.8: T HB ILE 119 - HA THR 118 5.55 +/- 0.03 97.553% * 57.0728% (0.69 10.00 0.02 37.92) = 99.756% kept HB VAL 108 - HA THR 118 11.27 +/- 0.38 1.422% * 7.0645% (0.85 1.00 0.02 0.02) = 0.180% HB2 PRO 93 - HA THR 118 15.03 +/- 0.66 0.259% * 7.0645% (0.85 1.00 0.02 0.02) = 0.033% HG2 PRO 58 - HA THR 118 13.70 +/- 0.34 0.434% * 1.3079% (0.16 1.00 0.02 0.02) = 0.010% HB3 GLU- 100 - HA THR 118 18.14 +/- 0.28 0.080% * 5.1298% (0.62 1.00 0.02 0.02) = 0.007% HB2 ARG+ 54 - HA THR 118 20.10 +/- 0.36 0.043% * 7.3202% (0.88 1.00 0.02 0.02) = 0.006% HB2 GLN 30 - HA THR 118 21.11 +/- 0.67 0.033% * 5.7073% (0.69 1.00 0.02 0.02) = 0.003% HB3 PRO 68 - HA THR 118 18.26 +/- 1.43 0.089% * 1.1523% (0.14 1.00 0.02 0.02) = 0.002% HG3 PRO 52 - HA THR 118 19.35 +/- 0.73 0.055% * 1.3079% (0.16 1.00 0.02 0.02) = 0.001% HG3 GLN 30 - HA THR 118 23.10 +/- 0.84 0.019% * 3.3482% (0.40 1.00 0.02 0.02) = 0.001% HB2 GLU- 14 - HA THR 118 26.82 +/- 1.21 0.008% * 1.6626% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA THR 118 32.72 +/- 2.67 0.003% * 1.8622% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 20 structures by 1.83 A, eliminated. Peak unassigned. Peak 3289 (2.28, 3.69, 67.42 ppm): 8 chemical-shift based assignments, quality = 0.401, support = 0.0199, residual support = 37.8: T HG12 ILE 119 - HA THR 118 6.16 +/- 0.36 98.515% * 44.9828% (0.40 10.00 0.02 37.92) = 99.697% kept HB2 ASP- 44 - HA THR 118 14.05 +/- 0.45 0.762% * 9.4912% (0.85 1.00 0.02 0.02) = 0.163% HB3 PHE 72 - HA THR 118 15.51 +/- 0.83 0.426% * 8.7032% (0.78 1.00 0.02 0.02) = 0.083% QG GLN 90 - HA THR 118 19.22 +/- 1.60 0.133% * 8.0341% (0.72 1.00 0.02 0.02) = 0.024% QG GLU- 15 - HA THR 118 20.12 +/- 1.40 0.099% * 9.9446% (0.89 1.00 0.02 0.02) = 0.022% QG GLU- 14 - HA THR 118 23.56 +/- 1.29 0.037% * 9.2620% (0.83 1.00 0.02 0.02) = 0.008% QB MET 11 - HA THR 118 28.90 +/- 2.56 0.012% * 8.0341% (0.72 1.00 0.02 0.02) = 0.002% HB2 GLU- 29 - HA THR 118 26.52 +/- 0.56 0.017% * 1.5481% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 3.73 A violated in 20 structures by 2.43 A, eliminated. Peak unassigned. Peak 3290 (3.89, 3.69, 67.42 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.0, residual support = 34.6: O T HB THR 118 - HA THR 118 2.88 +/- 0.04 99.965% * 99.8099% (0.72 10.00 3.00 34.59) = 100.000% kept HA PHE 60 - HA THR 118 11.18 +/- 0.39 0.030% * 0.0218% (0.16 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 118 17.00 +/- 0.50 0.002% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 118 18.44 +/- 0.57 0.001% * 0.0347% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA THR 118 21.21 +/- 0.45 0.001% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% QB SER 13 - HA THR 118 25.61 +/- 1.50 0.000% * 0.0311% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.03 A, kept. Peak 3291 (7.19, 3.69, 67.42 ppm): 4 chemical-shift based assignments, quality = 0.845, support = 0.0199, residual support = 9.61: QD PHE 59 - HA THR 118 7.26 +/- 0.19 99.553% * 25.6201% (0.85 0.02 9.65) = 99.566% kept HE21 GLN 30 - HA THR 118 20.58 +/- 0.80 0.200% * 26.1376% (0.87 0.02 0.02) = 0.204% HH2 TRP 49 - HA THR 118 21.95 +/- 0.96 0.139% * 22.6222% (0.75 0.02 0.02) = 0.123% HD1 TRP 27 - HA THR 118 22.74 +/- 0.49 0.107% * 25.6201% (0.85 0.02 0.02) = 0.107% Distance limit 3.38 A violated in 20 structures by 3.88 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 6.76 +/- 0.23 99.817% * 43.4534% (0.47 0.02 0.02) = 99.866% kept HZ2 TRP 49 - HA THR 118 20.88 +/- 0.83 0.119% * 40.2018% (0.44 0.02 0.02) = 0.110% HE21 GLN 17 - HA THR 118 23.26 +/- 1.04 0.064% * 16.3448% (0.18 0.02 0.02) = 0.024% Distance limit 3.75 A violated in 20 structures by 3.01 A, eliminated. Peak unassigned. Peak 3293 (7.93, 3.69, 67.42 ppm): 5 chemical-shift based assignments, quality = 0.508, support = 5.9, residual support = 37.9: O HN ILE 119 - HA THR 118 3.58 +/- 0.03 99.989% * 98.7755% (0.51 5.90 37.92) = 100.000% kept HN ILE 89 - HA THR 118 18.16 +/- 0.56 0.006% * 0.2018% (0.31 0.02 0.02) = 0.000% HN CYS 21 - HA THR 118 21.71 +/- 0.40 0.002% * 0.5708% (0.87 0.02 0.02) = 0.000% HN LYS+ 33 - HA THR 118 23.62 +/- 0.64 0.001% * 0.3349% (0.51 0.02 0.02) = 0.000% HN SER 37 - HA THR 118 22.37 +/- 0.44 0.002% * 0.1170% (0.18 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.17 A, kept. Peak 3294 (8.20, 3.69, 67.42 ppm): 4 chemical-shift based assignments, quality = 0.508, support = 3.71, residual support = 34.6: O HN THR 118 - HA THR 118 2.83 +/- 0.03 99.520% * 98.1517% (0.51 3.71 34.59) = 99.999% kept HN GLN 116 - HA THR 118 6.94 +/- 0.14 0.462% * 0.2886% (0.28 0.02 0.02) = 0.001% HN PHE 60 - HA THR 118 12.00 +/- 0.23 0.017% * 0.7487% (0.72 0.02 0.02) = 0.000% HN GLU- 15 - HA THR 118 24.20 +/- 0.97 0.000% * 0.8110% (0.78 0.02 0.02) = 0.000% Distance limit 3.66 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 = 0.377, support = 3.02, residual support = 34.6: O T HA THR 118 - HB THR 118 2.88 +/- 0.04 97.083% * 73.7043% (0.38 10.00 3.00 34.59) = 98.983% kept HA ILE 119 - HB THR 118 5.21 +/- 0.11 2.841% * 25.8770% (0.53 1.00 5.01 37.92) = 1.017% kept HD3 PRO 58 - HB THR 118 11.79 +/- 0.41 0.022% * 0.0956% (0.49 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - HB THR 118 10.19 +/- 0.27 0.050% * 0.0303% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB THR 118 18.94 +/- 0.31 0.001% * 0.1501% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB THR 118 17.35 +/- 0.35 0.002% * 0.0546% (0.28 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB THR 118 22.47 +/- 0.46 0.000% * 0.0880% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.12 A, kept. Peak 3296 (1.11, 0.24, 20.84 ppm): 6 chemical-shift based assignments, quality = 0.509, support = 3.4, residual support = 7.15: QG1 VAL 107 - QG2 THR 118 1.66 +/- 0.05 99.418% * 33.4924% (0.51 3.37 6.80) = 98.874% kept HG13 ILE 119 - QG2 THR 118 4.00 +/- 0.29 0.579% * 65.5215% (0.62 5.44 37.92) = 1.126% kept HD3 LYS+ 112 - QG2 THR 118 9.59 +/- 0.84 0.003% * 0.3386% (0.87 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 THR 118 15.44 +/- 0.63 0.000% * 0.2548% (0.65 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 THR 118 16.85 +/- 0.67 0.000% * 0.3146% (0.80 0.02 0.02) = 0.000% QB ALA 20 - QG2 THR 118 13.91 +/- 0.43 0.000% * 0.0781% (0.20 0.02 0.02) = 0.000% Distance limit 3.11 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 = 0.252, support = 1.58, residual support = 4.9: T HB3 ASP- 105 - QG2 THR 118 3.14 +/- 0.43 93.765% * 81.1290% (0.25 10.00 1.58 4.92) = 98.783% kept QB LYS+ 106 - QG2 THR 118 5.11 +/- 0.26 5.680% * 16.4751% (0.51 1.00 1.57 2.75) = 1.215% kept HB ILE 56 - QG2 THR 118 8.89 +/- 0.38 0.242% * 0.3496% (0.85 1.00 0.02 0.02) = 0.001% HB3 PRO 58 - QG2 THR 118 10.85 +/- 0.45 0.069% * 0.2539% (0.62 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 THR 118 9.47 +/- 0.32 0.143% * 0.0823% (0.20 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG2 THR 118 12.57 +/- 0.42 0.028% * 0.3206% (0.78 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG2 THR 118 15.29 +/- 0.44 0.009% * 0.3567% (0.87 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 THR 118 16.03 +/- 0.47 0.007% * 0.3688% (0.89 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 THR 118 13.61 +/- 1.51 0.026% * 0.0731% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 THR 118 15.51 +/- 0.58 0.008% * 0.1657% (0.40 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 THR 118 14.79 +/- 0.80 0.012% * 0.0922% (0.22 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 THR 118 16.00 +/- 0.50 0.007% * 0.1387% (0.34 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 THR 118 17.20 +/- 0.34 0.004% * 0.1944% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.04 A, kept. Peak 3298 (2.25, 0.24, 20.84 ppm): 11 chemical-shift based assignments, quality = 0.583, support = 2.42, residual support = 13.3: T HB2 ASP- 105 - QG2 THR 118 2.87 +/- 0.44 59.144% * 66.6139% (0.51 10.00 1.58 4.92) = 74.743% kept HG12 ILE 119 - QG2 THR 118 3.10 +/- 0.43 40.720% * 32.6947% (0.80 1.00 4.89 37.92) = 25.257% kept HB2 ASP- 44 - QG2 THR 118 8.80 +/- 0.37 0.083% * 0.0559% (0.34 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - QG2 THR 118 10.52 +/- 0.71 0.028% * 0.0725% (0.44 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QG2 THR 118 13.59 +/- 0.40 0.006% * 0.1376% (0.83 1.00 0.02 0.02) = 0.000% QG GLN 90 - QG2 THR 118 13.85 +/- 1.11 0.006% * 0.0844% (0.51 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 THR 118 13.76 +/- 0.52 0.005% * 0.0414% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QG2 THR 118 15.14 +/- 1.12 0.004% * 0.0414% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 THR 118 19.64 +/- 0.52 0.001% * 0.1461% (0.88 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 THR 118 16.55 +/- 0.39 0.002% * 0.0508% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QG2 THR 118 17.66 +/- 1.12 0.001% * 0.0613% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.415, support = 4.36, residual support = 36.5: T HA ILE 119 - QG2 THR 118 2.96 +/- 0.11 49.317% * 58.2274% (0.47 10.00 4.85 37.92) = 57.752% kept O T HA THR 118 - QG2 THR 118 2.95 +/- 0.08 50.573% * 41.5367% (0.34 10.00 3.69 34.59) = 42.248% kept HD3 PRO 58 - QG2 THR 118 9.33 +/- 0.15 0.050% * 0.0539% (0.44 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - QG2 THR 118 9.33 +/- 0.18 0.050% * 0.0171% (0.14 1.00 0.02 0.02) = 0.000% HA VAL 75 - QG2 THR 118 14.34 +/- 0.26 0.004% * 0.0846% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 84 - QG2 THR 118 13.54 +/- 0.29 0.005% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 THR 118 18.53 +/- 0.43 0.001% * 0.0496% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.93 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 = 3.69, residual support = 34.6: O T HB THR 118 - QG2 THR 118 2.17 +/- 0.01 99.880% * 99.8099% (0.72 10.00 3.69 34.59) = 100.000% kept HA PHE 60 - QG2 THR 118 6.78 +/- 0.33 0.114% * 0.0218% (0.16 1.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 118 11.83 +/- 0.41 0.004% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 118 14.04 +/- 0.43 0.001% * 0.0347% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 118 16.27 +/- 0.36 0.001% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 118 19.66 +/- 1.25 0.000% * 0.0311% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.92 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 = 0.897, support = 0.985, residual support = 2.36: HD2 HIS 122 - QG2 THR 118 2.90 +/- 0.35 99.562% * 96.5036% (0.90 0.98 2.36) = 99.993% kept HE22 GLN 116 - QG2 THR 118 7.86 +/- 0.33 0.307% * 1.9553% (0.89 0.02 0.02) = 0.006% QD PHE 45 - QG2 THR 118 9.08 +/- 0.25 0.129% * 0.7355% (0.34 0.02 0.02) = 0.001% HE22 GLN 17 - QG2 THR 118 18.08 +/- 0.80 0.002% * 0.8056% (0.37 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.10 A, kept. Peak 3302 (7.19, 0.24, 20.84 ppm): 4 chemical-shift based assignments, quality = 0.848, support = 2.27, residual support = 9.65: QD PHE 59 - QG2 THR 118 3.91 +/- 0.11 99.922% * 97.5077% (0.85 2.27 9.65) = 99.999% kept HE21 GLN 30 - QG2 THR 118 14.63 +/- 0.64 0.038% * 0.8758% (0.87 0.02 0.02) = 0.000% HH2 TRP 49 - QG2 THR 118 16.21 +/- 0.84 0.021% * 0.7580% (0.75 0.02 0.02) = 0.000% HD1 TRP 27 - QG2 THR 118 16.43 +/- 0.41 0.018% * 0.8585% (0.85 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 6 structures by 0.56 A, kept. Peak 3303 (0.25, 3.69, 66.88 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 4.85, residual support = 37.9: T QG2 THR 118 - HA ILE 119 2.96 +/- 0.11 100.000% *100.0000% (0.57 10.00 4.85 37.92) = 100.000% kept Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 3304 (1.49, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 0.508, support = 0.0196, residual support = 25.4: QB ALA 120 - HA ILE 119 4.99 +/- 0.01 56.711% * 9.2332% (0.45 0.02 48.84) = 50.448% kept HD2 LYS+ 121 - HA ILE 119 5.57 +/- 0.88 35.603% * 12.4912% (0.61 0.02 1.13) = 42.846% kept HG LEU 115 - HA ILE 119 7.58 +/- 0.64 5.402% * 9.2332% (0.45 0.02 4.92) = 4.805% kept QD LYS+ 66 - HA ILE 119 9.38 +/- 0.69 1.453% * 5.1353% (0.25 0.02 0.02) = 0.719% HB3 LEU 40 - HA ILE 119 11.06 +/- 0.42 0.499% * 14.1465% (0.69 0.02 0.02) = 0.680% HG2 LYS+ 65 - HA ILE 119 12.68 +/- 0.52 0.230% * 14.1465% (0.69 0.02 0.02) = 0.314% HB2 LYS+ 74 - HA ILE 119 15.05 +/- 0.78 0.081% * 19.8751% (0.97 0.02 0.02) = 0.156% QG2 THR 26 - HA ILE 119 18.65 +/- 0.31 0.021% * 15.7389% (0.76 0.02 0.02) = 0.032% Distance limit 3.74 A violated in 14 structures by 0.77 A, eliminated. Peak unassigned. Peak 3305 (7.19, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.945, support = 0.02, residual support = 13.1: QD PHE 59 - HA ILE 119 4.91 +/- 0.19 99.925% * 25.6201% (0.95 0.02 13.11) = 99.926% kept HE21 GLN 30 - HA ILE 119 17.90 +/- 0.78 0.045% * 26.1376% (0.97 0.02 0.02) = 0.046% HD1 TRP 27 - HA ILE 119 21.50 +/- 0.50 0.015% * 25.6201% (0.95 0.02 0.02) = 0.015% HH2 TRP 49 - HA ILE 119 21.52 +/- 1.02 0.015% * 22.6222% (0.84 0.02 0.02) = 0.014% Distance limit 3.17 A violated in 20 structures by 1.74 A, eliminated. Peak unassigned. Peak 3306 (7.92, 3.69, 66.88 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 8.21, residual support = 248.8: O HN ILE 119 - HA ILE 119 2.78 +/- 0.04 99.997% * 99.3898% (0.98 8.21 248.82) = 100.000% kept HN ILE 89 - HA ILE 119 18.67 +/- 0.50 0.001% * 0.2062% (0.84 0.02 0.02) = 0.000% HN CYS 21 - HA ILE 119 18.78 +/- 0.38 0.001% * 0.2062% (0.84 0.02 0.02) = 0.000% HN SER 37 - HA ILE 119 20.44 +/- 0.39 0.001% * 0.1597% (0.65 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 119 21.45 +/- 0.58 0.000% * 0.0381% (0.15 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.28, support = 4.57, residual support = 40.7: O HN ALA 120 - HA ILE 119 3.61 +/- 0.02 87.535% * 39.7774% (0.18 5.16 48.84) = 83.193% kept HN LEU 123 - HA ILE 119 5.10 +/- 0.35 12.023% * 58.4789% (0.80 1.66 0.28) = 16.798% kept HN ALA 124 - HA ILE 119 8.88 +/- 0.54 0.438% * 0.8631% (0.98 0.02 0.02) = 0.009% HE21 GLN 17 - HA ILE 119 18.82 +/- 1.06 0.005% * 0.8806% (1.00 0.02 0.02) = 0.000% Distance limit 3.88 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 = 2.47, residual support = 14.5: HA GLN 116 - HB ILE 119 2.20 +/- 0.27 99.996% * 96.4839% (0.84 2.47 14.46) = 100.000% kept HA VAL 70 - HB ILE 119 14.77 +/- 0.46 0.002% * 0.7816% (0.84 0.02 0.02) = 0.000% HA VAL 18 - HB ILE 119 14.94 +/- 0.43 0.001% * 0.4261% (0.46 0.02 0.02) = 0.000% HA1 GLY 16 - HB ILE 119 16.32 +/- 0.78 0.001% * 0.2500% (0.27 0.02 0.02) = 0.000% HB2 SER 37 - HB ILE 119 22.14 +/- 0.75 0.000% * 0.5239% (0.56 0.02 0.02) = 0.000% HA LYS+ 33 - HB ILE 119 24.86 +/- 0.55 0.000% * 0.5881% (0.63 0.02 0.02) = 0.000% HA GLU- 29 - HB ILE 119 26.63 +/- 0.54 0.000% * 0.4585% (0.49 0.02 0.02) = 0.000% HA SER 48 - HB ILE 119 22.55 +/- 0.34 0.000% * 0.1250% (0.13 0.02 0.02) = 0.000% HB2 SER 82 - HB ILE 119 27.53 +/- 0.40 0.000% * 0.3631% (0.39 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.519, support = 5.03, residual support = 48.1: HN ALA 120 - HB ILE 119 2.97 +/- 0.19 73.108% * 92.9876% (0.53 5.12 48.84) = 97.802% kept HE21 GLN 116 - HB ILE 119 3.73 +/- 0.86 26.227% * 5.8191% (0.22 0.78 14.46) = 2.196% kept HN LEU 123 - HB ILE 119 6.70 +/- 0.34 0.578% * 0.1847% (0.27 0.02 0.28) = 0.002% HN ALA 124 - HB ILE 119 10.18 +/- 0.47 0.050% * 0.4792% (0.69 0.02 0.02) = 0.000% HN ALA 57 - HB ILE 119 10.92 +/- 0.64 0.036% * 0.1184% (0.17 0.02 0.02) = 0.000% HE21 GLN 17 - HB ILE 119 19.72 +/- 1.30 0.001% * 0.4110% (0.60 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 3310 (7.92, 2.03, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.85, support = 7.53, residual support = 248.8: O HN ILE 119 - HB ILE 119 2.05 +/- 0.04 100.000% * 99.3350% (0.85 7.53 248.82) = 100.000% kept HN ILE 89 - HB ILE 119 19.47 +/- 0.53 0.000% * 0.2247% (0.72 0.02 0.02) = 0.000% HN CYS 21 - HB ILE 119 19.89 +/- 0.39 0.000% * 0.2247% (0.72 0.02 0.02) = 0.000% HN SER 37 - HB ILE 119 23.16 +/- 0.44 0.000% * 0.1740% (0.56 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 119 23.87 +/- 0.59 0.000% * 0.0415% (0.13 0.02 0.02) = 0.000% Distance limit 2.96 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 = 48.8: HA ALA 120 - QG2 ILE 119 2.97 +/- 0.10 98.760% * 94.8989% (0.57 3.84 48.84) = 99.997% kept HA LYS+ 121 - QG2 ILE 119 6.29 +/- 0.13 1.111% * 0.1726% (0.20 0.02 1.13) = 0.002% HA LYS+ 65 - QG2 ILE 119 9.60 +/- 0.45 0.091% * 0.8252% (0.95 0.02 0.02) = 0.001% HA2 GLY 16 - QG2 ILE 119 13.33 +/- 0.68 0.013% * 0.7824% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 ILE 119 15.96 +/- 0.64 0.004% * 0.6667% (0.76 0.02 0.02) = 0.000% HB THR 94 - QG2 ILE 119 13.48 +/- 0.38 0.012% * 0.2175% (0.25 0.02 0.02) = 0.000% QB SER 85 - QG2 ILE 119 19.84 +/- 0.39 0.001% * 0.7824% (0.90 0.02 0.02) = 0.000% HA ALA 88 - QG2 ILE 119 19.50 +/- 0.45 0.001% * 0.4590% (0.53 0.02 0.02) = 0.000% QB SER 48 - QG2 ILE 119 18.95 +/- 0.37 0.002% * 0.2976% (0.34 0.02 0.02) = 0.000% HA GLN 32 - QG2 ILE 119 21.23 +/- 0.56 0.001% * 0.4939% (0.57 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 ILE 119 17.06 +/- 0.50 0.003% * 0.1346% (0.15 0.02 0.02) = 0.000% HA SER 48 - QG2 ILE 119 19.63 +/- 0.42 0.001% * 0.2693% (0.31 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.602, support = 5.7, residual support = 48.4: HN ALA 120 - QG2 ILE 119 2.55 +/- 0.22 55.985% * 97.3871% (0.61 5.77 48.84) = 98.857% kept HE21 GLN 116 - QG2 ILE 119 2.92 +/- 1.07 41.633% * 1.5027% (0.25 0.22 14.46) = 1.134% kept HN LEU 123 - QG2 ILE 119 4.51 +/- 0.38 2.184% * 0.1718% (0.31 0.02 0.28) = 0.007% HN ALA 124 - QG2 ILE 119 6.80 +/- 0.47 0.176% * 0.4458% (0.80 0.02 0.02) = 0.001% HN ALA 57 - QG2 ILE 119 9.68 +/- 0.48 0.021% * 0.1102% (0.20 0.02 0.02) = 0.000% HE21 GLN 17 - QG2 ILE 119 15.46 +/- 1.16 0.001% * 0.3824% (0.69 0.02 0.02) = 0.000% Distance limit 3.37 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 = 7.87, residual support = 248.8: HN ILE 119 - QG2 ILE 119 3.44 +/- 0.09 99.983% * 99.2737% (0.80 7.87 248.82) = 100.000% kept HN ILE 89 - QG2 ILE 119 17.72 +/- 0.44 0.005% * 0.3042% (0.97 0.02 0.02) = 0.000% HN SER 37 - QG2 ILE 119 18.86 +/- 0.49 0.004% * 0.3145% (1.00 0.02 0.02) = 0.000% HN CYS 21 - QG2 ILE 119 16.80 +/- 0.41 0.008% * 0.1075% (0.34 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.696, support = 1.77, residual support = 4.69: QD1 LEU 63 - HG12 ILE 119 2.61 +/- 0.42 63.316% * 45.9277% (0.57 2.00 4.53) = 60.714% kept QD2 LEU 115 - HG12 ILE 119 3.23 +/- 1.10 36.651% * 51.3397% (0.90 1.41 4.92) = 39.286% kept QD1 LEU 104 - HG12 ILE 119 10.24 +/- 0.88 0.022% * 0.8109% (1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG12 ILE 119 13.39 +/- 0.65 0.004% * 0.4591% (0.57 0.02 0.02) = 0.000% QG2 ILE 89 - HG12 ILE 119 12.60 +/- 0.49 0.005% * 0.1251% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HG12 ILE 119 17.56 +/- 0.96 0.001% * 0.7486% (0.92 0.02 0.02) = 0.000% QG1 VAL 83 - HG12 ILE 119 18.10 +/- 0.60 0.001% * 0.5888% (0.73 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.597, support = 2.0, residual support = 4.57: QD1 LEU 63 - HG13 ILE 119 2.25 +/- 0.59 93.959% * 37.2121% (0.57 2.00 4.53) = 90.593% kept QD2 LEU 115 - HG13 ILE 119 4.30 +/- 1.07 5.993% * 60.5701% (0.90 2.05 4.92) = 9.406% kept QD1 LEU 104 - HG13 ILE 119 9.80 +/- 0.71 0.036% * 0.6582% (1.00 0.02 0.02) = 0.001% QD1 LEU 73 - HG13 ILE 119 13.02 +/- 0.65 0.006% * 0.3726% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HG13 ILE 119 17.72 +/- 0.91 0.001% * 0.6076% (0.92 0.02 0.02) = 0.000% QG2 ILE 89 - HG13 ILE 119 13.36 +/- 0.49 0.004% * 0.1015% (0.15 0.02 0.02) = 0.000% QG1 VAL 83 - HG13 ILE 119 18.34 +/- 0.58 0.001% * 0.4779% (0.73 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 3316 (0.17, 1.12, 30.83 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.02, residual support = 0.02: QG2 VAL 70 - HG13 ILE 119 7.94 +/- 0.48 100.000% *100.0000% (0.69 0.02 0.02) = 100.000% kept Distance limit 3.51 A violated in 20 structures by 4.43 A, eliminated. Peak unassigned. Peak 3317 (7.19, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 1.82, residual support = 13.1: QD PHE 59 - HG13 ILE 119 3.79 +/- 0.21 99.980% * 96.9062% (0.95 1.82 13.11) = 100.000% kept HE21 GLN 30 - HG13 ILE 119 17.07 +/- 0.79 0.012% * 1.0872% (0.97 0.02 0.02) = 0.000% HH2 TRP 49 - HG13 ILE 119 20.43 +/- 0.99 0.004% * 0.9409% (0.84 0.02 0.02) = 0.000% HD1 TRP 27 - HG13 ILE 119 21.05 +/- 0.72 0.004% * 1.0656% (0.95 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.24 A, kept. Peak 3318 (7.91, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.95, residual support = 248.8: HN ILE 119 - HG13 ILE 119 4.00 +/- 0.16 99.969% * 99.1784% (0.80 6.95 248.82) = 100.000% kept HN ILE 89 - HG13 ILE 119 18.59 +/- 0.73 0.010% * 0.3442% (0.97 0.02 0.02) = 0.000% HN SER 37 - HG13 ILE 119 20.59 +/- 0.62 0.006% * 0.3558% (1.00 0.02 0.02) = 0.000% HN CYS 21 - HG13 ILE 119 17.43 +/- 0.43 0.015% * 0.1216% (0.34 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.09 A, kept. Peak 3319 (7.20, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.84, residual support = 13.1: QD PHE 59 - HG12 ILE 119 2.55 +/- 0.34 99.998% * 98.6447% (0.84 2.84 13.11) = 100.000% kept HE21 GLN 30 - HG12 ILE 119 17.57 +/- 0.76 0.001% * 0.4046% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HG12 ILE 119 20.96 +/- 0.80 0.000% * 0.6942% (0.84 0.02 0.02) = 0.000% HH2 TRP 49 - HG12 ILE 119 19.12 +/- 1.03 0.001% * 0.2565% (0.31 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 3320 (7.91, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.58, residual support = 248.8: HN ILE 119 - HG12 ILE 119 3.10 +/- 0.23 99.993% * 99.2466% (0.80 7.58 248.82) = 100.000% kept HN ILE 89 - HG12 ILE 119 17.67 +/- 0.74 0.003% * 0.3156% (0.97 0.02 0.02) = 0.000% HN CYS 21 - HG12 ILE 119 17.62 +/- 0.44 0.003% * 0.1115% (0.34 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 119 21.54 +/- 0.68 0.001% * 0.3263% (1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.02 A, kept. Peak 3321 (0.17, 1.02, 16.06 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 0.02, residual support = 0.02: QG2 VAL 70 - QD1 ILE 119 7.88 +/- 0.48 100.000% *100.0000% (0.66 0.02 0.02) = 100.000% kept Distance limit 2.99 A violated in 20 structures by 4.89 A, eliminated. Peak unassigned. Peak 3322 (0.61, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.267, support = 2.62, residual support = 4.72: T QD1 LEU 63 - QD1 ILE 119 2.42 +/- 0.61 35.415% * 63.6471% (0.15 10.00 1.85 4.53) = 52.397% kept QD2 LEU 115 - QD1 ILE 119 2.20 +/- 0.86 64.570% * 31.7145% (0.40 1.00 3.47 4.92) = 47.603% kept T QD1 LEU 104 - QD1 ILE 119 9.63 +/- 0.46 0.008% * 3.0565% (0.66 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - QD1 ILE 119 11.58 +/- 0.63 0.003% * 0.6866% (0.15 10.00 0.02 0.02) = 0.000% QG2 ILE 89 - QD1 ILE 119 11.04 +/- 0.39 0.003% * 0.2519% (0.55 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 ILE 119 15.67 +/- 0.46 0.000% * 0.4440% (0.96 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 ILE 119 14.95 +/- 0.65 0.001% * 0.1995% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.01 A, kept. Peak 3323 (4.03, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.508, support = 3.95, residual support = 14.5: T HA GLN 116 - QD1 ILE 119 3.03 +/- 0.35 99.840% * 99.4587% (0.51 10.00 3.95 14.46) = 100.000% kept HA1 GLY 16 - QD1 ILE 119 11.95 +/- 0.52 0.035% * 0.1514% (0.77 1.00 0.02 0.02) = 0.000% HA VAL 70 - QD1 ILE 119 11.54 +/- 0.45 0.045% * 0.0995% (0.51 1.00 0.02 0.02) = 0.000% HA VAL 18 - QD1 ILE 119 10.42 +/- 0.43 0.075% * 0.0256% (0.13 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QD1 ILE 119 17.74 +/- 0.75 0.003% * 0.1886% (0.96 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QD1 ILE 119 19.71 +/- 0.60 0.002% * 0.0471% (0.24 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QD1 ILE 119 20.91 +/- 0.56 0.001% * 0.0292% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.09 A, kept. Peak 3324 (6.72, 1.02, 16.06 ppm): 2 chemical-shift based assignments, quality = 0.872, support = 0.02, residual support = 0.02: T HZ PHE 72 - QD1 ILE 119 6.27 +/- 0.45 63.509% * 81.6578% (0.96 10.00 0.02 0.02) = 88.569% kept T QD PHE 72 - QD1 ILE 119 6.89 +/- 0.40 36.491% * 18.3422% (0.21 10.00 0.02 0.02) = 11.431% kept Distance limit 3.22 A violated in 20 structures by 2.58 A, eliminated. Peak unassigned. Peak 3325 (7.00, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.504, support = 0.0199, residual support = 0.0199: QD PHE 95 - QD1 ILE 119 4.61 +/- 0.40 73.336% * 23.3518% (0.47 0.02 0.02) = 68.747% kept QE PHE 72 - QD1 ILE 119 5.51 +/- 0.39 26.519% * 29.0981% (0.59 0.02 0.02) = 30.977% kept HN ALA 47 - QD1 ILE 119 13.11 +/- 0.40 0.145% * 47.5501% (0.96 0.02 0.02) = 0.276% Distance limit 3.26 A violated in 19 structures by 1.10 A, eliminated. Peak unassigned. Peak 3326 (7.23, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.846, support = 1.16, residual support = 12.1: HN HIS 122 - QD1 ILE 119 6.11 +/- 0.66 14.213% * 97.6700% (0.87 1.20 12.11) = 96.322% kept HN PHE 59 - QD1 ILE 119 4.17 +/- 0.53 85.759% * 0.6175% (0.33 0.02 13.11) = 3.675% kept HH2 TRP 87 - QD1 ILE 119 15.90 +/- 0.81 0.028% * 1.7125% (0.91 0.02 0.02) = 0.003% Distance limit 3.40 A violated in 7 structures by 0.57 A, kept. Peak 3327 (7.92, 1.02, 16.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.95, residual support = 248.8: HN ILE 119 - QD1 ILE 119 3.71 +/- 0.55 99.932% * 99.2792% (0.95 6.95 248.82) = 100.000% kept HN CYS 21 - QD1 ILE 119 14.64 +/- 0.37 0.033% * 0.2436% (0.81 0.02 0.02) = 0.000% HN ILE 89 - QD1 ILE 119 15.66 +/- 0.58 0.021% * 0.2436% (0.81 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 119 18.63 +/- 0.60 0.007% * 0.1886% (0.62 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 119 18.79 +/- 0.62 0.007% * 0.0450% (0.15 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.31 A, kept. Peak 3328 (0.88, 3.95, 55.35 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 5.31, residual support = 27.0: T QD1 LEU 123 - HA ALA 120 2.62 +/- 0.56 99.724% * 99.1996% (0.45 10.00 5.31 27.02) = 100.000% kept HB3 LEU 63 - HA ALA 120 8.60 +/- 1.16 0.151% * 0.2169% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HA ALA 120 9.49 +/- 0.61 0.081% * 0.1520% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA ALA 120 10.94 +/- 0.53 0.033% * 0.0388% (0.18 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA ALA 120 14.91 +/- 0.63 0.005% * 0.1772% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA ALA 120 15.48 +/- 0.16 0.004% * 0.1164% (0.53 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA ALA 120 16.55 +/- 0.92 0.003% * 0.0992% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 3329 (7.45, 3.95, 55.35 ppm): 4 chemical-shift based assignments, quality = 0.658, support = 4.05, residual support = 23.5: HN LEU 123 - HA ALA 120 3.02 +/- 0.23 38.593% * 83.4111% (0.80 4.18 27.02) = 77.222% kept O HN ALA 120 - HA ALA 120 2.78 +/- 0.06 60.837% * 15.6031% (0.18 3.58 11.75) = 22.771% kept HN ALA 124 - HA ALA 120 6.07 +/- 0.25 0.570% * 0.4880% (0.98 0.02 0.02) = 0.007% HE21 GLN 17 - HA ALA 120 21.16 +/- 1.22 0.000% * 0.4978% (1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 3331 (7.49, 3.94, 58.66 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 6.4, residual support = 320.4: O HN LYS+ 121 - HA LYS+ 121 2.78 +/- 0.03 99.996% * 99.2846% (0.45 6.40 320.43) = 100.000% kept HZ2 TRP 49 - HA LYS+ 121 25.45 +/- 0.95 0.000% * 0.6548% (0.95 0.02 0.02) = 0.000% HN LYS+ 121 - HA LYS+ 65 15.63 +/- 0.54 0.003% * 0.0195% (0.03 0.02 0.02) = 0.000% HZ2 TRP 49 - HA LYS+ 65 24.32 +/- 0.56 0.000% * 0.0411% (0.06 0.02 0.02) = 0.000% Distance limit 3.05 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 = 0.872, support = 2.36, residual support = 7.3: HA THR 118 - HB2 LYS+ 121 2.30 +/- 0.42 97.121% * 39.7061% (0.87 2.32 7.57) = 95.764% kept HA ILE 119 - HB2 LYS+ 121 4.66 +/- 0.21 2.876% * 59.2958% (0.97 3.12 1.13) = 4.236% kept HA2 GLY 109 - HB2 LYS+ 121 15.08 +/- 0.31 0.002% * 0.2232% (0.57 0.02 0.02) = 0.000% HA ALA 84 - HB2 LYS+ 121 20.38 +/- 0.44 0.000% * 0.3013% (0.76 0.02 0.02) = 0.000% HA VAL 75 - HB2 LYS+ 121 21.33 +/- 0.41 0.000% * 0.1096% (0.28 0.02 0.02) = 0.000% HB2 TRP 49 - HB2 LYS+ 121 26.88 +/- 0.55 0.000% * 0.3640% (0.92 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 3333 (3.69, 1.52, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.725, support = 2.03, residual support = 7.51: T HA THR 118 - HB3 LYS+ 121 3.56 +/- 0.24 94.045% * 85.7532% (0.72 10.00 2.02 7.57) = 98.980% kept HA ILE 119 - HB3 LYS+ 121 5.70 +/- 0.30 5.939% * 13.9965% (0.81 1.00 2.93 1.13) = 1.020% kept HA2 GLY 109 - HB3 LYS+ 121 16.13 +/- 0.29 0.012% * 0.0560% (0.47 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB3 LYS+ 121 20.78 +/- 0.94 0.003% * 0.0756% (0.64 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB3 LYS+ 121 21.83 +/- 0.99 0.002% * 0.0275% (0.23 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB3 LYS+ 121 28.01 +/- 0.75 0.000% * 0.0913% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 1 structures by 0.06 A, kept. Peak 3334 (7.51, 1.52, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 6.45, residual support = 320.4: O HN LYS+ 121 - HB3 LYS+ 121 3.14 +/- 0.21 99.999% * 99.8703% (0.75 6.45 320.43) = 100.000% kept HZ2 TRP 49 - HB3 LYS+ 121 23.88 +/- 1.08 0.001% * 0.1297% (0.31 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.07 A, kept. Peak 3335 (7.23, 1.52, 32.89 ppm): 3 chemical-shift based assignments, quality = 0.749, support = 6.49, residual support = 52.0: HN HIS 122 - HB3 LYS+ 121 3.58 +/- 0.46 99.963% * 99.5596% (0.75 6.49 52.03) = 100.000% kept HN PHE 59 - HB3 LYS+ 121 14.29 +/- 0.35 0.029% * 0.1167% (0.28 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 LYS+ 121 17.60 +/- 1.10 0.008% * 0.3237% (0.79 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.14 A, kept. Peak 3336 (7.21, 1.66, 32.89 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 7.49, residual support = 52.0: HN HIS 122 - HB2 LYS+ 121 3.24 +/- 0.28 99.613% * 99.2465% (0.41 7.49 52.03) = 99.999% kept QD PHE 59 - HB2 LYS+ 121 8.33 +/- 0.14 0.382% * 0.2199% (0.34 0.02 0.02) = 0.001% HH2 TRP 87 - HB2 LYS+ 121 17.81 +/- 0.80 0.004% * 0.3137% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 121 23.09 +/- 0.51 0.001% * 0.2199% (0.34 0.02 0.02) = 0.000% Distance limit 3.59 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 = 6.83, residual support = 320.4: O HN LYS+ 121 - HB2 LYS+ 121 2.07 +/- 0.07 100.000% * 99.7256% (0.92 6.83 320.43) = 100.000% kept HZ2 TRP 49 - HB2 LYS+ 121 22.76 +/- 0.97 0.000% * 0.2744% (0.87 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 3340 (0.94, 3.45, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.365, support = 0.796, residual support = 3.57: QD1 LEU 40 - HB2 HIS 122 3.46 +/- 0.58 64.513% * 9.1166% (0.20 0.52 0.36) = 36.409% kept QD2 LEU 67 - HB2 HIS 122 5.40 +/- 2.46 29.076% * 20.2109% (0.41 0.55 0.40) = 36.379% kept QG2 ILE 119 - HB2 HIS 122 5.73 +/- 0.71 6.313% * 69.6242% (0.53 1.49 12.11) = 27.209% kept QD1 ILE 103 - HB2 HIS 122 11.73 +/- 0.90 0.042% * 0.6056% (0.34 0.02 0.02) = 0.002% QD2 LEU 71 - HB2 HIS 122 11.22 +/- 0.76 0.055% * 0.4427% (0.25 0.02 0.02) = 0.002% Distance limit 3.42 A violated in 0 structures by 0.02 A, kept. Peak 3341 (0.61, 3.45, 31.73 ppm): 7 chemical-shift based assignments, quality = 0.578, support = 0.0199, residual support = 0.0199: QD1 LEU 104 - HB2 HIS 122 5.71 +/- 1.06 46.897% * 20.0916% (0.69 0.02 0.02) = 78.516% kept QD1 LEU 63 - HB2 HIS 122 5.49 +/- 0.66 50.440% * 4.5130% (0.15 0.02 0.02) = 18.969% kept QD2 LEU 115 - HB2 HIS 122 9.32 +/- 1.01 2.177% * 12.0248% (0.41 0.02 0.02) = 2.181% kept QD1 LEU 73 - HB2 HIS 122 12.32 +/- 0.71 0.355% * 4.5130% (0.15 0.02 0.02) = 0.134% QG2 ILE 89 - HB2 HIS 122 15.72 +/- 0.38 0.077% * 16.5597% (0.57 0.02 0.02) = 0.106% QG1 VAL 83 - HB2 HIS 122 18.79 +/- 0.58 0.026% * 29.1845% (1.00 0.02 0.02) = 0.063% QD2 LEU 80 - HB2 HIS 122 18.72 +/- 0.88 0.028% * 13.1134% (0.45 0.02 0.02) = 0.031% Distance limit 3.96 A violated in 12 structures by 0.74 A, eliminated. Peak unassigned. Peak 3342 (6.83, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.48, residual support = 68.6: O HD2 HIS 122 - HB2 HIS 122 3.86 +/- 0.24 99.740% * 98.9848% (1.00 3.48 68.56) = 99.999% kept HE22 GLN 116 - HB2 HIS 122 10.94 +/- 1.01 0.214% * 0.5677% (1.00 0.02 0.02) = 0.001% QD PHE 45 - HB2 HIS 122 14.50 +/- 0.45 0.038% * 0.2135% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 HIS 122 19.07 +/- 1.37 0.008% * 0.2339% (0.41 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 3343 (7.21, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 5.26, residual support = 68.6: O HN HIS 122 - HB2 HIS 122 3.56 +/- 0.27 99.550% * 98.9305% (0.41 5.26 68.56) = 99.999% kept QD PHE 59 - HB2 HIS 122 8.91 +/- 0.56 0.437% * 0.3121% (0.34 0.02 0.02) = 0.001% HH2 TRP 87 - HB2 HIS 122 16.78 +/- 0.77 0.010% * 0.4453% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 HIS 122 21.12 +/- 0.57 0.003% * 0.3121% (0.34 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.01 A, kept. Peak 3344 (6.83, 2.76, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 68.6: O HD2 HIS 122 - HB3 HIS 122 2.90 +/- 0.25 99.902% * 99.1153% (1.00 4.00 68.56) = 100.000% kept HE22 GLN 116 - HB3 HIS 122 9.99 +/- 1.14 0.088% * 0.4948% (1.00 0.02 0.02) = 0.000% QD PHE 45 - HB3 HIS 122 14.09 +/- 0.41 0.009% * 0.1861% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 HIS 122 19.59 +/- 1.46 0.001% * 0.2039% (0.41 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 3345 (7.23, 2.76, 31.73 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 6.08, residual support = 68.6: O HN HIS 122 - HB3 HIS 122 2.70 +/- 0.26 99.983% * 99.5298% (0.90 6.08 68.56) = 100.000% kept HN PHE 59 - HB3 HIS 122 12.01 +/- 1.07 0.015% * 0.1246% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 HIS 122 16.80 +/- 1.05 0.002% * 0.3456% (0.95 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.01 A, kept. Peak 3346 (0.94, 2.76, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.286, support = 0.786, residual support = 2.89: T QD1 LEU 40 - HB3 HIS 122 4.32 +/- 0.54 45.969% * 57.9201% (0.20 10.00 0.66 0.36) = 70.133% kept QG2 ILE 119 - HB3 HIS 122 4.92 +/- 1.13 27.797% * 29.4270% (0.53 1.00 1.26 12.11) = 21.546% kept QD2 LEU 67 - HB3 HIS 122 6.14 +/- 2.65 26.045% * 12.1267% (0.41 1.00 0.66 0.40) = 8.319% kept QD1 ILE 103 - HB3 HIS 122 11.51 +/- 1.16 0.121% * 0.3040% (0.34 1.00 0.02 0.02) = 0.001% QD2 LEU 71 - HB3 HIS 122 11.95 +/- 0.63 0.068% * 0.2222% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.10 A, kept. Peak 3347 (3.95, 1.85, 26.16 ppm): 10 chemical-shift based assignments, quality = 0.681, support = 3.15, residual support = 27.0: HA ALA 120 - HG LEU 123 2.36 +/- 0.81 99.274% * 94.9078% (0.68 1.00 3.15 27.02) = 99.997% kept HA LYS+ 121 - HG LEU 123 6.53 +/- 0.44 0.570% * 0.4170% (0.47 1.00 0.02 2.40) = 0.003% HA LYS+ 65 - HG LEU 123 12.09 +/- 1.19 0.070% * 0.5070% (0.57 1.00 0.02 0.02) = 0.000% QB SER 117 - HG LEU 123 9.05 +/- 0.69 0.071% * 0.2071% (0.23 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG LEU 123 16.07 +/- 1.51 0.012% * 0.5444% (0.62 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG LEU 123 22.90 +/- 0.75 0.001% * 1.5137% (0.17 10.00 0.02 0.02) = 0.000% HB THR 94 - HG LEU 123 19.29 +/- 0.56 0.001% * 0.4639% (0.52 1.00 0.02 0.02) = 0.000% QB SER 48 - HG LEU 123 25.84 +/- 0.52 0.000% * 0.5266% (0.60 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG LEU 123 24.18 +/- 0.67 0.000% * 0.3682% (0.42 1.00 0.02 0.02) = 0.000% QB SER 85 - HG LEU 123 26.23 +/- 0.54 0.000% * 0.5444% (0.62 1.00 0.02 0.02) = 0.000% Distance limit 3.97 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 = 5.51, residual support = 199.7: HN LEU 123 - HG LEU 123 3.55 +/- 0.18 99.995% * 99.5303% (0.36 5.51 199.69) = 100.000% kept HE21 GLN 17 - HG LEU 123 19.58 +/- 1.51 0.004% * 0.1358% (0.14 0.02 0.02) = 0.000% HZ2 TRP 49 - HG LEU 123 24.75 +/- 0.85 0.001% * 0.3339% (0.33 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.04 A, kept. Peak 3349 (3.95, 1.63, 43.16 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.15, residual support = 27.0: HA ALA 120 - HB3 LEU 123 3.23 +/- 0.69 97.289% * 96.2185% (0.99 3.15 27.02) = 99.988% kept HA LYS+ 121 - HB3 LEU 123 6.10 +/- 0.68 2.528% * 0.4227% (0.69 0.02 2.40) = 0.011% QB SER 117 - HB3 LEU 123 9.97 +/- 0.66 0.139% * 0.2099% (0.34 0.02 0.02) = 0.000% HA LYS+ 65 - HB3 LEU 123 13.44 +/- 0.91 0.033% * 0.5140% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LEU 123 16.96 +/- 1.31 0.008% * 0.5519% (0.90 0.02 0.02) = 0.000% HB THR 94 - HB3 LEU 123 21.09 +/- 0.70 0.002% * 0.4703% (0.76 0.02 0.02) = 0.000% QB SER 85 - HB3 LEU 123 27.59 +/- 0.70 0.000% * 0.5519% (0.90 0.02 0.02) = 0.000% QB SER 48 - HB3 LEU 123 27.77 +/- 0.54 0.000% * 0.5338% (0.87 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LEU 123 26.46 +/- 0.79 0.000% * 0.3733% (0.61 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 LEU 123 25.12 +/- 0.91 0.001% * 0.1535% (0.25 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.02 A, kept. Peak 3350 (7.46, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.81, support = 5.11, residual support = 123.7: O HN LEU 123 - HB3 LEU 123 3.23 +/- 0.61 40.530% * 67.7039% (0.98 5.51 199.69) = 58.955% kept HN ALA 124 - HB3 LEU 123 3.27 +/- 0.62 59.470% * 32.1240% (0.57 4.53 14.61) = 41.045% kept HE21 GLN 17 - HB3 LEU 123 20.89 +/- 1.41 0.001% * 0.1721% (0.69 0.02 0.02) = 0.000% Distance limit 3.08 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 = 3.15, residual support = 27.0: HA ALA 120 - HB2 LEU 123 2.35 +/- 0.56 98.791% * 88.7371% (0.99 1.00 3.15 27.02) = 99.948% kept T HA LYS+ 121 - HB2 LEU 123 5.18 +/- 0.57 1.158% * 3.8987% (0.69 10.00 0.02 2.40) = 0.051% T HA LYS+ 65 - HB2 LEU 123 13.76 +/- 0.79 0.006% * 4.7408% (0.84 10.00 0.02 0.02) = 0.000% QB SER 117 - HB2 LEU 123 9.11 +/- 0.56 0.043% * 0.1936% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 123 17.32 +/- 1.27 0.002% * 0.5090% (0.90 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 123 20.32 +/- 0.65 0.000% * 0.4338% (0.76 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 123 26.89 +/- 0.59 0.000% * 0.5090% (0.90 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 123 27.34 +/- 0.50 0.000% * 0.4923% (0.87 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 123 26.00 +/- 0.66 0.000% * 0.3442% (0.61 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 LEU 123 24.55 +/- 0.73 0.000% * 0.1415% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.14 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 = 0.96, support = 5.78, residual support = 190.8: O HN LEU 123 - HB2 LEU 123 2.49 +/- 0.42 89.930% * 68.8478% (0.98 5.85 199.69) = 95.202% kept HN ALA 124 - HB2 LEU 123 4.03 +/- 0.25 10.070% * 30.9871% (0.57 4.56 14.61) = 4.798% kept HE21 GLN 17 - HB2 LEU 123 21.13 +/- 1.29 0.000% * 0.1651% (0.69 0.02 0.02) = 0.000% Distance limit 3.12 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 = 5.31, residual support = 27.0: T HA ALA 120 - QD1 LEU 123 2.62 +/- 0.56 97.643% * 98.4994% (0.57 10.00 5.31 27.02) = 99.999% kept HA LYS+ 121 - QD1 LEU 123 5.40 +/- 0.15 2.210% * 0.0344% (0.20 1.00 0.02 2.40) = 0.001% HA LYS+ 65 - QD1 LEU 123 9.13 +/- 0.66 0.115% * 0.1646% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 123 12.27 +/- 1.05 0.022% * 0.1560% (0.90 1.00 0.02 0.02) = 0.000% T HA SER 48 - QD1 LEU 123 21.64 +/- 0.41 0.001% * 0.5370% (0.31 10.00 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 123 15.22 +/- 0.29 0.004% * 0.0434% (0.25 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD1 LEU 123 18.54 +/- 0.64 0.001% * 0.1330% (0.76 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 123 21.00 +/- 0.41 0.001% * 0.1560% (0.90 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD1 LEU 123 20.37 +/- 1.04 0.001% * 0.0985% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD1 LEU 123 20.94 +/- 0.49 0.001% * 0.0915% (0.53 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 123 20.78 +/- 0.34 0.001% * 0.0593% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 123 19.70 +/- 0.65 0.001% * 0.0268% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 3354 (7.46, 1.35, 20.20 ppm): 3 chemical-shift based assignments, quality = 0.579, support = 1.91, residual support = 9.62: O HN ALA 124 - QB ALA 124 2.28 +/- 0.33 98.710% * 28.5499% (0.57 1.89 9.46) = 96.850% kept HN LEU 123 - QB ALA 124 5.47 +/- 0.44 1.290% * 71.0830% (0.98 2.71 14.61) = 3.150% kept HE21 GLN 17 - QB ALA 124 18.01 +/- 1.99 0.001% * 0.3671% (0.69 0.02 0.02) = 0.000% Distance limit 3.25 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 = 0.977, support = 1.9, residual support = 9.55: O HN ALA 124 - HA ALA 124 2.66 +/- 0.27 98.397% * 45.6225% (0.98 1.89 9.46) = 98.179% kept HN LEU 123 - HA ALA 124 5.62 +/- 0.39 1.553% * 53.6291% (0.80 2.72 14.61) = 1.821% kept HN ALA 120 - HA ALA 124 10.02 +/- 0.36 0.043% * 0.0864% (0.18 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 34 16.11 +/- 2.31 0.004% * 0.0571% (0.12 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 124 21.89 +/- 2.10 0.000% * 0.4932% (1.00 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 34 18.99 +/- 1.17 0.001% * 0.0560% (0.11 0.02 0.02) = 0.000% HN LEU 123 - HA ALA 34 18.43 +/- 0.60 0.001% * 0.0457% (0.09 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 34 21.00 +/- 0.49 0.000% * 0.0100% (0.02 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 3356 (7.45, 4.38, 55.67 ppm): 4 chemical-shift based assignments, quality = 0.941, support = 4.79, residual support = 54.7: O HN ALA 124 - HA LEU 123 2.28 +/- 0.04 79.613% * 47.7884% (0.98 4.47 14.61) = 78.320% kept O HN LEU 123 - HA LEU 123 2.86 +/- 0.06 20.270% * 51.9551% (0.80 5.95 199.69) = 21.680% kept HN ALA 120 - HA LEU 123 6.83 +/- 0.38 0.116% * 0.0382% (0.18 0.02 27.02) = 0.000% HE21 GLN 17 - HA LEU 123 19.16 +/- 1.40 0.000% * 0.2183% (1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 3357 (9.01, 4.38, 55.67 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HN VAL 41 - HA LEU 123 13.47 +/- 0.62 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 3.19 A violated in 20 structures by 10.28 A, eliminated. Peak unassigned. Peak 3358 (8.63, 4.60, 54.68 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.97, residual support = 22.5: O HN ILE 103 - HA LYS+ 102 2.22 +/- 0.07 99.999% * 99.1175% (0.69 5.97 22.52) = 100.000% kept HN GLN 90 - HA LYS+ 102 18.96 +/- 0.41 0.000% * 0.4195% (0.87 0.02 0.02) = 0.000% HN SER 82 - HA LYS+ 102 20.84 +/- 0.54 0.000% * 0.3322% (0.69 0.02 0.02) = 0.000% HN GLY 109 - HA LYS+ 102 19.20 +/- 0.15 0.000% * 0.0654% (0.14 0.02 0.02) = 0.000% HN GLY 16 - HA LYS+ 102 20.61 +/- 1.64 0.000% * 0.0654% (0.14 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 3359 (9.88, 4.95, 63.38 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 3.16, residual support = 13.9: O HN PHE 95 - HA THR 94 2.20 +/- 0.04 100.000% *100.0000% (0.73 3.16 13.94) = 100.000% kept Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 3360 (8.08, 1.41, 40.36 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.74, residual support = 83.6: O HN LEU 80 - HB2 LEU 80 3.46 +/- 0.46 99.929% * 99.3534% (1.00 6.74 83.60) = 100.000% kept HN ALA 34 - HB2 LEU 80 15.38 +/- 0.69 0.017% * 0.2850% (0.97 0.02 0.02) = 0.000% HN GLN 32 - HB2 LEU 80 13.13 +/- 0.65 0.045% * 0.0821% (0.28 0.02 0.02) = 0.000% HN CYS 53 - HB2 LEU 80 16.83 +/- 1.01 0.009% * 0.2794% (0.95 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.11 A, kept. Peak 3361 (8.08, 1.34, 40.36 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.69, residual support = 83.6: O HN LEU 80 - HB3 LEU 80 3.13 +/- 0.41 99.965% * 99.3483% (1.00 6.69 83.60) = 100.000% kept HN ALA 34 - HB3 LEU 80 15.66 +/- 0.56 0.008% * 0.2873% (0.97 0.02 0.02) = 0.000% HN CYS 53 - HB3 LEU 80 15.92 +/- 1.18 0.007% * 0.2816% (0.95 0.02 0.02) = 0.000% HN GLN 32 - HB3 LEU 80 13.63 +/- 0.45 0.019% * 0.0828% (0.28 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.14 A, kept. Peak 3362 (4.81, 1.34, 40.36 ppm): 5 chemical-shift based assignments, quality = 0.971, support = 4.99, residual support = 82.9: O HA LEU 80 - HB3 LEU 80 2.85 +/- 0.27 96.959% * 73.6815% (0.98 5.04 83.60) = 99.103% kept HA THR 23 - HB3 LEU 80 5.58 +/- 0.86 2.513% * 25.6767% (0.90 1.92 9.56) = 0.895% HB THR 23 - HB3 LEU 80 7.66 +/- 0.91 0.292% * 0.2677% (0.90 0.02 9.56) = 0.001% HA ASP- 78 - HB3 LEU 80 8.14 +/- 0.51 0.235% * 0.1810% (0.61 0.02 1.24) = 0.001% HA ASP- 105 - HB3 LEU 80 19.98 +/- 0.93 0.001% * 0.1931% (0.65 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 3363 (1.34, 1.34, 40.36 ppm): 1 diagonal assignment: * HB3 LEU 80 - HB3 LEU 80 (1.00) kept Peak 3364 (0.58, 1.34, 40.36 ppm): 9 chemical-shift based assignments, quality = 0.498, support = 3.97, residual support = 83.6: O QD2 LEU 80 - HB3 LEU 80 2.55 +/- 0.41 62.885% * 62.2577% (0.57 1.00 3.77 83.60) = 84.249% kept O QD1 LEU 80 - HB3 LEU 80 2.89 +/- 0.41 37.063% * 19.7438% (0.14 1.00 5.00 83.60) = 15.747% kept T QD1 LEU 73 - HB3 LEU 80 8.79 +/- 0.59 0.032% * 5.3818% (0.92 10.00 0.02 0.02) = 0.004% T QD1 LEU 63 - HB3 LEU 80 15.02 +/- 0.90 0.001% * 5.3818% (0.92 10.00 0.02 0.02) = 0.000% T QD2 LEU 63 - HB3 LEU 80 17.06 +/- 0.99 0.001% * 4.6683% (0.80 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 80 11.10 +/- 0.66 0.008% * 0.1454% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 80 10.71 +/- 0.56 0.010% * 0.0789% (0.14 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 80 18.54 +/- 1.01 0.000% * 1.9887% (0.34 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 80 17.78 +/- 0.99 0.000% * 0.3536% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.87 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 = 0.627, support = 4.54, residual support = 74.6: O HA LEU 80 - HG LEU 80 3.51 +/- 0.37 65.880% * 75.3127% (0.63 4.95 83.60) = 87.846% kept HA THR 23 - HG LEU 80 4.19 +/- 0.95 30.943% * 22.1583% (0.58 1.59 9.56) = 12.140% kept HB THR 23 - HG LEU 80 6.24 +/- 0.88 2.519% * 0.2783% (0.58 0.02 9.56) = 0.012% HA ASP- 78 - HG LEU 80 8.91 +/- 0.94 0.362% * 0.1882% (0.39 0.02 1.24) = 0.001% HA ASP- 105 - HG LEU 40 10.35 +/- 0.58 0.139% * 0.1511% (0.31 0.02 0.02) = 0.000% HA THR 23 - HG LEU 73 13.01 +/- 0.66 0.031% * 0.1105% (0.23 0.02 0.02) = 0.000% HA THR 23 - HG12 ILE 19 13.32 +/- 0.33 0.027% * 0.0947% (0.20 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 73 13.98 +/- 0.76 0.020% * 0.1207% (0.25 0.02 0.02) = 0.000% HB THR 23 - HG LEU 73 13.73 +/- 0.74 0.021% * 0.1105% (0.23 0.02 0.02) = 0.000% HB THR 23 - HG12 ILE 19 13.64 +/- 0.43 0.022% * 0.0947% (0.20 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 73 15.29 +/- 0.72 0.012% * 0.0797% (0.17 0.02 0.02) = 0.000% HA LEU 80 - HG12 ILE 19 16.23 +/- 0.72 0.009% * 0.1035% (0.22 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 80 20.87 +/- 1.12 0.002% * 0.2008% (0.42 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 40 21.41 +/- 1.34 0.002% * 0.2289% (0.48 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 73 18.00 +/- 0.36 0.004% * 0.0747% (0.16 0.02 0.02) = 0.000% HA THR 23 - HG LEU 40 21.52 +/- 1.30 0.001% * 0.2094% (0.44 0.02 0.02) = 0.000% HB THR 23 - HG LEU 40 22.29 +/- 1.29 0.001% * 0.2094% (0.44 0.02 0.02) = 0.000% HA ASP- 78 - HG12 ILE 19 19.45 +/- 0.41 0.003% * 0.0641% (0.13 0.02 0.02) = 0.000% HA ASP- 105 - HG12 ILE 19 20.97 +/- 0.62 0.002% * 0.0683% (0.14 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 40 24.83 +/- 1.01 0.001% * 0.1416% (0.30 0.02 0.02) = 0.000% Distance limit 3.84 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 = 5.13, residual support = 142.0: HN LEU 73 - HG LEU 73 3.09 +/- 0.24 62.676% * 41.2267% (0.20 5.55 163.44) = 82.415% kept HN VAL 42 - HG LEU 40 4.88 +/- 1.29 9.317% * 33.7160% (0.37 2.39 1.81) = 10.020% kept HN ILE 19 - HG12 ILE 19 3.93 +/- 0.35 16.524% * 7.8550% (0.03 6.11 169.98) = 4.140% kept HN VAL 42 - HG LEU 73 4.57 +/- 0.62 7.271% * 14.7357% (0.20 1.98 2.26) = 3.418% kept HN ILE 19 - HG LEU 73 5.48 +/- 0.65 3.234% * 0.0300% (0.04 0.02 4.28) = 0.003% HN LEU 73 - HG12 ILE 19 7.08 +/- 0.63 0.625% * 0.1274% (0.17 0.02 4.28) = 0.003% HN LEU 73 - HG LEU 40 8.78 +/- 1.27 0.149% * 0.2817% (0.37 0.02 0.02) = 0.001% HN VAL 42 - HG12 ILE 19 9.26 +/- 0.68 0.104% * 0.1274% (0.17 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 80 11.69 +/- 0.89 0.024% * 0.3744% (0.49 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 11.43 +/- 0.41 0.025% * 0.3079% (0.41 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 14.74 +/- 0.98 0.006% * 0.3744% (0.49 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 11.84 +/- 1.45 0.023% * 0.0569% (0.08 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 12.62 +/- 0.85 0.016% * 0.0756% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 15.17 +/- 0.69 0.004% * 0.1624% (0.21 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 19.83 +/- 1.13 0.001% * 0.4092% (0.54 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 20.71 +/- 0.55 0.001% * 0.1393% (0.18 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.76, support = 5.93, residual support = 174.4: O T HA LYS+ 99 - HB3 LYS+ 99 2.62 +/- 0.24 87.613% * 94.2787% (0.76 10.00 5.96 175.37) = 99.454% kept HA LEU 40 - HB3 LYS+ 99 3.94 +/- 0.79 12.344% * 3.6731% (0.65 1.00 0.92 15.68) = 0.546% HA ASN 35 - HB3 LYS+ 99 10.33 +/- 0.63 0.027% * 0.1106% (0.90 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LYS+ 99 11.75 +/- 0.86 0.013% * 0.1209% (0.98 1.00 0.02 0.02) = 0.000% T HA ILE 56 - HB3 LYS+ 99 19.45 +/- 0.76 0.001% * 1.1388% (0.92 10.00 0.02 0.02) = 0.000% T HA ASP- 113 - HB3 LYS+ 99 20.49 +/- 0.68 0.000% * 0.5072% (0.41 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LYS+ 99 17.17 +/- 1.63 0.001% * 0.0553% (0.45 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LYS+ 99 19.81 +/- 0.79 0.000% * 0.0600% (0.49 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LYS+ 99 22.33 +/- 2.24 0.000% * 0.0553% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 3373 (8.35, 1.72, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.309, support = 3.78, residual support = 175.4: O HN LYS+ 99 - HB3 LYS+ 99 3.04 +/- 0.19 97.062% * 97.3053% (0.31 3.78 175.37) = 99.987% kept HE1 HIS 122 - HB3 LYS+ 99 7.60 +/- 2.73 2.902% * 0.4163% (0.25 0.02 0.02) = 0.013% HN ASN 35 - HB3 LYS+ 99 11.92 +/- 0.74 0.034% * 1.3944% (0.84 0.02 0.02) = 0.001% HN ALA 12 - HB3 LYS+ 99 24.00 +/- 3.20 0.001% * 0.6265% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HB3 LYS+ 99 20.95 +/- 2.10 0.001% * 0.2576% (0.15 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 3375 (0.62, 1.72, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 1.77, residual support = 18.8: T QD1 LEU 104 - HB3 LYS+ 99 2.37 +/- 0.35 99.993% * 97.4124% (0.41 10.00 1.77 18.76) = 100.000% kept T QG2 ILE 89 - HB3 LYS+ 99 15.47 +/- 0.37 0.002% * 2.2419% (0.84 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LYS+ 99 16.24 +/- 0.58 0.001% * 0.2328% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LYS+ 99 14.06 +/- 0.86 0.003% * 0.0531% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LYS+ 99 17.20 +/- 0.80 0.001% * 0.0598% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 2.14, residual support = 15.7: T QD2 LEU 40 - HB3 LYS+ 99 2.48 +/- 0.69 99.253% * 99.6071% (0.76 10.00 2.14 15.68) = 99.999% kept QG2 ILE 103 - HB3 LYS+ 99 7.12 +/- 0.33 0.511% * 0.0791% (0.61 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 LYS+ 99 8.89 +/- 1.63 0.219% * 0.0946% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LYS+ 99 12.15 +/- 0.96 0.014% * 0.0325% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB3 LYS+ 99 17.49 +/- 0.81 0.002% * 0.1233% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LYS+ 99 18.91 +/- 0.99 0.001% * 0.0634% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.01 A, kept. Peak 3377 (1.32, 1.72, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 5.61, residual support = 175.4: O HG2 LYS+ 99 - HB3 LYS+ 99 2.76 +/- 0.25 99.893% * 98.0991% (0.97 5.61 175.37) = 100.000% kept HG2 LYS+ 38 - HB3 LYS+ 99 10.85 +/- 0.84 0.037% * 0.3615% (1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 99 11.37 +/- 1.14 0.038% * 0.0717% (0.20 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 99 12.81 +/- 0.85 0.014% * 0.1489% (0.41 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 99 14.25 +/- 0.89 0.007% * 0.2489% (0.69 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 99 16.13 +/- 0.49 0.003% * 0.3143% (0.87 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 99 15.31 +/- 1.10 0.005% * 0.1118% (0.31 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 99 17.80 +/- 0.60 0.002% * 0.1763% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 99 20.85 +/- 0.81 0.001% * 0.2769% (0.76 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 99 20.70 +/- 0.74 0.001% * 0.1906% (0.53 0.02 0.02) = 0.000% Distance limit 3.15 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 = 175.4: O T HB2 LYS+ 99 - HA LYS+ 99 2.90 +/- 0.22 99.949% * 99.7492% (0.99 10.00 7.00 175.37) = 100.000% kept HB VAL 43 - HA LYS+ 99 10.61 +/- 0.46 0.049% * 0.0952% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 99 17.90 +/- 0.88 0.002% * 0.0570% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA LYS+ 99 23.87 +/- 0.33 0.000% * 0.0986% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.02 A, kept. Peak 3379 (1.72, 1.24, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.454, support = 5.23, residual support = 185.7: O T QD LYS+ 99 - HG3 LYS+ 99 2.41 +/- 0.17 52.901% * 35.4535% (0.34 10.00 5.27 175.37) = 56.127% kept O T HB ILE 89 - HG12 ILE 89 2.73 +/- 0.16 25.032% * 35.2081% (0.34 10.00 5.20 214.56) = 26.375% kept O HB3 LYS+ 99 - HG3 LYS+ 99 2.85 +/- 0.23 21.988% * 26.5903% (0.99 1.00 5.16 175.37) = 17.497% kept T QD LYS+ 106 - HG12 ILE 89 8.50 +/- 1.34 0.045% * 0.1301% (0.13 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 99 12.96 +/- 0.69 0.002% * 0.3208% (0.31 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG3 LYS+ 38 10.01 +/- 0.98 0.012% * 0.0370% (0.04 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 17.82 +/- 0.84 0.000% * 0.9832% (0.95 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 11.37 +/- 0.51 0.005% * 0.0399% (0.38 1.00 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 20.98 +/- 0.47 0.000% * 0.8681% (0.84 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 38 10.86 +/- 1.04 0.007% * 0.0107% (0.10 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG12 ILE 89 17.47 +/- 0.29 0.000% * 0.1438% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG12 ILE 89 12.01 +/- 0.63 0.003% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 99 14.68 +/- 0.99 0.001% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 17.18 +/- 0.42 0.000% * 0.0418% (0.40 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 38 18.43 +/- 1.40 0.000% * 0.0335% (0.03 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 38 23.70 +/- 0.77 0.000% * 0.1026% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 38 16.21 +/- 0.65 0.001% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% HB ILE 89 - HG3 LYS+ 38 23.96 +/- 1.07 0.000% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 3380 (1.77, 1.24, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 6.44, residual support = 175.4: O T HB2 LYS+ 99 - HG3 LYS+ 99 2.65 +/- 0.32 99.689% * 97.9462% (0.99 10.00 6.44 175.37) = 99.999% kept T HB VAL 43 - HG12 ILE 89 7.57 +/- 0.37 0.226% * 0.3791% (0.38 10.00 0.02 0.02) = 0.001% T HB VAL 43 - HG3 LYS+ 99 13.08 +/- 0.58 0.010% * 0.9348% (0.95 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG3 LYS+ 38 10.67 +/- 1.04 0.040% * 0.1022% (0.10 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 10.78 +/- 0.42 0.029% * 0.0393% (0.40 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 17.39 +/- 0.37 0.002% * 0.3972% (0.40 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 99 18.99 +/- 1.19 0.001% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 43 - HG3 LYS+ 38 16.63 +/- 1.12 0.002% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 26.17 +/- 0.63 0.000% * 0.0969% (0.98 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG12 ILE 89 22.23 +/- 0.61 0.000% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 38 21.09 +/- 1.49 0.001% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 38 27.25 +/- 0.91 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.11 A, kept. Peak 3381 (4.01, 2.50, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.23, residual support = 113.6: * O HA GLN 116 - HG3 GLN 116 3.41 +/- 0.20 99.989% * 98.1898% (1.00 5.23 113.56) = 100.000% kept HA VAL 70 - HG3 GLN 116 19.73 +/- 0.62 0.003% * 0.3755% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLN 116 18.60 +/- 0.82 0.004% * 0.2579% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLN 116 19.92 +/- 0.83 0.003% * 0.0743% (0.20 0.02 0.02) = 0.000% HA SER 48 - HG3 GLN 116 23.48 +/- 0.45 0.001% * 0.0936% (0.25 0.02 0.02) = 0.000% HB2 SER 37 - HG3 GLN 116 27.27 +/- 0.85 0.000% * 0.1828% (0.49 0.02 0.02) = 0.000% HA LYS+ 33 - HG3 GLN 116 29.92 +/- 0.61 0.000% * 0.3257% (0.87 0.02 0.02) = 0.000% HA GLU- 29 - HG3 GLN 116 31.30 +/- 0.57 0.000% * 0.2727% (0.73 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLN 116 30.87 +/- 0.50 0.000% * 0.2277% (0.61 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 1 structures by 0.03 A, kept. Peak 3382 (2.37, 2.50, 34.75 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 5.76, residual support = 113.6: O HB2 GLN 116 - HG3 GLN 116 2.28 +/- 0.02 99.936% * 98.8834% (0.98 5.76 113.56) = 100.000% kept HB2 PRO 58 - HG3 GLN 116 8.32 +/- 1.32 0.062% * 0.1570% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 GLN 116 15.07 +/- 0.29 0.001% * 0.3140% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 GLN 116 25.03 +/- 0.45 0.000% * 0.3501% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG3 GLN 116 25.91 +/- 0.76 0.000% * 0.1982% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HG3 GLN 116 28.67 +/- 0.62 0.000% * 0.0973% (0.28 0.02 0.02) = 0.000% Distance limit 2.44 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 = 100.6: QD2 LEU 115 - HG3 GLN 116 3.59 +/- 0.32 98.341% * 98.7672% (0.97 6.80 100.58) = 99.998% kept QD1 LEU 63 - HG3 GLN 116 8.33 +/- 0.60 0.738% * 0.2068% (0.69 0.02 0.02) = 0.002% QD2 LEU 63 - HG3 GLN 116 8.31 +/- 0.88 0.893% * 0.0464% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HG3 GLN 116 15.05 +/- 0.43 0.020% * 0.2951% (0.98 0.02 0.02) = 0.000% QD1 LEU 73 - HG3 GLN 116 19.08 +/- 0.54 0.005% * 0.2068% (0.69 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 GLN 116 22.42 +/- 0.90 0.002% * 0.2951% (0.98 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 GLN 116 23.15 +/- 0.48 0.002% * 0.1826% (0.61 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.08 A, kept. Peak 3384 (2.55, 2.50, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.49, residual support = 113.6: O HG2 GLN 116 - HG3 GLN 116 1.75 +/- 0.00 99.999% * 98.9237% (0.98 1.00 5.49 113.56) = 100.000% kept HB3 PHE 95 - HG3 GLN 116 11.88 +/- 0.32 0.001% * 0.3481% (0.95 1.00 0.02 0.02) = 0.000% T HG2 GLU- 25 - HG3 GLN 116 34.32 +/- 0.59 0.000% * 0.7282% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 3385 (2.50, 2.50, 34.75 ppm): 1 diagonal assignment: * HG3 GLN 116 - HG3 GLN 116 (1.00) kept Peak 3386 (7.40, 2.50, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 3.76, residual support = 113.6: O HE21 GLN 116 - HG3 GLN 116 3.52 +/- 0.13 97.319% * 98.3328% (0.69 3.76 113.56) = 99.993% kept HN ALA 120 - HG3 GLN 116 6.58 +/- 0.41 2.536% * 0.2347% (0.31 0.02 0.74) = 0.006% HN ALA 57 - HG3 GLN 116 10.78 +/- 0.84 0.143% * 0.5812% (0.76 0.02 0.02) = 0.001% HE21 GLN 90 - HG3 GLN 116 25.28 +/- 2.60 0.001% * 0.7339% (0.97 0.02 0.02) = 0.000% HD21 ASN 35 - HG3 GLN 116 30.29 +/- 1.08 0.000% * 0.1173% (0.15 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 3387 (8.19, 2.50, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 7.4, residual support = 113.5: HN GLN 116 - HG3 GLN 116 3.86 +/- 0.14 94.950% * 98.9651% (0.69 7.40 113.56) = 99.987% kept HN THR 118 - HG3 GLN 116 7.25 +/- 0.35 2.264% * 0.3592% (0.92 0.02 0.02) = 0.009% HN GLU- 114 - HG3 GLN 116 7.23 +/- 0.56 2.460% * 0.0970% (0.25 0.02 0.52) = 0.003% HN PHE 60 - HG3 GLN 116 10.32 +/- 0.90 0.325% * 0.3892% (1.00 0.02 0.02) = 0.001% HN GLU- 15 - HG3 GLN 116 24.99 +/- 1.00 0.001% * 0.1894% (0.49 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.20 A, kept. Peak 3388 (1.33, 1.24, 26.01 ppm): 39 chemical-shift based assignments, quality = 0.916, support = 6.61, residual support = 178.5: O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.675% * 88.2996% (1.00 10.00 6.62 175.37) = 90.832% kept O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.675% * 8.9120% (0.10 10.00 6.46 208.94) = 9.168% kept QB ALA 88 - HG12 ILE 89 4.23 +/- 0.18 0.261% * 0.0247% (0.28 1.00 0.02 6.67) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 9.24 +/- 0.86 0.003% * 0.8540% (0.97 10.00 0.02 0.02) = 0.000% QB ALA 84 - HG12 ILE 89 4.11 +/- 0.30 0.333% * 0.0063% (0.07 1.00 0.02 15.17) = 0.000% QG2 THR 77 - HG12 ILE 89 5.89 +/- 0.29 0.036% * 0.0111% (0.13 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HG3 LYS+ 38 8.88 +/- 1.04 0.004% * 0.0921% (0.10 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG12 ILE 89 8.80 +/- 1.00 0.004% * 0.0261% (0.29 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.98 +/- 0.35 0.003% * 0.0221% (0.25 1.00 0.02 15.77) = 0.000% T HG2 LYS+ 111 - HG12 ILE 89 14.71 +/- 0.83 0.000% * 0.3313% (0.37 10.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 99 11.29 +/- 1.25 0.001% * 0.0302% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG12 ILE 89 10.47 +/- 0.32 0.001% * 0.0175% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 14.39 +/- 1.20 0.000% * 0.0768% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 14.01 +/- 1.17 0.000% * 0.0537% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG12 ILE 89 10.42 +/- 0.28 0.001% * 0.0089% (0.10 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 23.18 +/- 0.60 0.000% * 0.8169% (0.92 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG12 ILE 89 10.36 +/- 0.44 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 11.58 +/- 0.81 0.001% * 0.0080% (0.09 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG12 ILE 89 14.59 +/- 0.56 0.000% * 0.0311% (0.35 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 16.87 +/- 0.85 0.000% * 0.0431% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 17.92 +/- 0.47 0.000% * 0.0608% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG12 ILE 89 16.44 +/- 0.51 0.000% * 0.0218% (0.25 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG12 ILE 89 19.26 +/- 0.30 0.000% * 0.0358% (0.40 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 21.98 +/- 0.93 0.000% * 0.0643% (0.73 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 19.31 +/- 0.65 0.000% * 0.0273% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 38 13.26 +/- 1.05 0.000% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 99 19.02 +/- 0.42 0.000% * 0.0155% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG12 ILE 89 22.28 +/- 0.75 0.000% * 0.0346% (0.39 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 99 21.27 +/- 0.75 0.000% * 0.0137% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 17.66 +/- 1.36 0.000% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG12 ILE 89 22.39 +/- 0.89 0.000% * 0.0122% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 21.03 +/- 1.17 0.000% * 0.0063% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 20.51 +/- 0.74 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 22.74 +/- 0.96 0.000% * 0.0067% (0.08 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 21.50 +/- 0.64 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 22.10 +/- 0.87 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 38 20.90 +/- 0.86 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 30.57 +/- 1.13 0.000% * 0.0085% (0.10 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 38 27.01 +/- 0.78 0.000% * 0.0014% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 112 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1798 with multiple volume contributions : 432 eliminated by violation filter : 124 Peaks: selected : 2699 without assignment : 148 with assignment : 2551 with unique assignment : 2059 with multiple assignment : 492 with reference assignment : 1605 with identical reference assignment : 1294 with compatible reference assignment : 300 with incompatible reference assignment : 8 with additional reference assignment : 3 with additional assignment : 949 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QB LYS+ 33 2.6 QD2 LEU 40 4.0 HB VAL 41 2.5 QD PHE 45 5.0 HD2 PRO 52 4.0 QG2 ILE 56 3.0 QD PHE 59 4.7 QD PHE 60 2.6 HN LYS+ 65 6.0 HZ PHE 72 2.8 HA LEU 73 3.0 QB ALA 84 3.0 HD1 TRP 87 2.6 HA LYS+ 106 3.0 QG2 VAL 108 3.8 HA THR 118 4.0 QD1 ILE 119 3.1 Peak 2 (6.75, 6.75, 114.38 ppm): 1 diagonal assignment: * HZ2 TRP 27 - HZ2 TRP 27 (1.00) kept Peak 3 (7.49, 7.49, 115.54 ppm): 1 diagonal assignment: * HZ2 TRP 49 - HZ2 TRP 49 (1.00) kept Peak 4 (7.61, 7.61, 114.70 ppm): 2 diagonal assignments: * HZ2 TRP 87 - HZ2 TRP 87 (1.00) kept HN ILE 56 - HN ILE 56 (0.01) kept Peak 5 (7.18, 7.18, 125.21 ppm): 1 diagonal assignment: * HH2 TRP 49 - HH2 TRP 49 (1.00) kept Peak 6 (7.23, 7.23, 124.80 ppm): 1 diagonal assignment: * HH2 TRP 87 - HH2 TRP 87 (1.00) kept Peak 7 (7.71, 7.71, 120.66 ppm): 1 diagonal assignment: * HE3 TRP 87 - HE3 TRP 87 (1.00) kept Peak 8 (6.38, 6.38, 129.17 ppm): 1 diagonal assignment: * HZ PHE 45 - HZ PHE 45 (1.00) kept Peak 9 (6.69, 6.69, 132.41 ppm): 1 diagonal assignment: * QD PHE 72 - QD PHE 72 (1.00) kept Peak 10 (6.68, 6.68, 130.18 ppm): 1 diagonal assignment: * QE PHE 45 - QE PHE 45 (1.00) kept Peak 11 (6.71, 6.71, 127.90 ppm): 1 diagonal assignment: * HZ PHE 72 - HZ PHE 72 (1.00) kept Peak 12 (6.88, 6.88, 128.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (7.26, 7.26, 128.86 ppm): 1 diagonal assignment: * QE PHE 59 - QE PHE 59 (1.00) kept Peak 14 (7.75, 7.75, 128.42 ppm): 1 diagonal assignment: * HD1 TRP 87 - HD1 TRP 87 (1.00) kept Peak 15 (7.19, 7.19, 127.61 ppm): 1 diagonal assignment: * HD1 TRP 27 - HD1 TRP 27 (1.00) kept Peak 16 (7.35, 7.35, 128.88 ppm): 1 diagonal assignment: * HD1 TRP 49 - HD1 TRP 49 (1.00) kept Peak 17 (7.63, 7.63, 131.92 ppm): 1 diagonal assignment: * QE PHE 60 - QE PHE 60 (1.00) kept Peak 18 (7.02, 7.02, 132.19 ppm): 1 diagonal assignment: * QD PHE 95 - QD PHE 95 (1.00) kept Peak 19 (6.86, 6.86, 131.77 ppm): 1 diagonal assignment: * QD PHE 45 - QD PHE 45 (1.00) kept Peak 20 (6.85, 6.85, 130.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (6.99, 6.99, 130.46 ppm): 1 diagonal assignment: * QE PHE 72 - QE PHE 72 (1.00) kept Peak 22 (8.33, 8.33, 138.33 ppm): 1 diagonal assignment: * HE1 HIS 122 - HE1 HIS 122 (1.00) kept Peak 23 (8.58, 8.58, 136.90 ppm): 1 diagonal assignment: * HE1 HIS 22 - HE1 HIS 22 (1.00) kept Peak 24 (6.83, 6.83, 120.22 ppm): 1 diagonal assignment: * HD2 HIS 122 - HD2 HIS 122 (1.00) kept Peak 25 (7.11, 7.11, 121.95 ppm): 1 diagonal assignment: * HE3 TRP 49 - HE3 TRP 49 (1.00) kept Peak 26 (7.36, 7.36, 120.68 ppm): 1 diagonal assignment: * HD2 HIS 22 - HD2 HIS 22 (1.00) kept Peak 27 (7.12, 7.12, 119.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (7.17, 7.17, 120.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 29 (7.31, 7.32, 120.14 ppm): 1 diagonal assignment: * HE3 TRP 27 - HE3 TRP 27 (0.76) kept Peak 30 (7.13, 7.13, 131.79 ppm): 1 diagonal assignment: * QD PHE 97 - QD PHE 97 (1.00) kept Peak 31 (7.32, 7.32, 132.31 ppm): 1 diagonal assignment: * QD PHE 55 - QD PHE 55 (1.00) kept Peak 32 (7.29, 7.29, 132.36 ppm): 1 diagonal assignment: * QD PHE 60 - QD PHE 60 (1.00) kept Peak 33 (7.33, 7.33, 130.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (7.39, 7.39, 131.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 35 (7.38, 7.41, 131.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (6.31, 6.31, 122.21 ppm): 1 diagonal assignment: * HH2 TRP 27 - HH2 TRP 27 (1.00) kept Peak 37 (3.92, 7.29, 132.36 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.9, residual support = 68.3: T HA PHE 60 - QD PHE 60 3.12 +/- 0.46 99.656% * 98.3426% (0.87 10.00 3.90 68.31) = 99.999% kept T QB SER 117 - QD PHE 60 12.18 +/- 0.79 0.038% * 1.0168% (0.90 10.00 0.02 0.02) = 0.000% T QB SER 48 - QD PHE 60 13.13 +/- 0.64 0.028% * 0.4255% (0.38 10.00 0.02 0.02) = 0.000% HB THR 94 - QD PHE 60 9.18 +/- 0.64 0.192% * 0.0552% (0.49 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD PHE 60 12.95 +/- 1.02 0.039% * 0.0733% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 60 14.10 +/- 0.90 0.014% * 0.0642% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 60 12.41 +/- 0.73 0.032% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.72 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 = 66.0: O HE3 TRP 87 - HZ3 TRP 87 2.49 +/- 0.00 99.758% * 92.9101% (0.69 1.00 66.02) = 99.996% kept HN TRP 87 - HZ3 TRP 87 6.83 +/- 0.07 0.237% * 1.6408% (0.61 0.02 66.02) = 0.004% HN ALA 91 - HZ3 TRP 87 13.96 +/- 0.51 0.003% * 0.8349% (0.31 0.02 0.02) = 0.000% HN GLN 17 - HZ3 TRP 87 20.28 +/- 0.91 0.000% * 2.0674% (0.76 0.02 0.02) = 0.000% HD21 ASN 69 - HZ3 TRP 87 19.68 +/- 1.49 0.000% * 1.5315% (0.57 0.02 0.02) = 0.000% HN ALA 61 - HZ3 TRP 87 18.90 +/- 0.62 0.001% * 1.0153% (0.38 0.02 0.02) = 0.000% Distance limit 3.55 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 20.54 +/- 1.94 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 4.32 A violated in 20 structures by 16.23 A, eliminated. Peak unassigned. Peak 47 (1.15, 8.58, 136.90 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 1.08, residual support = 5.17: QB ALA 20 - HE1 HIS 22 3.74 +/- 0.20 99.983% * 93.2218% (0.76 1.08 5.17) = 100.000% kept QG2 VAL 107 - HE1 HIS 22 19.66 +/- 1.00 0.005% * 2.1393% (0.95 0.02 0.02) = 0.000% HB3 LEU 31 - HE1 HIS 22 18.10 +/- 0.53 0.008% * 0.5639% (0.25 0.02 0.02) = 0.000% HG13 ILE 103 - HE1 HIS 22 23.71 +/- 0.74 0.002% * 1.1898% (0.53 0.02 0.02) = 0.000% HG13 ILE 119 - HE1 HIS 22 22.84 +/- 0.84 0.002% * 0.6288% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 121 - HE1 HIS 22 30.33 +/- 1.26 0.000% * 2.2564% (1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.19 A, kept. Peak 48 (8.78, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.324, support = 4.79, residual support = 39.4: HN ASN 28 - HD1 TRP 27 3.70 +/- 0.08 93.979% * 35.3879% (0.25 5.07 43.79) = 89.964% kept HN GLU- 25 - HD1 TRP 27 5.93 +/- 0.25 5.797% * 63.9765% (0.99 2.30 0.23) = 10.033% kept HN ASP- 44 - HD1 TRP 27 10.31 +/- 0.59 0.219% * 0.5491% (0.98 0.02 0.02) = 0.003% HN ALA 110 - HD1 TRP 27 19.47 +/- 0.68 0.005% * 0.0864% (0.15 0.02 0.02) = 0.000% Distance limit 4.25 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 = 95.5: O HE1 TRP 27 - HD1 TRP 27 2.64 +/- 0.00 100.000% *100.0000% (0.92 1.99 95.49) = 100.000% kept Distance limit 3.29 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 = 1.21, residual support = 95.5: O HZ3 TRP 27 - HE3 TRP 27 2.49 +/- 0.00 99.998% * 99.7436% (0.89 1.21 95.49) = 100.000% kept HZ3 TRP 27 - HN LEU 67 14.97 +/- 0.34 0.002% * 0.2564% (0.14 0.02 0.02) = 0.000% Distance limit 3.60 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 = 3.36, residual support = 95.5: HA TRP 27 - HE3 TRP 27 2.35 +/- 0.07 99.996% * 98.1960% (0.96 3.36 95.49) = 100.000% kept HA ALA 91 - HE3 TRP 27 17.22 +/- 0.57 0.001% * 0.6012% (0.98 0.02 0.02) = 0.000% HA VAL 107 - HE3 TRP 27 17.42 +/- 0.27 0.001% * 0.5599% (0.91 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 67 16.64 +/- 0.34 0.001% * 0.0871% (0.14 0.02 0.02) = 0.000% HA TRP 27 - HN LEU 67 18.15 +/- 0.34 0.000% * 0.0911% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HE3 TRP 27 21.32 +/- 0.43 0.000% * 0.2276% (0.37 0.02 0.02) = 0.000% HA ALA 110 - HE3 TRP 27 18.52 +/- 0.34 0.000% * 0.0936% (0.15 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 67 17.58 +/- 0.46 0.001% * 0.0146% (0.02 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 67 24.91 +/- 0.38 0.000% * 0.0935% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HN LEU 67 21.30 +/- 0.65 0.000% * 0.0354% (0.06 0.02 0.02) = 0.000% Distance limit 3.70 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 = 3.95, residual support = 95.5: O HB3 TRP 27 - HE3 TRP 27 2.96 +/- 0.05 99.885% * 90.9817% (0.17 3.95 95.49) = 99.999% kept QE LYS+ 99 - HN LEU 67 10.05 +/- 0.56 0.071% * 0.3416% (0.13 0.02 0.02) = 0.000% QE LYS+ 99 - HE3 TRP 27 14.65 +/- 0.64 0.007% * 2.1952% (0.83 0.02 0.02) = 0.000% QE LYS+ 102 - HE3 TRP 27 16.10 +/- 0.95 0.004% * 2.5364% (0.96 0.02 0.02) = 0.000% QE LYS+ 38 - HE3 TRP 27 16.44 +/- 0.57 0.004% * 2.6049% (0.98 0.02 0.02) = 0.000% HB2 PHE 97 - HE3 TRP 27 13.84 +/- 0.41 0.010% * 0.4055% (0.15 0.02 0.02) = 0.000% HB2 PHE 97 - HN LEU 67 12.84 +/- 0.36 0.015% * 0.0631% (0.02 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 67 18.88 +/- 0.61 0.002% * 0.4053% (0.15 0.02 0.02) = 0.000% QE LYS+ 102 - HN LEU 67 19.39 +/- 0.72 0.001% * 0.3947% (0.15 0.02 0.02) = 0.000% HB3 TRP 27 - HN LEU 67 19.15 +/- 0.44 0.001% * 0.0716% (0.03 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.849, support = 1.44, residual support = 8.78: QG1 VAL 43 - HE3 TRP 27 4.39 +/- 0.47 34.712% * 71.3797% (0.99 1.50 8.49) = 79.417% kept QD2 LEU 73 - HE3 TRP 27 4.59 +/- 0.35 25.085% * 19.8462% (0.28 1.50 9.20) = 15.957% kept HG LEU 31 - HE3 TRP 27 4.51 +/- 0.41 30.105% * 4.6391% (0.41 0.24 12.72) = 4.476% kept QD1 ILE 19 - HE3 TRP 27 6.21 +/- 0.44 4.517% * 0.4633% (0.48 0.02 0.02) = 0.067% QG1 VAL 41 - HE3 TRP 27 7.22 +/- 0.64 1.815% * 0.9003% (0.94 0.02 0.02) = 0.052% QG2 VAL 18 - HN LEU 67 6.90 +/- 0.55 2.365% * 0.1367% (0.14 0.02 0.02) = 0.010% QG2 VAL 18 - HE3 TRP 27 9.59 +/- 0.43 0.324% * 0.8786% (0.91 0.02 0.02) = 0.009% QG2 THR 46 - HE3 TRP 27 9.56 +/- 0.51 0.344% * 0.7950% (0.83 0.02 0.02) = 0.009% QG1 VAL 41 - HN LEU 67 10.58 +/- 0.77 0.183% * 0.1401% (0.15 0.02 0.02) = 0.001% QG1 VAL 43 - HN LEU 67 11.67 +/- 0.32 0.092% * 0.1481% (0.15 0.02 0.02) = 0.000% QD2 LEU 73 - HN LEU 67 9.65 +/- 0.26 0.294% * 0.0412% (0.04 0.02 0.02) = 0.000% QD2 LEU 104 - HE3 TRP 27 14.33 +/- 0.66 0.028% * 0.3246% (0.34 0.02 0.02) = 0.000% QD1 ILE 19 - HN LEU 67 12.31 +/- 0.53 0.067% * 0.0721% (0.08 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 67 14.73 +/- 0.48 0.024% * 0.1237% (0.13 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 67 13.50 +/- 0.61 0.040% * 0.0505% (0.05 0.02 0.02) = 0.000% HG LEU 31 - HN LEU 67 18.28 +/- 1.03 0.006% * 0.0609% (0.06 0.02 0.02) = 0.000% Distance limit 4.32 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 = 0.385, support = 3.51, residual support = 9.19: QD1 LEU 73 - HE3 TRP 27 2.48 +/- 0.49 95.837% * 42.6844% (0.37 3.55 9.20) = 96.684% kept QD2 LEU 80 - HE3 TRP 27 5.15 +/- 0.60 2.549% * 54.8189% (0.76 2.24 8.90) = 3.302% kept QG1 VAL 83 - HE3 TRP 27 5.97 +/- 0.61 0.956% * 0.5740% (0.89 0.02 3.96) = 0.013% QD1 LEU 63 - HN LEU 67 6.42 +/- 0.28 0.497% * 0.0374% (0.06 0.02 0.02) = 0.000% QG2 ILE 89 - HE3 TRP 27 9.34 +/- 0.57 0.055% * 0.1780% (0.28 0.02 0.02) = 0.000% QD1 LEU 63 - HE3 TRP 27 11.95 +/- 0.44 0.014% * 0.2402% (0.37 0.02 0.02) = 0.000% QD1 LEU 104 - HE3 TRP 27 14.32 +/- 0.69 0.005% * 0.6054% (0.94 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 67 11.42 +/- 0.89 0.025% * 0.0942% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 67 10.20 +/- 0.93 0.032% * 0.0723% (0.11 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 67 11.83 +/- 0.55 0.025% * 0.0374% (0.06 0.02 0.02) = 0.000% QD2 LEU 115 - HE3 TRP 27 16.25 +/- 0.38 0.002% * 0.4648% (0.72 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 67 18.05 +/- 0.83 0.001% * 0.0761% (0.12 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 67 19.34 +/- 0.57 0.001% * 0.0893% (0.14 0.02 0.02) = 0.000% QG2 ILE 89 - HN LEU 67 16.82 +/- 0.33 0.002% * 0.0277% (0.04 0.02 0.02) = 0.000% Distance limit 3.93 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 = 0.72, support = 1.12, residual support = 3.4: QG2 VAL 75 - HE3 TRP 27 3.11 +/- 0.39 98.612% * 98.1436% (0.72 1.12 3.40) = 99.994% kept QG2 VAL 42 - HE3 TRP 27 9.41 +/- 0.79 0.240% * 1.3698% (0.56 0.02 0.02) = 0.003% QG2 VAL 42 - HN LEU 67 6.85 +/- 0.38 1.138% * 0.2131% (0.09 0.02 0.02) = 0.003% QG2 VAL 75 - HN LEU 67 14.66 +/- 0.23 0.011% * 0.2734% (0.11 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.01 A, kept. Peak 56 (3.48, 7.36, 120.68 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 2.43, residual support = 33.0: O T HB2 HIS 22 - HD2 HIS 22 3.58 +/- 0.42 99.995% * 99.9216% (0.92 10.00 2.43 32.97) = 100.000% kept HA LEU 63 - HD2 HIS 22 20.12 +/- 0.92 0.004% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HD2 HIS 22 24.95 +/- 1.43 0.001% * 0.0214% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.06 A, kept. Peak 57 (3.25, 7.36, 120.68 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 3.04, residual support = 33.0: O T HB3 HIS 22 - HD2 HIS 22 3.54 +/- 0.45 99.996% * 99.8217% (0.45 10.00 3.04 32.97) = 100.000% kept HD3 ARG+ 54 - HD2 HIS 22 21.18 +/- 1.85 0.004% * 0.1783% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.09 A, kept. Peak 58 (2.79, 7.36, 120.68 ppm): 5 chemical-shift based assignments, quality = 0.844, support = 0.0199, residual support = 0.0199: QE LYS+ 74 - HD2 HIS 22 9.66 +/- 1.35 57.064% * 29.7119% (0.92 0.02 0.02) = 70.254% kept HB3 ASP- 78 - HD2 HIS 22 11.88 +/- 2.05 20.005% * 19.5221% (0.61 0.02 0.02) = 16.182% kept QB CYS 50 - HD2 HIS 22 13.23 +/- 1.50 8.679% * 28.8658% (0.90 0.02 0.02) = 10.381% kept HB2 PHE 72 - HD2 HIS 22 12.52 +/- 0.54 13.748% * 4.9662% (0.15 0.02 0.02) = 2.829% kept HB3 ASN 69 - HD2 HIS 22 22.10 +/- 0.72 0.503% * 16.9340% (0.53 0.02 0.02) = 0.353% Distance limit 4.35 A violated in 20 structures by 4.39 A, eliminated. Peak unassigned. Peak 59 (1.16, 7.36, 120.68 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 2.07, residual support = 5.17: T QB ALA 20 - HD2 HIS 22 3.94 +/- 0.50 99.942% * 98.9678% (0.28 10.00 2.07 5.17) = 100.000% kept QG2 VAL 107 - HD2 HIS 22 18.28 +/- 1.08 0.012% * 0.3088% (0.87 1.00 0.02 0.02) = 0.000% QG2 THR 94 - HD2 HIS 22 15.04 +/- 1.11 0.039% * 0.0704% (0.20 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 HIS 22 20.70 +/- 0.79 0.006% * 0.3435% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HD2 HIS 22 28.27 +/- 1.19 0.001% * 0.2303% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HD2 HIS 22 27.02 +/- 1.43 0.001% * 0.0792% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.16 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 19.79 +/- 1.87 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.30 A violated in 20 structures by 15.49 A, eliminated. Peak unassigned. Peak 61 (4.58, 7.36, 120.68 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 2.76, residual support = 5.14: HA CYS 21 - HD2 HIS 22 3.25 +/- 0.67 99.835% * 97.0051% (0.95 2.76 5.14) = 99.999% kept HA ALA 47 - HD2 HIS 22 13.56 +/- 1.89 0.116% * 0.2064% (0.28 0.02 0.02) = 0.000% HA CYS 50 - HD2 HIS 22 16.26 +/- 1.81 0.028% * 0.7023% (0.95 0.02 0.02) = 0.000% HA TRP 49 - HD2 HIS 22 17.73 +/- 1.85 0.014% * 0.7424% (1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HD2 HIS 22 23.41 +/- 1.59 0.002% * 0.7165% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HD2 HIS 22 20.79 +/- 1.38 0.004% * 0.1469% (0.20 0.02 0.02) = 0.000% HA LYS+ 102 - HD2 HIS 22 23.46 +/- 0.61 0.001% * 0.4803% (0.65 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.04 A, kept. Peak 62 (4.13, 7.19, 127.61 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 3.23, residual support = 43.8: HA ASN 28 - HD1 TRP 27 4.45 +/- 0.18 94.739% * 96.8998% (1.00 3.23 43.79) = 99.990% kept HA THR 26 - HD1 TRP 27 7.63 +/- 0.08 3.854% * 0.1674% (0.28 0.02 22.08) = 0.007% HA LYS+ 81 - HD1 TRP 27 9.46 +/- 0.40 1.096% * 0.1191% (0.20 0.02 0.02) = 0.001% HA ALA 34 - HD1 TRP 27 13.59 +/- 0.47 0.118% * 0.5558% (0.92 0.02 0.02) = 0.001% HA1 GLY 101 - HD1 TRP 27 13.54 +/- 1.22 0.137% * 0.4601% (0.76 0.02 0.02) = 0.001% HA LEU 115 - HD1 TRP 27 21.18 +/- 0.55 0.009% * 0.5967% (0.99 0.02 0.02) = 0.000% HA GLU- 36 - HD1 TRP 27 16.55 +/- 0.38 0.036% * 0.0815% (0.14 0.02 0.02) = 0.000% HA ARG+ 54 - HD1 TRP 27 22.39 +/- 0.96 0.007% * 0.4136% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HD1 TRP 27 24.73 +/- 0.55 0.003% * 0.3652% (0.61 0.02 0.02) = 0.000% HA ALA 124 - HD1 TRP 27 28.22 +/- 1.08 0.002% * 0.3409% (0.57 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 6 structures by 0.46 A, kept. Peak 63 (3.77, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.75, residual support = 25.7: HA VAL 24 - HD1 TRP 27 3.00 +/- 0.36 99.993% * 99.4858% (1.00 4.75 25.72) = 100.000% kept HA LYS+ 38 - HD1 TRP 27 16.32 +/- 0.37 0.005% * 0.2881% (0.69 0.02 0.02) = 0.000% HA ALA 61 - HD1 TRP 27 19.01 +/- 0.73 0.002% * 0.0830% (0.20 0.02 0.02) = 0.000% HD2 PRO 68 - HD1 TRP 27 23.13 +/- 0.99 0.001% * 0.1431% (0.34 0.02 0.02) = 0.000% Distance limit 3.80 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 = 95.5: O T HB2 TRP 27 - HD1 TRP 27 2.60 +/- 0.00 99.969% * 99.7544% (0.65 10.00 3.66 95.49) = 100.000% kept HA THR 77 - HD1 TRP 27 10.20 +/- 0.60 0.031% * 0.1459% (0.95 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HD1 TRP 27 18.87 +/- 0.79 0.001% * 0.0998% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 95.5: O T HB3 TRP 27 - HD1 TRP 27 3.61 +/- 0.03 99.958% * 99.6316% (0.73 10.00 4.09 95.49) = 100.000% kept QE LYS+ 106 - HD1 TRP 27 15.50 +/- 1.10 0.018% * 0.1369% (1.00 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HD1 TRP 27 16.07 +/- 0.89 0.013% * 0.1267% (0.92 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HD1 TRP 27 16.39 +/- 0.42 0.011% * 0.1049% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.764, support = 2.94, residual support = 25.7: T QG2 VAL 24 - HD1 TRP 27 2.39 +/- 0.22 97.455% * 98.9859% (0.76 10.00 2.94 25.72) = 99.999% kept QG1 VAL 24 - HD1 TRP 27 4.57 +/- 0.52 2.543% * 0.0400% (0.31 1.00 0.02 25.72) = 0.001% T QG1 VAL 107 - HD1 TRP 27 16.90 +/- 0.45 0.001% * 0.8379% (0.65 10.00 0.02 0.02) = 0.000% HG LEU 63 - HD1 TRP 27 20.00 +/- 0.95 0.000% * 0.0786% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD1 TRP 27 26.25 +/- 1.18 0.000% * 0.0288% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HD1 TRP 27 27.18 +/- 0.89 0.000% * 0.0288% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.82 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 = 0.809, support = 2.85, residual support = 4.58: QG1 VAL 83 - HD1 TRP 27 2.20 +/- 0.35 88.679% * 46.2001% (0.80 2.84 3.96) = 87.584% kept QD2 LEU 80 - HD1 TRP 27 3.58 +/- 0.85 11.045% * 52.5800% (0.87 2.98 8.90) = 12.415% kept QD1 LEU 73 - HD1 TRP 27 6.50 +/- 0.47 0.252% * 0.1981% (0.49 0.02 9.20) = 0.001% QG2 ILE 89 - HD1 TRP 27 9.27 +/- 0.35 0.021% * 0.0805% (0.20 0.02 0.02) = 0.000% QD1 LEU 104 - HD1 TRP 27 16.56 +/- 0.77 0.001% * 0.4033% (0.99 0.02 0.02) = 0.000% QD1 LEU 63 - HD1 TRP 27 15.23 +/- 0.55 0.001% * 0.1981% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HD1 TRP 27 19.03 +/- 0.56 0.000% * 0.3399% (0.84 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.981, support = 0.806, residual support = 4.57: QG2 VAL 83 - HD1 TRP 27 2.88 +/- 0.48 95.085% * 39.5737% (1.00 0.75 3.96) = 93.016% kept QD2 LEU 31 - HD1 TRP 27 5.17 +/- 0.58 4.747% * 59.4799% (0.73 1.55 12.72) = 6.980% kept QD1 ILE 89 - HD1 TRP 27 8.73 +/- 0.57 0.167% * 0.9464% (0.90 0.02 0.02) = 0.004% Distance limit 3.91 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 = 95.5: O T HZ2 TRP 27 - HH2 TRP 27 2.52 +/- 0.00 99.993% * 99.5468% (0.28 10.00 1.09 95.49) = 100.000% kept HZ PHE 72 - HH2 TRP 27 12.48 +/- 0.57 0.007% * 0.4532% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 4.14 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 = 95.5: O HZ2 TRP 27 - HZ3 TRP 27 4.30 +/- 0.00 100.000% *100.0000% (0.92 1.82 95.49) = 100.000% kept Distance limit 4.35 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 = 1.21, residual support = 95.5: O HE3 TRP 27 - HZ3 TRP 27 2.49 +/- 0.00 99.941% * 95.7117% (1.00 1.21 95.49) = 99.999% kept HN THR 23 - HZ3 TRP 27 9.34 +/- 0.25 0.037% * 0.9613% (0.61 0.02 2.31) = 0.000% QE PHE 95 - HZ3 TRP 27 11.00 +/- 0.59 0.014% * 1.0253% (0.65 0.02 0.02) = 0.000% HN LYS+ 81 - HZ3 TRP 27 13.13 +/- 0.76 0.005% * 0.3529% (0.22 0.02 0.02) = 0.000% HN LEU 67 - HZ3 TRP 27 14.97 +/- 0.34 0.002% * 0.3952% (0.25 0.02 0.02) = 0.000% QD PHE 55 - HZ3 TRP 27 18.97 +/- 0.65 0.001% * 1.5536% (0.98 0.02 0.02) = 0.000% Distance limit 4.38 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 = 1.4, residual support = 8.49: T QG1 VAL 43 - HH2 TRP 27 1.77 +/- 0.05 98.490% * 99.3572% (0.92 10.00 1.40 8.49) = 99.998% kept HG LEU 31 - HH2 TRP 27 4.61 +/- 0.68 0.603% * 0.0998% (0.65 1.00 0.02 12.72) = 0.001% QG1 VAL 41 - HH2 TRP 27 5.52 +/- 1.07 0.296% * 0.1539% (1.00 1.00 0.02 0.02) = 0.000% QD2 LEU 73 - HH2 TRP 27 4.75 +/- 0.96 0.598% * 0.0751% (0.49 1.00 0.02 9.20) = 0.000% QG2 VAL 18 - HH2 TRP 27 10.42 +/- 0.57 0.003% * 0.1120% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HH2 TRP 27 8.97 +/- 0.49 0.006% * 0.0429% (0.28 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HH2 TRP 27 10.95 +/- 0.63 0.002% * 0.0936% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HH2 TRP 27 10.95 +/- 0.65 0.002% * 0.0270% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HH2 TRP 27 14.43 +/- 0.45 0.000% * 0.0385% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.916, support = 2.77, residual support = 8.42: T QG1 VAL 43 - HZ3 TRP 27 2.32 +/- 0.46 83.157% * 91.8629% (0.92 10.00 2.79 8.49) = 99.213% kept QD2 LEU 73 - HZ3 TRP 27 3.48 +/- 0.58 11.845% * 3.7529% (0.49 1.00 1.55 9.20) = 0.577% HG LEU 31 - HZ3 TRP 27 4.56 +/- 0.67 3.928% * 4.0823% (0.65 1.00 1.27 12.72) = 0.208% QG1 VAL 41 - HZ3 TRP 27 5.62 +/- 0.78 0.790% * 0.0993% (1.00 1.00 0.02 0.02) = 0.001% QD1 ILE 19 - HZ3 TRP 27 6.97 +/- 0.49 0.196% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HZ3 TRP 27 9.01 +/- 0.54 0.049% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HZ3 TRP 27 9.96 +/- 0.70 0.025% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HZ3 TRP 27 12.33 +/- 0.69 0.007% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HZ3 TRP 27 14.43 +/- 0.46 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 74 (0.58, 6.35, 121.95 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 1.5, residual support = 9.2: T QD1 LEU 73 - HZ3 TRP 27 1.88 +/- 0.27 93.318% * 97.8765% (0.90 10.00 1.50 9.20) = 99.997% kept QG2 VAL 41 - HZ3 TRP 27 3.68 +/- 0.66 6.265% * 0.0405% (0.28 1.00 0.02 0.02) = 0.003% QD2 LEU 98 - HZ3 TRP 27 4.98 +/- 0.47 0.326% * 0.0225% (0.15 1.00 0.02 0.02) = 0.000% T QD1 LEU 63 - HZ3 TRP 27 10.33 +/- 0.43 0.004% * 1.3072% (0.90 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HZ3 TRP 27 6.86 +/- 0.63 0.050% * 0.0767% (0.53 1.00 0.02 8.90) = 0.000% QD1 LEU 80 - HZ3 TRP 27 7.80 +/- 1.37 0.034% * 0.0225% (0.15 1.00 0.02 8.90) = 0.000% T QD1 LEU 104 - HZ3 TRP 27 12.28 +/- 0.69 0.001% * 0.4499% (0.31 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HZ3 TRP 27 11.78 +/- 0.77 0.002% * 0.1217% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HZ3 TRP 27 14.85 +/- 0.39 0.000% * 0.0825% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.23 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 = 1.66, residual support = 12.7: T QD2 LEU 31 - HZ3 TRP 27 2.57 +/- 0.31 98.576% * 99.7064% (0.76 10.00 1.66 12.72) = 99.998% kept QG2 VAL 83 - HZ3 TRP 27 5.75 +/- 0.57 1.273% * 0.1571% (1.00 1.00 0.02 3.96) = 0.002% QD1 ILE 89 - HZ3 TRP 27 7.93 +/- 0.37 0.151% * 0.1366% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.84 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 = 1.66, residual support = 12.7: QD2 LEU 31 - HH2 TRP 27 2.60 +/- 0.31 97.622% * 97.1417% (0.76 1.66 12.72) = 99.962% kept QG2 VAL 83 - HH2 TRP 27 5.30 +/- 0.60 2.066% * 1.5290% (1.00 0.02 3.96) = 0.033% QD1 ILE 89 - HH2 TRP 27 7.02 +/- 0.42 0.313% * 1.3293% (0.87 0.02 0.02) = 0.004% Distance limit 3.82 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 = 0.997, support = 1.48, residual support = 9.2: QD1 LEU 73 - HH2 TRP 27 3.34 +/- 0.46 67.541% * 94.8848% (1.00 1.48 9.20) = 99.904% kept QG2 VAL 41 - HH2 TRP 27 3.94 +/- 0.76 30.918% * 0.1737% (0.14 0.02 0.02) = 0.084% QD2 LEU 80 - HH2 TRP 27 7.59 +/- 0.67 0.494% * 0.9810% (0.76 0.02 8.90) = 0.008% QG1 VAL 83 - HH2 TRP 27 6.86 +/- 0.72 0.904% * 0.1981% (0.15 0.02 3.96) = 0.003% QD1 LEU 63 - HH2 TRP 27 10.44 +/- 0.44 0.061% * 1.2807% (1.00 0.02 0.02) = 0.001% QD1 LEU 104 - HH2 TRP 27 11.24 +/- 0.72 0.044% * 0.6753% (0.53 0.02 0.02) = 0.000% QD2 LEU 63 - HH2 TRP 27 11.88 +/- 0.82 0.029% * 0.7785% (0.61 0.02 0.02) = 0.000% QD2 LEU 115 - HH2 TRP 27 14.82 +/- 0.39 0.008% * 1.0278% (0.80 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.02 A, kept. Peak 78 (6.31, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.09, residual support = 95.5: O T HH2 TRP 27 - HZ2 TRP 27 2.52 +/- 0.00 100.000% *100.0000% (0.99 10.00 1.09 95.49) = 100.000% kept Distance limit 3.29 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 = 6.25: HZ2 TRP 87 - HZ2 TRP 27 1.95 +/- 0.04 99.882% * 94.8916% (0.98 0.75 6.25) = 99.997% kept HD21 ASN 28 - HZ2 TRP 27 6.12 +/- 0.37 0.113% * 2.2393% (0.87 0.02 43.79) = 0.003% QE PHE 60 - HZ2 TRP 27 11.13 +/- 2.00 0.005% * 1.7733% (0.69 0.02 0.02) = 0.000% HN LEU 63 - HZ2 TRP 27 17.44 +/- 0.61 0.000% * 0.6437% (0.25 0.02 0.02) = 0.000% HN ILE 56 - HZ2 TRP 27 19.50 +/- 0.64 0.000% * 0.4521% (0.18 0.02 0.02) = 0.000% Distance limit 4.19 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 = 95.5: O HE1 TRP 27 - HZ2 TRP 27 2.85 +/- 0.00 100.000% *100.0000% (0.90 1.20 95.49) = 100.000% kept Distance limit 4.13 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 = 6.25: HE1 TRP 87 - HZ2 TRP 27 3.63 +/- 0.51 100.000% *100.0000% (0.92 2.00 6.25) = 100.000% kept Distance limit 4.06 A violated in 0 structures by 0.03 A, kept. Peak 82 (0.05, 6.75, 114.38 ppm): 2 chemical-shift based assignments, quality = 0.673, support = 2.65, residual support = 10.8: T QD2 LEU 31 - HZ2 TRP 27 3.27 +/- 0.31 57.798% * 46.8354% (0.49 10.00 3.82 12.72) = 54.679% kept T QG2 VAL 43 - HZ2 TRP 27 3.52 +/- 0.51 42.202% * 53.1646% (0.90 10.00 1.23 8.49) = 45.321% kept Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 83 (0.08, 6.86, 131.77 ppm): 3 chemical-shift based assignments, quality = 0.898, support = 1.64, residual support = 9.02: T QD1 ILE 89 - QD PHE 45 2.86 +/- 0.20 90.600% * 86.9914% (0.90 10.00 1.63 9.12) = 98.519% kept QG2 VAL 83 - QD PHE 45 4.39 +/- 0.56 9.164% * 12.9224% (1.00 1.00 2.18 2.34) = 1.480% kept QD2 LEU 31 - QD PHE 45 7.84 +/- 0.31 0.236% * 0.0862% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.975, support = 2.44, residual support = 4.84: QG2 VAL 83 - QE PHE 45 2.45 +/- 0.51 71.940% * 39.7476% (0.98 2.04 2.34) = 63.162% kept QD1 ILE 89 - QE PHE 45 2.93 +/- 0.24 27.789% * 60.0108% (0.97 3.12 9.12) = 36.837% kept QD2 LEU 31 - QE PHE 45 6.31 +/- 0.29 0.271% * 0.2417% (0.61 0.02 0.02) = 0.001% Distance limit 3.46 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 = 17.7: T QG1 VAL 75 - QD PHE 45 2.49 +/- 0.31 99.968% * 99.9034% (1.00 10.00 2.96 17.71) = 100.000% kept QD1 LEU 115 - QD PHE 45 10.65 +/- 0.97 0.032% * 0.0966% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.71 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 = 17.7: T HB VAL 75 - QD PHE 45 3.44 +/- 0.19 98.371% * 99.7392% (0.99 10.00 2.00 17.71) = 99.999% kept HG3 LYS+ 74 - QD PHE 45 7.49 +/- 0.22 0.983% * 0.0378% (0.38 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD PHE 45 9.57 +/- 0.33 0.227% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD PHE 45 10.15 +/- 0.39 0.163% * 0.0651% (0.65 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QD PHE 45 10.31 +/- 0.50 0.150% * 0.0343% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QD PHE 45 11.60 +/- 0.38 0.071% * 0.0610% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QD PHE 45 13.01 +/- 0.22 0.035% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.85 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 = 0.635, support = 2.3, residual support = 8.74: T QG2 THR 77 - QD PHE 45 2.98 +/- 0.24 86.406% * 76.1631% (0.65 10.00 2.25 8.62) = 97.451% kept T HB3 ASP- 44 - QD PHE 45 4.54 +/- 0.10 7.375% * 23.2995% (0.20 10.00 4.41 13.34) = 2.545% kept HB3 LEU 80 - QD PHE 45 5.18 +/- 1.11 5.792% * 0.0442% (0.38 1.00 0.02 0.02) = 0.004% QB ALA 88 - QD PHE 45 7.58 +/- 0.27 0.351% * 0.1136% (0.97 1.00 0.02 0.02) = 0.001% HB2 LEU 63 - QD PHE 45 10.91 +/- 0.54 0.040% * 0.0327% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD PHE 45 12.03 +/- 0.36 0.021% * 0.0619% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD PHE 45 13.65 +/- 0.42 0.010% * 0.0714% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD PHE 45 16.23 +/- 0.42 0.004% * 0.1021% (0.87 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD PHE 45 19.08 +/- 0.53 0.001% * 0.1114% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.752, support = 0.75, residual support = 25.3: QG2 THR 94 - QD PHE 45 3.82 +/- 0.44 77.553% * 67.1270% (0.80 0.75 27.14) = 90.008% kept HG12 ILE 89 - QD PHE 45 4.82 +/- 0.30 22.328% * 25.8744% (0.31 0.75 9.12) = 9.988% kept HB3 LEU 71 - QD PHE 45 13.33 +/- 0.94 0.052% * 2.2157% (0.99 0.02 0.02) = 0.002% HG3 LYS+ 111 - QD PHE 45 13.66 +/- 0.43 0.039% * 0.8390% (0.38 0.02 0.02) = 0.001% HD2 LYS+ 112 - QD PHE 45 16.25 +/- 0.77 0.014% * 2.2355% (1.00 0.02 0.02) = 0.001% HB3 LYS+ 112 - QD PHE 45 16.15 +/- 0.60 0.015% * 1.7084% (0.76 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.01 A, kept. Peak 89 (0.45, 6.68, 130.18 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 2.31, residual support = 17.7: T QG1 VAL 75 - QE PHE 45 2.69 +/- 0.30 99.981% * 99.9191% (0.90 10.00 2.31 17.71) = 100.000% kept QD1 LEU 115 - QE PHE 45 11.96 +/- 0.95 0.019% * 0.0809% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.565, support = 0.496, residual support = 7.47: HB ILE 89 - QE PHE 45 3.69 +/- 0.41 8.528% * 93.1533% (0.61 0.60 9.12) = 81.905% kept HB VAL 43 - QE PHE 45 2.36 +/- 0.37 91.399% * 1.9192% (0.38 0.02 0.02) = 18.085% kept QD LYS+ 81 - QE PHE 45 9.14 +/- 0.36 0.037% * 1.5783% (0.31 0.02 0.02) = 0.006% QG1 ILE 56 - QE PHE 45 9.68 +/- 0.35 0.028% * 0.7890% (0.15 0.02 0.02) = 0.002% HB3 LYS+ 99 - QE PHE 45 13.17 +/- 0.60 0.005% * 1.1385% (0.22 0.02 0.02) = 0.001% HB2 LYS+ 99 - QE PHE 45 13.54 +/- 0.40 0.003% * 1.4218% (0.28 0.02 0.02) = 0.001% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 91 (1.95, 6.68, 130.18 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 2.0, residual support = 9.79: HB3 MET 96 - QE PHE 45 3.39 +/- 0.35 99.850% * 93.6218% (0.45 2.00 9.79) = 99.998% kept HB VAL 18 - QE PHE 45 11.65 +/- 1.06 0.085% * 1.4344% (0.69 0.02 0.02) = 0.001% HB2 LEU 40 - QE PHE 45 13.72 +/- 0.31 0.028% * 1.7443% (0.84 0.02 0.02) = 0.001% HB2 LEU 67 - QE PHE 45 14.18 +/- 0.46 0.021% * 0.8585% (0.41 0.02 0.02) = 0.000% HB3 ARG+ 54 - QE PHE 45 16.34 +/- 0.46 0.009% * 1.9277% (0.92 0.02 0.02) = 0.000% HB3 GLU- 14 - QE PHE 45 18.36 +/- 1.32 0.006% * 0.4133% (0.20 0.02 0.02) = 0.000% Distance limit 4.14 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 = 1.97, residual support = 9.79: T HB2 MET 96 - QE PHE 45 3.53 +/- 0.21 93.785% * 96.9942% (0.22 10.00 1.97 9.79) = 99.990% kept QG GLN 90 - QE PHE 45 6.32 +/- 1.24 5.263% * 0.0985% (0.22 1.00 0.02 0.02) = 0.006% T HB3 PHE 72 - QE PHE 45 10.13 +/- 0.86 0.215% * 0.7749% (0.18 10.00 0.02 0.02) = 0.002% HB3 ASP- 76 - QE PHE 45 8.56 +/- 0.24 0.487% * 0.3213% (0.73 1.00 0.02 0.02) = 0.002% HB2 ASP- 105 - QE PHE 45 11.74 +/- 0.41 0.070% * 0.4084% (0.92 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QE PHE 45 12.29 +/- 0.64 0.057% * 0.4270% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 45 12.41 +/- 0.58 0.053% * 0.3968% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE PHE 45 12.60 +/- 0.56 0.048% * 0.2328% (0.53 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE PHE 45 16.38 +/- 0.61 0.010% * 0.2862% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 45 16.24 +/- 1.46 0.013% * 0.0599% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.35 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 = 77.3: O T HZ PHE 45 - QE PHE 45 2.18 +/- 0.00 99.609% * 99.7396% (0.53 10.00 1.00 77.27) = 99.999% kept HZ3 TRP 27 - QE PHE 45 5.58 +/- 0.39 0.391% * 0.2604% (0.69 1.00 0.02 0.02) = 0.001% Distance limit 3.30 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 = 77.3: O QD PHE 45 - QE PHE 45 2.23 +/- 0.00 99.997% * 98.1517% (0.65 3.22 77.27) = 100.000% kept HD2 HIS 122 - QE PHE 45 12.90 +/- 0.43 0.003% * 0.8448% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - QE PHE 45 19.24 +/- 0.54 0.000% * 0.8171% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - QE PHE 45 17.84 +/- 1.28 0.000% * 0.1864% (0.20 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 95 (1.94, 6.86, 131.77 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 2.0, residual support = 9.79: HB3 MET 96 - QD PHE 45 4.52 +/- 0.18 99.078% * 96.5080% (0.80 2.00 9.79) = 99.995% kept HB VAL 18 - QD PHE 45 10.95 +/- 0.99 0.591% * 0.4111% (0.34 0.02 0.02) = 0.003% HB2 LEU 40 - QD PHE 45 14.77 +/- 0.34 0.085% * 1.2052% (1.00 0.02 0.02) = 0.001% HB3 ARG+ 54 - QD PHE 45 14.18 +/- 0.46 0.108% * 0.7310% (0.61 0.02 0.02) = 0.001% HB2 LEU 67 - QD PHE 45 14.15 +/- 0.47 0.110% * 0.1860% (0.15 0.02 0.02) = 0.000% HB3 GLU- 14 - QD PHE 45 18.61 +/- 1.30 0.024% * 0.5867% (0.49 0.02 0.02) = 0.000% HG3 MET 11 - QD PHE 45 25.86 +/- 2.75 0.004% * 0.3720% (0.31 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.24 A, kept. Peak 96 (2.22, 6.86, 131.77 ppm): 9 chemical-shift based assignments, quality = 0.871, support = 1.94, residual support = 9.2: HB2 MET 96 - QD PHE 45 5.04 +/- 0.07 86.841% * 63.5960% (0.87 2.00 9.79) = 93.951% kept HB3 ASP- 76 - QD PHE 45 7.20 +/- 0.20 10.456% * 33.9235% (0.92 1.00 0.02) = 6.034% kept HG3 MET 92 - QD PHE 45 10.43 +/- 0.74 1.286% * 0.2501% (0.34 0.02 0.02) = 0.005% HB2 ASP- 105 - QD PHE 45 11.88 +/- 0.33 0.516% * 0.5324% (0.73 0.02 0.02) = 0.005% HB VAL 70 - QD PHE 45 13.86 +/- 0.40 0.206% * 0.3287% (0.45 0.02 0.02) = 0.001% QG GLN 17 - QD PHE 45 13.96 +/- 0.64 0.202% * 0.2752% (0.38 0.02 0.02) = 0.001% HB2 GLU- 25 - QD PHE 45 13.68 +/- 0.37 0.221% * 0.2038% (0.28 0.02 0.02) = 0.001% HB2 GLU- 29 - QD PHE 45 13.69 +/- 0.68 0.227% * 0.1828% (0.25 0.02 0.02) = 0.001% HG2 GLU- 100 - QD PHE 45 17.95 +/- 0.63 0.044% * 0.7075% (0.97 0.02 0.02) = 0.001% Distance limit 4.52 A violated in 0 structures by 0.42 A, kept. Peak 97 (2.43, 6.86, 131.77 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 4.62, residual support = 77.3: O T HB3 PHE 45 - QD PHE 45 2.28 +/- 0.00 99.909% * 99.5701% (0.80 10.00 4.62 77.27) = 100.000% kept HB3 ASP- 86 - QD PHE 45 8.14 +/- 0.44 0.051% * 0.1079% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - QD PHE 45 8.63 +/- 0.34 0.035% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QD PHE 45 12.91 +/- 0.70 0.003% * 0.0996% (0.80 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - QD PHE 45 15.21 +/- 0.37 0.001% * 0.1200% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QD PHE 45 14.24 +/- 0.68 0.002% * 0.0557% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.48 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 = 77.3: O T HB2 PHE 45 - QD PHE 45 2.67 +/- 0.02 99.793% * 99.8423% (0.97 10.00 3.92 77.27) = 100.000% kept HB2 CYS 21 - QD PHE 45 7.59 +/- 0.46 0.202% * 0.0544% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - QD PHE 45 13.88 +/- 0.36 0.005% * 0.1032% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 99 (3.95, 6.86, 131.77 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 2.96, residual support = 27.1: HB THR 94 - QD PHE 45 3.87 +/- 0.31 96.360% * 93.8952% (0.69 2.96 27.14) = 99.977% kept QB SER 85 - QD PHE 45 7.77 +/- 0.42 1.753% * 0.8745% (0.95 0.02 0.02) = 0.017% QB SER 48 - QD PHE 45 10.01 +/- 0.19 0.347% * 0.7403% (0.80 0.02 0.02) = 0.003% HA ALA 88 - QD PHE 45 8.32 +/- 0.42 1.162% * 0.1426% (0.15 0.02 0.02) = 0.002% HD2 PRO 52 - QD PHE 45 10.87 +/- 0.15 0.210% * 0.2853% (0.31 0.02 0.02) = 0.001% HA2 GLY 51 - QD PHE 45 13.85 +/- 0.15 0.049% * 0.4864% (0.53 0.02 0.02) = 0.000% HA LYS+ 65 - QD PHE 45 16.15 +/- 0.28 0.020% * 0.8291% (0.90 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 45 17.32 +/- 0.32 0.013% * 0.8922% (0.97 0.02 0.02) = 0.000% HA2 GLY 16 - QD PHE 45 17.57 +/- 0.66 0.012% * 0.8745% (0.95 0.02 0.02) = 0.000% QB SER 117 - QD PHE 45 14.40 +/- 0.33 0.038% * 0.2570% (0.28 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 45 17.42 +/- 0.37 0.012% * 0.5607% (0.61 0.02 0.02) = 0.000% HA GLN 32 - QD PHE 45 15.61 +/- 0.40 0.023% * 0.1619% (0.18 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.02 A, kept. Peak 100 (4.31, 6.86, 131.77 ppm): 10 chemical-shift based assignments, quality = 0.341, support = 3.81, residual support = 13.3: HA ASP- 44 - QD PHE 45 2.57 +/- 0.08 97.892% * 92.7683% (0.34 3.81 13.34) = 99.990% kept HB THR 77 - QD PHE 45 5.21 +/- 0.41 1.742% * 0.3972% (0.28 0.02 8.62) = 0.008% HA ASP- 86 - QD PHE 45 9.20 +/- 0.31 0.049% * 1.4004% (0.98 0.02 0.02) = 0.001% HA SER 85 - QD PHE 45 7.62 +/- 0.53 0.172% * 0.3972% (0.28 0.02 0.02) = 0.001% HA TRP 87 - QD PHE 45 7.84 +/- 0.22 0.127% * 0.2204% (0.15 0.02 0.02) = 0.000% HA LEU 104 - QD PHE 45 14.34 +/- 0.28 0.003% * 1.1933% (0.84 0.02 0.02) = 0.000% HA ILE 103 - QD PHE 45 11.32 +/- 0.29 0.014% * 0.2827% (0.20 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 45 19.28 +/- 1.03 0.001% * 1.4255% (1.00 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 45 23.69 +/- 1.81 0.000% * 1.3788% (0.97 0.02 0.02) = 0.000% HA MET 11 - QD PHE 45 25.10 +/- 2.77 0.000% * 0.5362% (0.38 0.02 0.02) = 0.000% Distance limit 4.41 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 = 77.3: HA PHE 45 - QD PHE 45 3.17 +/- 0.05 99.558% * 96.5639% (0.25 4.62 77.27) = 99.997% kept HA MET 92 - QD PHE 45 8.47 +/- 0.75 0.377% * 0.4179% (0.25 0.02 0.02) = 0.002% HA VAL 41 - QD PHE 45 10.94 +/- 0.18 0.059% * 1.3421% (0.80 0.02 0.02) = 0.001% HA HIS 122 - QD PHE 45 15.91 +/- 0.48 0.006% * 1.6761% (1.00 0.02 0.02) = 0.000% Distance limit 4.32 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 = 4.91, residual support = 75.7: HN PHE 45 - QD PHE 45 2.09 +/- 0.18 96.920% * 55.9930% (0.45 4.94 77.27) = 97.609% kept HN ASP- 44 - QD PHE 45 3.91 +/- 0.21 3.062% * 43.4131% (0.45 3.83 13.34) = 2.391% kept HN ALA 110 - QD PHE 45 9.24 +/- 0.28 0.014% * 0.3476% (0.69 0.02 0.02) = 0.000% HN GLU- 25 - QD PHE 45 11.88 +/- 0.34 0.003% * 0.2463% (0.49 0.02 0.02) = 0.000% Distance limit 4.29 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 = 77.3: O QE PHE 45 - HZ PHE 45 2.18 +/- 0.00 99.994% * 97.6566% (0.98 1.00 77.27) = 100.000% kept QD PHE 72 - HZ PHE 45 11.06 +/- 0.43 0.006% * 1.7284% (0.87 0.02 0.02) = 0.000% HD22 ASN 69 - HZ PHE 45 20.34 +/- 1.05 0.000% * 0.6150% (0.31 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.681, support = 3.91, residual support = 38.1: HN CYS 50 - HD1 TRP 49 1.97 +/- 0.12 35.384% * 64.9275% (0.98 3.26 3.93) = 50.518% kept HN TRP 49 - HD1 TRP 49 1.78 +/- 0.04 64.616% * 34.8262% (0.38 4.57 73.02) = 49.482% kept HN VAL 83 - HD1 TRP 49 15.85 +/- 0.49 0.000% * 0.2462% (0.61 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 105 (11.09, 7.35, 128.88 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 2.07, residual support = 73.0: O HE1 TRP 49 - HD1 TRP 49 2.64 +/- 0.00 100.000% *100.0000% (0.84 2.07 73.02) = 100.000% kept Distance limit 3.25 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 = 73.0: O HH2 TRP 49 - HZ2 TRP 49 2.52 +/- 0.00 99.999% * 98.0741% (0.41 1.00 73.02) = 100.000% kept QD PHE 97 - HZ2 TRP 49 17.50 +/- 0.78 0.001% * 0.7362% (0.15 0.02 0.02) = 0.000% HE21 GLN 30 - HZ2 TRP 49 22.32 +/- 1.15 0.000% * 1.1897% (0.25 0.02 0.02) = 0.000% Distance limit 3.26 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 = 73.0: O HE1 TRP 49 - HZ2 TRP 49 2.85 +/- 0.00 100.000% *100.0000% (0.53 1.00 73.02) = 100.000% kept Distance limit 4.03 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 = 73.0: O HZ2 TRP 49 - HH2 TRP 49 2.52 +/- 0.00 100.000% * 98.7227% (1.00 1.00 73.02) = 100.000% kept HN LYS+ 121 - HH2 TRP 49 23.94 +/- 1.03 0.000% * 1.2773% (0.65 0.02 0.02) = 0.000% Distance limit 3.13 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 = 0.933, support = 1.24, residual support = 4.86: QG2 VAL 83 - HZ PHE 45 2.95 +/- 0.45 68.018% * 43.3295% (0.99 1.03 2.34) = 62.841% kept QD1 ILE 89 - HZ PHE 45 3.44 +/- 0.33 31.114% * 55.9931% (0.84 1.58 9.12) = 37.147% kept QD2 LEU 31 - HZ PHE 45 6.30 +/- 0.42 0.869% * 0.6773% (0.80 0.02 0.02) = 0.013% Distance limit 4.19 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 = 3.75, residual support = 73.0: O T HB2 TRP 49 - HD1 TRP 49 3.91 +/- 0.01 99.719% * 99.5547% (0.65 10.00 3.75 73.02) = 100.000% kept HA VAL 75 - HD1 TRP 49 12.49 +/- 0.31 0.094% * 0.0871% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 84 - HD1 TRP 49 13.24 +/- 0.38 0.067% * 0.0690% (0.45 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - HD1 TRP 49 13.65 +/- 0.61 0.057% * 0.0475% (0.31 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - HD1 TRP 49 13.80 +/- 0.90 0.057% * 0.0428% (0.28 1.00 0.02 0.02) = 0.000% HA ILE 119 - HD1 TRP 49 21.71 +/- 0.48 0.003% * 0.1117% (0.73 1.00 0.02 0.02) = 0.000% HA THR 118 - HD1 TRP 49 23.09 +/- 0.43 0.002% * 0.0871% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.04 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 = 3.75, residual support = 73.0: O T HB3 TRP 49 - HD1 TRP 49 3.19 +/- 0.06 99.993% * 99.9191% (0.90 10.00 3.75 73.02) = 100.000% kept HB3 PHE 59 - HD1 TRP 49 15.75 +/- 0.38 0.007% * 0.0809% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 4.07, residual support = 17.0: QB ALA 47 - HD1 TRP 49 1.74 +/- 0.02 99.999% * 99.0960% (0.84 4.07 16.97) = 100.000% kept QG1 VAL 42 - HD1 TRP 49 15.20 +/- 0.37 0.000% * 0.4236% (0.73 0.02 0.02) = 0.000% QB ALA 64 - HD1 TRP 49 16.46 +/- 0.51 0.000% * 0.2615% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HD1 TRP 49 16.46 +/- 1.10 0.000% * 0.2189% (0.38 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 118 (1.84, 7.49, 115.54 ppm): 13 chemical-shift based assignments, quality = 0.867, support = 0.75, residual support = 3.48: HB3 PRO 52 - HZ2 TRP 49 4.31 +/- 0.06 98.285% * 69.1350% (0.87 1.00 0.75 3.48) = 99.967% kept HG2 ARG+ 54 - HZ2 TRP 49 9.20 +/- 0.60 1.154% * 1.4599% (0.69 1.00 0.02 0.02) = 0.025% HB3 GLN 90 - HZ2 TRP 49 11.20 +/- 0.65 0.346% * 0.9529% (0.45 1.00 0.02 0.02) = 0.005% QB LYS+ 81 - HZ2 TRP 49 13.35 +/- 0.79 0.122% * 0.7977% (0.38 1.00 0.02 0.02) = 0.001% T HG LEU 123 - HZ2 TRP 49 24.75 +/- 0.85 0.003% * 18.4360% (0.87 10.00 0.02 0.02) = 0.001% QB LYS+ 106 - HZ2 TRP 49 14.92 +/- 0.67 0.060% * 0.7250% (0.34 1.00 0.02 0.02) = 0.001% HB3 ASP- 105 - HZ2 TRP 49 21.03 +/- 1.03 0.008% * 1.3749% (0.65 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HZ2 TRP 49 21.83 +/- 0.64 0.006% * 1.2891% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 49 23.10 +/- 0.78 0.004% * 1.5433% (0.73 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HZ2 TRP 49 21.79 +/- 0.58 0.006% * 0.5909% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 41 - HZ2 TRP 49 24.33 +/- 0.50 0.003% * 0.9529% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 49 26.28 +/- 0.46 0.002% * 1.1182% (0.53 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 49 29.97 +/- 0.93 0.001% * 1.6243% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.29 A, kept. Peak 119 (0.38, 7.49, 115.54 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 2.14, residual support = 17.0: QB ALA 47 - HZ2 TRP 49 4.34 +/- 0.06 99.816% * 98.0981% (0.69 2.14 16.97) = 99.999% kept QG1 VAL 42 - HZ2 TRP 49 15.23 +/- 0.57 0.055% * 0.7572% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 112 - HZ2 TRP 49 13.84 +/- 1.03 0.105% * 0.3335% (0.25 0.02 0.02) = 0.000% QB ALA 64 - HZ2 TRP 49 17.45 +/- 0.58 0.024% * 0.8112% (0.61 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.38 A, kept. Peak 120 (2.30, 7.18, 125.21 ppm): 10 chemical-shift based assignments, quality = 0.356, support = 0.73, residual support = 3.38: HG2 PRO 52 - HH2 TRP 49 4.17 +/- 0.42 70.176% * 73.0242% (0.34 0.75 3.48) = 97.201% kept HG2 MET 92 - HH2 TRP 49 5.28 +/- 1.10 29.724% * 4.9520% (0.87 0.02 0.02) = 2.792% kept QG GLU- 114 - HH2 TRP 49 13.66 +/- 1.13 0.066% * 4.5712% (0.80 0.02 0.02) = 0.006% HB2 GLU- 79 - HH2 TRP 49 17.69 +/- 0.54 0.013% * 4.1454% (0.73 0.02 0.02) = 0.001% HB2 ASP- 44 - HH2 TRP 49 16.63 +/- 0.59 0.019% * 0.9998% (0.18 0.02 0.02) = 0.000% QG GLU- 15 - HH2 TRP 49 27.77 +/- 0.94 0.001% * 1.4235% (0.25 0.02 0.02) = 0.000% QB MET 11 - HH2 TRP 49 35.48 +/- 3.36 0.000% * 3.9214% (0.69 0.02 0.02) = 0.000% QG GLU- 14 - HH2 TRP 49 27.44 +/- 1.77 0.001% * 0.8808% (0.15 0.02 0.02) = 0.000% HG3 GLU- 36 - HH2 TRP 49 36.96 +/- 0.49 0.000% * 4.9520% (0.87 0.02 0.02) = 0.000% HG3 GLU- 25 - HH2 TRP 49 30.10 +/- 0.58 0.001% * 1.1298% (0.20 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.01 A, kept. Peak 121 (1.84, 7.18, 125.21 ppm): 13 chemical-shift based assignments, quality = 0.867, support = 2.0, residual support = 3.48: HB3 PRO 52 - HH2 TRP 49 4.05 +/- 0.24 98.856% * 92.8146% (0.87 2.00 3.48) = 99.991% kept HG2 ARG+ 54 - HH2 TRP 49 9.11 +/- 0.77 0.985% * 0.7350% (0.69 0.02 0.02) = 0.008% HB3 GLN 90 - HH2 TRP 49 13.41 +/- 0.72 0.083% * 0.4797% (0.45 0.02 0.02) = 0.000% QB LYS+ 81 - HH2 TRP 49 15.38 +/- 0.78 0.038% * 0.4016% (0.38 0.02 0.02) = 0.000% QB LYS+ 106 - HH2 TRP 49 16.50 +/- 0.73 0.022% * 0.3650% (0.34 0.02 0.02) = 0.000% HB3 ASP- 105 - HH2 TRP 49 22.52 +/- 1.12 0.003% * 0.6922% (0.65 0.02 0.02) = 0.000% HG12 ILE 103 - HH2 TRP 49 23.88 +/- 0.70 0.002% * 0.6490% (0.61 0.02 0.02) = 0.000% HG LEU 123 - HH2 TRP 49 25.63 +/- 1.01 0.002% * 0.9281% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HH2 TRP 49 25.07 +/- 0.85 0.002% * 0.7770% (0.73 0.02 0.02) = 0.000% QB LYS+ 66 - HH2 TRP 49 22.75 +/- 0.67 0.003% * 0.2975% (0.28 0.02 0.02) = 0.000% HB VAL 41 - HH2 TRP 49 26.49 +/- 0.51 0.001% * 0.4797% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HH2 TRP 49 28.30 +/- 0.46 0.001% * 0.5629% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HH2 TRP 49 31.35 +/- 0.97 0.000% * 0.8177% (0.76 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.10 A, kept. Peak 122 (3.36, 7.32, 132.31 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 2.23, residual support = 18.9: O QB PHE 55 - QD PHE 55 2.14 +/- 0.00 99.694% * 93.9748% (0.25 2.23 18.94) = 99.994% kept HD2 ARG+ 54 - QD PHE 55 6.44 +/- 0.79 0.205% * 2.0503% (0.61 0.02 2.29) = 0.004% HB3 CYS 53 - QD PHE 55 7.79 +/- 0.68 0.051% * 1.7785% (0.53 0.02 0.02) = 0.001% HD3 PRO 93 - QD PHE 55 8.05 +/- 0.95 0.050% * 1.1531% (0.34 0.02 0.02) = 0.001% HD3 PRO 68 - QD PHE 55 18.53 +/- 0.89 0.000% * 1.0433% (0.31 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.849, support = 1.74, residual support = 17.4: HA PHE 55 - QD PHE 55 3.29 +/- 0.28 91.889% * 48.2694% (0.84 1.76 18.94) = 91.674% kept HA ALA 110 - QD PHE 55 5.21 +/- 0.59 7.966% * 50.5634% (1.00 1.54 0.50) = 8.325% kept HA VAL 107 - QD PHE 55 10.46 +/- 0.38 0.100% * 0.2239% (0.34 0.02 0.02) = 0.000% HA GLN 90 - QD PHE 55 15.77 +/- 0.97 0.010% * 0.6334% (0.97 0.02 0.02) = 0.000% HA ALA 91 - QD PHE 55 13.55 +/- 1.08 0.027% * 0.1461% (0.22 0.02 0.02) = 0.000% HA VAL 42 - QD PHE 55 16.06 +/- 0.46 0.008% * 0.1637% (0.25 0.02 0.02) = 0.000% Distance limit 3.89 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 = 0.75, support = 0.485, residual support = 0.482: QB ALA 110 - QD PHE 55 4.12 +/- 0.51 86.081% * 35.7736% (0.80 1.00 0.44 0.50) = 89.707% kept HB3 LEU 115 - QD PHE 55 6.01 +/- 0.52 12.330% * 28.2044% (0.31 1.00 0.90 0.35) = 10.131% kept T QG LYS+ 66 - QD PHE 55 12.61 +/- 1.12 0.147% * 19.2620% (0.95 10.00 0.02 0.02) = 0.083% QB ALA 61 - QD PHE 55 8.72 +/- 0.68 1.290% * 1.9651% (0.97 1.00 0.02 0.02) = 0.074% T HG LEU 67 - QD PHE 55 17.31 +/- 1.03 0.020% * 4.5334% (0.22 10.00 0.02 0.02) = 0.003% HB3 LEU 67 - QD PHE 55 17.69 +/- 0.85 0.017% * 2.0362% (1.00 1.00 0.02 0.02) = 0.001% HG LEU 73 - QD PHE 55 18.78 +/- 0.60 0.011% * 1.6305% (0.80 1.00 0.02 0.02) = 0.001% HD3 LYS+ 121 - QD PHE 55 15.62 +/- 0.59 0.034% * 0.4030% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD PHE 55 15.42 +/- 0.96 0.037% * 0.3566% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD PHE 55 20.24 +/- 1.30 0.007% * 1.7008% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 55 20.66 +/- 0.79 0.006% * 1.4786% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD PHE 55 18.94 +/- 0.57 0.011% * 0.6285% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 55 20.33 +/- 1.15 0.007% * 0.6285% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 55 24.98 +/- 0.95 0.002% * 1.3987% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 3 structures by 0.30 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 125 (0.58, 7.32, 132.31 ppm): 7 chemical-shift based assignments, quality = 0.86, support = 0.0197, residual support = 0.333: QD2 LEU 115 - QD PHE 55 4.80 +/- 0.41 95.792% * 6.9139% (0.87 1.00 0.02 0.35) = 95.490% kept QD1 LEU 63 - QD PHE 55 8.97 +/- 0.76 2.741% * 7.9528% (1.00 1.00 0.02 0.02) = 3.143% kept QD2 LEU 63 - QD PHE 55 10.30 +/- 0.90 1.264% * 4.1935% (0.53 1.00 0.02 0.02) = 0.764% T QD2 LEU 80 - QD PHE 55 17.31 +/- 0.90 0.050% * 66.5753% (0.84 10.00 0.02 0.02) = 0.484% QD1 LEU 73 - QD PHE 55 16.66 +/- 0.72 0.062% * 7.9528% (1.00 1.00 0.02 0.02) = 0.071% QD1 LEU 104 - QD PHE 55 16.83 +/- 0.43 0.058% * 4.8344% (0.61 1.00 0.02 0.02) = 0.040% QG1 VAL 83 - QD PHE 55 18.44 +/- 0.55 0.033% * 1.5774% (0.20 1.00 0.02 0.02) = 0.008% Distance limit 3.97 A violated in 15 structures by 0.82 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 2.73 +/- 0.69 99.975% * 72.5341% (0.99 0.02 0.02) = 99.990% kept HB3 TRP 49 - QE PHE 95 13.82 +/- 0.59 0.025% * 27.4659% (0.38 0.02 0.02) = 0.010% Distance limit 3.91 A violated in 1 structures by 0.06 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 = 0.302, support = 2.65, residual support = 42.2: HB VAL 107 - QE PHE 95 4.53 +/- 0.43 68.405% * 63.5781% (0.28 1.00 2.86 45.53) = 92.696% kept T QE LYS+ 112 - QE PHE 95 5.75 +/- 0.88 20.625% * 10.9884% (0.69 10.00 0.02 0.02) = 4.830% kept HB3 PHE 45 - QE PHE 95 7.21 +/- 0.60 5.887% * 12.9508% (0.69 1.00 0.24 1.89) = 1.625% kept T HB3 ASP- 62 - QE PHE 95 7.74 +/- 0.86 4.362% * 9.0567% (0.57 10.00 0.02 0.02) = 0.842% HG3 MET 96 - QE PHE 95 9.94 +/- 0.25 0.661% * 0.3166% (0.20 1.00 0.02 11.99) = 0.004% HB3 ASP- 86 - QE PHE 95 15.23 +/- 0.36 0.051% * 1.5132% (0.95 1.00 0.02 0.02) = 0.002% HG2 GLU- 29 - QE PHE 95 20.27 +/- 0.74 0.009% * 1.5961% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 1 structures by 0.09 A, kept. Peak 129 (1.70, 7.33, 131.79 ppm): 10 chemical-shift based assignments, quality = 0.526, support = 0.601, residual support = 0.842: QG1 ILE 56 - QE PHE 95 1.93 +/- 0.17 99.621% * 73.0744% (0.53 0.60 0.84) = 99.989% kept HG3 PRO 93 - QE PHE 95 6.23 +/- 0.63 0.305% * 1.7337% (0.38 0.02 0.02) = 0.007% HB3 MET 92 - QE PHE 95 8.39 +/- 0.75 0.046% * 3.6990% (0.80 0.02 0.02) = 0.002% QD LYS+ 106 - QE PHE 95 9.91 +/- 0.47 0.008% * 4.6092% (1.00 0.02 0.02) = 0.001% HD2 LYS+ 111 - QE PHE 95 10.08 +/- 0.79 0.011% * 3.1731% (0.69 0.02 0.02) = 0.000% HB2 LEU 73 - QE PHE 95 10.07 +/- 0.80 0.005% * 4.2643% (0.92 0.02 0.02) = 0.000% QD LYS+ 99 - QE PHE 95 13.96 +/- 0.40 0.001% * 4.6195% (1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE PHE 95 12.93 +/- 0.68 0.001% * 1.8991% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE PHE 95 14.46 +/- 0.65 0.001% * 1.8991% (0.41 0.02 0.02) = 0.000% QD LYS+ 102 - QE PHE 95 16.64 +/- 0.72 0.000% * 1.0285% (0.22 0.02 0.02) = 0.000% Distance limit 4.24 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 = 2.61, residual support = 45.5: QG2 VAL 107 - QE PHE 95 3.16 +/- 0.51 96.801% * 96.0346% (0.69 1.00 2.61 45.53) = 99.984% kept QG2 THR 94 - QE PHE 95 6.12 +/- 0.27 2.450% * 0.3650% (0.34 1.00 0.02 13.94) = 0.010% T QB ALA 20 - QE PHE 95 10.19 +/- 0.73 0.167% * 1.6512% (0.15 10.00 0.02 0.02) = 0.003% HB3 LYS+ 112 - QE PHE 95 8.17 +/- 0.56 0.501% * 0.4016% (0.38 1.00 0.02 0.02) = 0.002% HG13 ILE 103 - QE PHE 95 11.61 +/- 0.25 0.057% * 1.0678% (1.00 1.00 0.02 0.02) = 0.001% HG2 LYS+ 121 - QE PHE 95 13.14 +/- 0.55 0.024% * 0.4798% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.29 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 = 0.882, support = 2.4, residual support = 5.87: QD2 LEU 115 - QE PHE 95 3.53 +/- 0.56 74.997% * 65.0244% (0.87 1.00 2.59 6.40) = 88.313% kept QD1 LEU 63 - QE PHE 95 4.55 +/- 0.63 22.377% * 28.7844% (1.00 1.00 1.00 1.83) = 11.664% kept QD2 LEU 63 - QE PHE 95 6.48 +/- 0.85 2.228% * 0.3050% (0.53 1.00 0.02 1.83) = 0.012% T QD2 LEU 80 - QE PHE 95 11.57 +/- 0.75 0.087% * 4.8416% (0.84 10.00 0.02 0.02) = 0.008% QD1 LEU 73 - QE PHE 95 10.08 +/- 0.70 0.195% * 0.5784% (1.00 1.00 0.02 0.02) = 0.002% QD1 LEU 104 - QE PHE 95 12.01 +/- 0.54 0.061% * 0.3516% (0.61 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QE PHE 95 12.63 +/- 0.57 0.055% * 0.1147% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.03 A, kept. Peak 132 (0.41, 7.33, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 1.5, residual support = 6.4: T QD1 LEU 115 - QE PHE 95 3.53 +/- 0.82 96.237% * 99.7022% (0.34 10.00 1.50 6.40) = 99.994% kept QB ALA 64 - QE PHE 95 7.49 +/- 0.54 1.795% * 0.2206% (0.57 1.00 0.02 0.02) = 0.004% QG1 VAL 75 - QE PHE 95 7.90 +/- 1.01 1.969% * 0.0771% (0.20 1.00 0.02 0.02) = 0.002% Distance limit 3.94 A violated in 2 structures by 0.17 A, kept. Peak 133 (7.62, 7.29, 132.36 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 1.12, residual support = 68.3: O QE PHE 60 - QD PHE 60 2.23 +/- 0.00 99.477% * 96.3440% (0.84 1.12 68.31) = 99.998% kept HN LEU 63 - QD PHE 60 5.38 +/- 0.21 0.520% * 0.3174% (0.15 0.02 11.34) = 0.002% HZ2 TRP 87 - QD PHE 60 12.88 +/- 0.70 0.003% * 1.8448% (0.90 0.02 0.02) = 0.000% HD21 ASN 28 - QD PHE 60 15.19 +/- 0.78 0.001% * 1.4937% (0.73 0.02 0.02) = 0.000% Distance limit 3.40 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 = 3.82, residual support = 68.3: O T HB3 PHE 60 - QD PHE 60 2.45 +/- 0.13 99.829% * 99.7227% (0.73 10.00 3.82 68.31) = 100.000% kept QE LYS+ 65 - QD PHE 60 8.03 +/- 0.96 0.112% * 0.0241% (0.18 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD PHE 60 9.64 +/- 1.04 0.036% * 0.0212% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - QD PHE 60 11.94 +/- 0.86 0.009% * 0.0723% (0.53 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 60 11.68 +/- 0.68 0.011% * 0.0186% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD PHE 60 16.63 +/- 0.94 0.001% * 0.0943% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD PHE 60 14.74 +/- 0.61 0.002% * 0.0468% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.89 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 = 0.883, support = 0.0199, residual support = 0.338: QD1 ILE 56 - QD PHE 60 6.14 +/- 1.28 48.009% * 20.0170% (0.99 1.00 0.02 0.02) = 51.124% kept QD2 LEU 73 - QD PHE 60 5.97 +/- 1.09 49.145% * 16.8689% (0.84 1.00 0.02 0.74) = 44.103% kept T QG1 VAL 41 - QD PHE 60 9.22 +/- 0.84 2.336% * 35.3689% (0.18 10.00 0.02 0.02) = 4.396% kept HG LEU 31 - QD PHE 60 13.02 +/- 1.01 0.321% * 13.8726% (0.69 1.00 0.02 0.02) = 0.237% HG3 LYS+ 121 - QD PHE 60 14.18 +/- 1.08 0.189% * 13.8726% (0.69 1.00 0.02 0.02) = 0.139% Distance limit 3.57 A violated in 19 structures by 1.27 A, eliminated. Peak unassigned. Peak 139 (0.40, 7.29, 132.36 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 1.7, residual support = 2.47: QB ALA 64 - QD PHE 60 3.74 +/- 0.33 100.000% *100.0000% (0.95 1.70 2.47) = 100.000% kept Distance limit 3.50 A violated in 2 structures by 0.29 A, kept. Peak 140 (8.40, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.1, residual support = 62.6: HN PHE 97 - QD PHE 97 3.28 +/- 0.55 99.623% * 99.3275% (0.97 4.10 62.62) = 99.998% kept HN LEU 115 - QD PHE 97 8.96 +/- 0.29 0.331% * 0.4850% (0.97 0.02 0.02) = 0.002% HN ASP- 113 - QD PHE 97 12.44 +/- 0.20 0.044% * 0.0995% (0.20 0.02 0.02) = 0.000% HN ALA 12 - QD PHE 97 22.35 +/- 2.09 0.002% * 0.0880% (0.18 0.02 0.02) = 0.000% Distance limit 4.15 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 = 0.709, support = 0.0199, residual support = 0.0199: HA ILE 119 - QD PHE 97 5.06 +/- 0.52 61.519% * 20.8964% (0.76 0.02 0.02) = 67.060% kept HA THR 118 - QD PHE 97 5.53 +/- 0.33 37.411% * 16.5844% (0.61 0.02 0.02) = 32.366% kept HA ALA 84 - QD PHE 97 13.01 +/- 0.59 0.213% * 13.3093% (0.49 0.02 0.02) = 0.148% HA2 GLY 109 - QD PHE 97 12.04 +/- 0.40 0.322% * 8.4394% (0.31 0.02 0.02) = 0.142% HA VAL 75 - QD PHE 97 13.36 +/- 0.66 0.186% * 14.3858% (0.53 0.02 0.02) = 0.140% HD3 PRO 58 - QD PHE 97 11.90 +/- 0.41 0.337% * 7.6024% (0.28 0.02 0.02) = 0.133% HB2 TRP 49 - QD PHE 97 20.84 +/- 0.47 0.012% * 18.7822% (0.69 0.02 0.02) = 0.012% Distance limit 3.81 A violated in 18 structures by 0.79 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 2.35 +/- 0.10 99.164% * 99.6874% (0.90 10.00 2.44 62.62) = 99.999% kept QE LYS+ 106 - QD PHE 97 6.81 +/- 0.87 0.309% * 0.1051% (0.95 1.00 0.02 11.01) = 0.000% QE LYS+ 99 - QD PHE 97 6.37 +/- 1.04 0.437% * 0.0220% (0.20 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QD PHE 97 8.04 +/- 0.79 0.087% * 0.0890% (0.80 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 97 13.99 +/- 0.77 0.003% * 0.0964% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.12 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 2.59 +/- 0.15 99.951% * 99.7112% (1.00 10.00 2.74 62.62) = 100.000% kept HB2 GLN 116 - QD PHE 97 10.80 +/- 0.26 0.020% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QD PHE 97 10.94 +/- 0.70 0.020% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - QD PHE 97 12.67 +/- 0.60 0.008% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QD PHE 97 17.43 +/- 0.89 0.001% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.828, support = 0.973, residual support = 2.39: QG1 VAL 107 - QD PHE 97 4.16 +/- 0.20 86.156% * 85.0051% (0.84 0.99 2.44) = 98.174% kept HG13 ILE 119 - QD PHE 97 5.90 +/- 0.80 13.607% * 9.9876% (0.41 0.24 0.02) = 1.822% kept HD3 LYS+ 112 - QD PHE 97 13.60 +/- 0.84 0.077% * 2.0210% (0.98 0.02 0.02) = 0.002% HB3 LEU 31 - QD PHE 97 12.56 +/- 0.65 0.127% * 0.9244% (0.45 0.02 0.02) = 0.002% QG1 VAL 24 - QD PHE 97 15.87 +/- 0.92 0.034% * 2.0618% (1.00 0.02 0.02) = 0.001% Distance limit 3.58 A violated in 7 structures by 0.47 A, kept. Peak 145 (1.02, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.691, support = 3.25, residual support = 17.5: HB2 LEU 104 - QD PHE 97 4.37 +/- 0.35 81.048% * 90.2212% (0.69 3.30 17.84) = 98.356% kept QD1 ILE 119 - QD PHE 97 6.19 +/- 0.75 13.506% * 8.8767% (0.95 0.24 0.02) = 1.613% kept QG2 VAL 108 - QD PHE 97 6.98 +/- 0.52 5.200% * 0.4190% (0.53 0.02 0.02) = 0.029% HB VAL 75 - QD PHE 97 11.80 +/- 1.09 0.245% * 0.4830% (0.61 0.02 0.02) = 0.002% Distance limit 3.72 A violated in 7 structures by 0.47 A, kept. Peak 146 (0.20, 7.13, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.207, support = 0.02, residual support = 0.02: QG2 THR 118 - QD PHE 97 2.66 +/- 0.32 96.377% * 36.7154% (0.20 0.02 0.02) = 93.915% kept QG2 VAL 70 - QD PHE 97 4.76 +/- 0.65 3.623% * 63.2846% (0.34 0.02 0.02) = 6.085% kept Distance limit 3.85 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 = 0.993, support = 0.0199, residual support = 0.0199: QB ALA 64 - QD PHE 97 7.92 +/- 0.41 96.368% * 85.0969% (1.00 0.02 0.02) = 99.344% kept QB ALA 47 - QD PHE 97 13.79 +/- 0.46 3.632% * 14.9031% (0.18 0.02 0.02) = 0.656% Distance limit 4.16 A violated in 20 structures by 3.76 A, eliminated. Peak unassigned. Peak 148 (8.40, 7.19, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 2.23, residual support = 17.1: HN LEU 115 - QD PHE 59 4.82 +/- 0.38 92.133% * 98.7734% (0.97 2.23 17.10) = 99.966% kept HN PHE 97 - QD PHE 59 8.91 +/- 0.49 2.375% * 0.8846% (0.97 0.02 0.02) = 0.023% HN ASP- 113 - QD PHE 59 7.83 +/- 0.25 5.484% * 0.1814% (0.20 0.02 0.02) = 0.011% HN ALA 12 - QD PHE 59 23.72 +/- 1.75 0.008% * 0.1605% (0.18 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 6 structures by 0.50 A, kept. Peak 149 (4.37, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.606, support = 2.31, residual support = 52.4: HA PHE 59 - QD PHE 59 3.22 +/- 0.33 85.297% * 66.7811% (0.61 2.40 54.98) = 92.956% kept HA ILE 56 - QD PHE 59 4.61 +/- 0.56 14.192% * 30.3880% (0.61 1.09 17.80) = 7.038% kept HA ASP- 113 - QD PHE 59 8.01 +/- 0.26 0.392% * 0.9152% (1.00 0.02 0.02) = 0.006% HA LEU 123 - QD PHE 59 10.34 +/- 0.58 0.090% * 0.4464% (0.49 0.02 0.02) = 0.001% HA LYS+ 99 - QD PHE 59 13.81 +/- 0.44 0.016% * 0.7344% (0.80 0.02 0.02) = 0.000% HA TRP 87 - QD PHE 59 14.88 +/- 0.71 0.010% * 0.1415% (0.15 0.02 0.02) = 0.000% HA ASN 35 - QD PHE 59 18.87 +/- 0.75 0.002% * 0.5933% (0.65 0.02 0.02) = 0.000% Distance limit 3.88 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 = 0.992, support = 0.02, residual support = 12.8: T HA ILE 119 - QD PHE 59 4.91 +/- 0.19 89.381% * 45.0062% (1.00 10.00 0.02 13.11) = 91.374% kept T HA THR 118 - QD PHE 59 7.26 +/- 0.19 8.779% * 42.6688% (0.95 10.00 0.02 9.65) = 8.509% kept HA2 GLY 109 - QD PHE 59 10.09 +/- 0.35 1.242% * 3.0984% (0.69 1.00 0.02 0.02) = 0.087% HA ALA 84 - QD PHE 59 14.22 +/- 0.76 0.164% * 3.9127% (0.87 1.00 0.02 0.02) = 0.015% HB2 TRP 49 - QD PHE 59 16.08 +/- 0.53 0.076% * 4.4213% (0.98 1.00 0.02 0.02) = 0.008% HA VAL 75 - QD PHE 59 12.58 +/- 0.93 0.358% * 0.8926% (0.20 1.00 0.02 0.02) = 0.007% Distance limit 4.14 A violated in 15 structures by 0.70 A, eliminated. Peak unassigned. Peak 151 (3.32, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 2.44, residual support = 55.0: O HB2 PHE 59 - QD PHE 59 2.49 +/- 0.09 99.755% * 97.5747% (0.97 2.44 54.98) = 99.999% kept QB PHE 55 - QD PHE 59 7.59 +/- 0.63 0.154% * 0.6344% (0.76 0.02 0.02) = 0.001% HB3 CYS 53 - QD PHE 59 9.02 +/- 0.66 0.052% * 0.3722% (0.45 0.02 0.02) = 0.000% HD3 PRO 93 - QD PHE 59 10.31 +/- 0.41 0.021% * 0.5370% (0.65 0.02 0.02) = 0.000% HD3 PRO 68 - QD PHE 59 11.93 +/- 0.59 0.009% * 0.5702% (0.69 0.02 0.02) = 0.000% HD2 ARG+ 54 - QD PHE 59 12.10 +/- 0.76 0.008% * 0.3116% (0.38 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 152 (3.17, 7.19, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 2.86, residual support = 55.0: O HB3 PHE 59 - QD PHE 59 2.36 +/- 0.12 99.999% * 99.7768% (0.97 2.86 54.98) = 100.000% kept HB3 TRP 49 - QD PHE 59 16.64 +/- 0.56 0.001% * 0.2232% (0.31 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.822, support = 0.02, residual support = 18.4: HB2 PRO 58 - QD PHE 59 6.34 +/- 0.73 38.776% * 31.0944% (0.99 0.02 37.64) = 48.821% kept HB2 GLN 116 - QD PHE 59 5.86 +/- 0.38 56.620% * 20.2947% (0.65 0.02 0.02) = 46.528% kept HB3 PHE 97 - QD PHE 59 8.92 +/- 0.24 4.524% * 25.1208% (0.80 0.02 0.02) = 4.602% kept HB2 GLU- 100 - QD PHE 59 17.99 +/- 0.53 0.069% * 16.5055% (0.53 0.02 0.02) = 0.046% HG3 GLU- 25 - QD PHE 59 24.09 +/- 0.81 0.012% * 6.9845% (0.22 0.02 0.02) = 0.003% Distance limit 3.99 A violated in 18 structures by 1.28 A, eliminated. Peak unassigned. Peak 154 (1.72, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 1.74, residual support = 17.8: T QG1 ILE 56 - QD PHE 59 3.74 +/- 0.47 99.298% * 99.6774% (0.97 10.00 1.74 17.80) = 100.000% kept QD LYS+ 106 - QD PHE 59 10.13 +/- 0.72 0.325% * 0.0406% (0.34 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD PHE 59 13.26 +/- 0.75 0.064% * 0.1186% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD PHE 59 13.44 +/- 0.72 0.057% * 0.0952% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD PHE 59 11.41 +/- 0.97 0.172% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD PHE 59 12.55 +/- 0.44 0.084% * 0.0446% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.01 A, kept. Peak 155 (1.44, 7.19, 131.79 ppm): 13 chemical-shift based assignments, quality = 0.632, support = 2.27, residual support = 17.1: HB3 LEU 115 - QD PHE 59 2.17 +/- 0.56 90.018% * 70.7115% (0.65 2.25 17.10) = 97.040% kept HG LEU 115 - QD PHE 59 3.63 +/- 0.58 8.635% * 22.4018% (0.15 2.99 17.10) = 2.949% kept QB ALA 61 - QD PHE 59 5.78 +/- 0.33 0.596% * 0.6674% (0.69 0.02 0.42) = 0.006% QB ALA 110 - QD PHE 59 6.96 +/- 0.55 0.321% * 0.4356% (0.45 0.02 0.02) = 0.002% QG LYS+ 66 - QD PHE 59 8.00 +/- 0.69 0.144% * 0.9377% (0.97 0.02 0.02) = 0.002% QB ALA 120 - QD PHE 59 7.20 +/- 0.32 0.220% * 0.1499% (0.15 0.02 0.02) = 0.001% HG LEU 67 - QD PHE 59 10.29 +/- 1.04 0.031% * 0.5112% (0.53 0.02 0.02) = 0.000% HB3 LEU 67 - QD PHE 59 10.31 +/- 0.63 0.014% * 0.8116% (0.84 0.02 0.02) = 0.000% HG LEU 40 - QD PHE 59 11.16 +/- 0.55 0.011% * 0.6285% (0.65 0.02 0.02) = 0.000% HG LEU 73 - QD PHE 59 11.61 +/- 1.00 0.006% * 0.9695% (1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 59 14.20 +/- 0.73 0.002% * 0.3647% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 59 17.92 +/- 1.07 0.001% * 0.9377% (0.97 0.02 0.02) = 0.000% HG LEU 80 - QD PHE 59 16.31 +/- 1.25 0.001% * 0.4729% (0.49 0.02 0.02) = 0.000% Distance limit 4.38 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 = 0.572, support = 1.37, residual support = 9.04: T HG13 ILE 119 - QD PHE 59 3.79 +/- 0.21 52.633% * 58.5054% (0.41 10.00 1.82 13.11) = 61.979% kept T QG1 VAL 107 - QD PHE 59 3.90 +/- 0.40 45.939% * 41.1146% (0.84 10.00 0.63 2.41) = 38.016% kept HD3 LYS+ 112 - QD PHE 59 7.35 +/- 0.98 1.415% * 0.1534% (0.98 1.00 0.02 0.02) = 0.004% QG1 VAL 24 - QD PHE 59 17.11 +/- 1.11 0.007% * 0.1565% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD PHE 59 17.31 +/- 0.97 0.006% * 0.0702% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.07 A, kept. Peak 157 (0.82, 7.19, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.917, support = 0.02, residual support = 0.02: QD2 LEU 123 - QD PHE 59 8.18 +/- 0.43 75.749% * 60.0043% (0.98 0.02 0.02) = 89.957% kept HG3 LYS+ 121 - QD PHE 59 10.67 +/- 0.20 15.899% * 22.9752% (0.38 0.02 0.02) = 7.229% kept HB3 LEU 104 - QD PHE 59 11.87 +/- 0.35 8.352% * 17.0205% (0.28 0.02 0.02) = 2.813% kept Distance limit 4.16 A violated in 20 structures by 3.64 A, eliminated. Peak unassigned. Peak 158 (0.59, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 3.88, residual support = 16.3: QD2 LEU 115 - QD PHE 59 1.82 +/- 0.62 84.527% * 76.5425% (0.98 4.00 17.10) = 95.385% kept QD1 LEU 63 - QD PHE 59 2.82 +/- 0.48 14.129% * 22.1424% (0.92 1.23 0.34) = 4.612% kept QD2 LEU 63 - QD PHE 59 4.53 +/- 0.68 1.338% * 0.1331% (0.34 0.02 0.34) = 0.003% QD1 LEU 73 - QD PHE 59 10.91 +/- 0.77 0.002% * 0.3601% (0.92 0.02 0.02) = 0.000% QD1 LEU 104 - QD PHE 59 10.78 +/- 0.60 0.003% * 0.3124% (0.80 0.02 0.02) = 0.000% QD2 LEU 80 - QD PHE 59 13.81 +/- 1.02 0.001% * 0.3765% (0.97 0.02 0.02) = 0.000% QG1 VAL 83 - QD PHE 59 14.72 +/- 0.76 0.000% * 0.1331% (0.34 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 159 (0.43, 7.19, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 2.25, residual support = 17.1: T QD1 LEU 115 - QD PHE 59 3.18 +/- 0.63 97.172% * 99.9042% (0.84 10.00 2.25 17.10) = 99.999% kept QB ALA 64 - QD PHE 59 6.40 +/- 0.65 2.665% * 0.0185% (0.15 1.00 0.02 0.02) = 0.001% QG1 VAL 75 - QD PHE 59 10.38 +/- 1.42 0.163% * 0.0774% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Peak 160 (4.14, 7.26, 128.86 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 0.75, residual support = 17.1: T HA LEU 115 - QE PHE 59 2.66 +/- 0.48 99.337% * 97.6731% (0.73 10.00 0.75 17.10) = 99.998% kept HA GLU- 114 - QE PHE 59 6.75 +/- 0.33 0.527% * 0.3579% (1.00 1.00 0.02 0.02) = 0.002% T HA ARG+ 54 - QE PHE 59 11.66 +/- 0.49 0.027% * 0.7098% (0.20 10.00 0.02 0.02) = 0.000% HA CYS 53 - QE PHE 59 9.09 +/- 0.83 0.098% * 0.0628% (0.18 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QE PHE 59 14.91 +/- 1.47 0.004% * 0.3516% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 34 - QE PHE 59 15.47 +/- 1.32 0.003% * 0.3111% (0.87 1.00 0.02 0.02) = 0.000% HA ASN 28 - QE PHE 59 16.90 +/- 1.67 0.002% * 0.2464% (0.69 1.00 0.02 0.02) = 0.000% HA THR 26 - QE PHE 59 19.15 +/- 1.55 0.001% * 0.2872% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.97 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 = 1.8, residual support = 9.65: T HB THR 118 - QE PHE 59 3.88 +/- 0.25 99.814% * 99.7371% (0.95 10.00 1.80 9.65) = 100.000% kept HA ILE 89 - QE PHE 59 12.20 +/- 1.30 0.119% * 0.0709% (0.61 1.00 0.02 0.02) = 0.000% HB THR 39 - QE PHE 59 14.74 +/- 1.07 0.037% * 0.0524% (0.45 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QE PHE 59 17.05 +/- 1.23 0.015% * 0.0709% (0.61 1.00 0.02 0.02) = 0.000% QB SER 13 - QE PHE 59 19.19 +/- 1.46 0.009% * 0.0481% (0.41 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QE PHE 59 19.52 +/- 1.55 0.007% * 0.0205% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.08 A, kept. Peak 162 (2.42, 7.26, 128.86 ppm): 7 chemical-shift based assignments, quality = 0.794, support = 0.982, residual support = 2.39: HB VAL 107 - QE PHE 59 3.35 +/- 1.02 90.286% * 85.0724% (0.80 0.99 2.41) = 99.215% kept QE LYS+ 112 - QE PHE 59 6.85 +/- 0.98 6.142% * 9.6930% (1.00 0.09 0.02) = 0.769% HB3 ASP- 62 - QE PHE 59 7.54 +/- 0.78 3.474% * 0.2907% (0.14 0.02 6.51) = 0.013% HB3 PHE 45 - QE PHE 59 10.49 +/- 1.41 0.087% * 2.1429% (1.00 0.02 0.02) = 0.002% HB3 ASP- 86 - QE PHE 59 16.31 +/- 1.46 0.006% * 0.9629% (0.45 0.02 0.02) = 0.000% HG2 GLU- 29 - QE PHE 59 20.99 +/- 1.69 0.001% * 1.3026% (0.61 0.02 0.02) = 0.000% QG GLN 32 - QE PHE 59 18.50 +/- 1.28 0.003% * 0.5355% (0.25 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 2 structures by 0.18 A, kept. Peak 163 (2.27, 7.26, 128.86 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 3.95, residual support = 13.1: HG12 ILE 119 - QE PHE 59 2.35 +/- 0.48 97.886% * 95.9631% (0.73 3.95 13.11) = 99.985% kept HB2 ASP- 44 - QE PHE 59 5.81 +/- 1.59 1.997% * 0.6636% (0.99 0.02 0.02) = 0.014% HB3 PHE 72 - QE PHE 59 8.39 +/- 1.59 0.100% * 0.6680% (1.00 0.02 0.02) = 0.001% QG GLN 90 - QE PHE 59 13.92 +/- 1.25 0.005% * 0.6563% (0.98 0.02 0.02) = 0.000% QG GLU- 15 - QE PHE 59 14.57 +/- 1.29 0.005% * 0.6333% (0.95 0.02 0.02) = 0.000% HG3 MET 92 - QE PHE 59 13.38 +/- 0.61 0.006% * 0.1669% (0.25 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 59 16.59 +/- 1.52 0.001% * 0.6680% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 59 19.19 +/- 1.63 0.001% * 0.2284% (0.34 0.02 0.02) = 0.000% QB MET 11 - QE PHE 59 22.61 +/- 2.38 0.000% * 0.3523% (0.53 0.02 0.02) = 0.000% Distance limit 3.78 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 = 0.591, support = 2.33, residual support = 5.89: QG1 VAL 107 - QE PHE 59 2.53 +/- 0.70 85.682% * 24.7038% (0.53 1.69 2.41) = 67.425% kept HG13 ILE 119 - QE PHE 59 3.65 +/- 0.33 13.868% * 73.7237% (0.73 3.65 13.11) = 32.568% kept HD3 LYS+ 112 - QE PHE 59 8.91 +/- 1.24 0.439% * 0.5262% (0.95 0.02 0.02) = 0.007% QB ALA 20 - QE PHE 59 12.08 +/- 1.26 0.009% * 0.1387% (0.25 0.02 0.02) = 0.000% HB3 LEU 31 - QE PHE 59 15.98 +/- 1.65 0.002% * 0.4251% (0.76 0.02 0.02) = 0.000% QG1 VAL 24 - QE PHE 59 16.66 +/- 1.62 0.001% * 0.4825% (0.87 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.01 A, kept. Peak 165 (0.60, 7.26, 128.86 ppm): 7 chemical-shift based assignments, quality = 0.778, support = 1.55, residual support = 12.7: T QD2 LEU 115 - QE PHE 59 3.29 +/- 0.63 22.448% * 89.0816% (0.87 10.00 1.98 17.10) = 73.844% kept T QD1 LEU 63 - QE PHE 59 2.58 +/- 0.67 77.450% * 9.1448% (0.53 10.00 0.33 0.34) = 26.154% kept T QD1 LEU 104 - QE PHE 59 9.30 +/- 0.98 0.035% * 1.0364% (1.00 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - QE PHE 59 10.11 +/- 1.33 0.021% * 0.5465% (0.53 10.00 0.02 0.02) = 0.000% QG2 ILE 89 - QE PHE 59 9.21 +/- 1.15 0.039% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QE PHE 59 13.49 +/- 1.52 0.004% * 0.0932% (0.90 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QE PHE 59 14.04 +/- 1.44 0.003% * 0.0794% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.446, support = 0.02, residual support = 14.5: QD1 LEU 115 - QE PHE 59 4.72 +/- 0.57 84.112% * 38.1656% (0.45 0.02 17.10) = 84.701% kept QB ALA 64 - QE PHE 59 6.85 +/- 0.93 14.056% * 38.1656% (0.45 0.02 0.02) = 14.155% kept QG1 VAL 75 - QE PHE 59 10.10 +/- 1.85 1.831% * 23.6688% (0.28 0.02 0.02) = 1.144% kept Distance limit 4.12 A violated in 11 structures by 0.54 A, eliminated. Peak unassigned. Peak 167 (0.24, 7.26, 128.86 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.83, residual support = 9.65: QG2 THR 118 - QE PHE 59 2.11 +/- 0.65 100.000% *100.0000% (0.80 3.83 9.65) = 100.000% kept Distance limit 4.02 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 = 68.3: O QD PHE 60 - QE PHE 60 2.23 +/- 0.00 94.008% * 96.8519% (0.99 1.12 68.31) = 99.968% kept QE PHE 59 - QE PHE 60 5.85 +/- 2.37 5.968% * 0.4845% (0.28 0.02 16.05) = 0.032% HN LYS+ 66 - QE PHE 60 9.04 +/- 0.47 0.023% * 1.3318% (0.76 0.02 0.02) = 0.000% HN LYS+ 81 - QE PHE 60 15.39 +/- 0.67 0.001% * 1.3318% (0.76 0.02 0.02) = 0.000% Distance limit 2.95 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 = 0.832, support = 2.08, residual support = 5.52: HB3 PHE 72 - QE PHE 60 4.43 +/- 1.27 31.340% * 78.0664% (0.87 2.77 8.02) = 65.990% kept HB2 ASP- 44 - QE PHE 60 3.68 +/- 1.00 67.589% * 18.6481% (0.76 0.75 0.67) = 33.995% kept HG12 ILE 119 - QE PHE 60 8.89 +/- 1.60 0.458% * 0.6378% (0.98 0.02 0.02) = 0.008% QG GLU- 14 - QE PHE 60 11.42 +/- 1.36 0.186% * 0.5210% (0.80 0.02 0.02) = 0.003% QG GLU- 15 - QE PHE 60 10.78 +/- 1.22 0.218% * 0.4209% (0.65 0.02 0.02) = 0.002% QG GLN 90 - QE PHE 60 13.15 +/- 1.07 0.058% * 0.6007% (0.92 0.02 0.02) = 0.001% HG3 MET 92 - QE PHE 60 14.19 +/- 1.17 0.052% * 0.3684% (0.57 0.02 0.02) = 0.001% HB2 GLU- 29 - QE PHE 60 14.27 +/- 1.48 0.032% * 0.4470% (0.69 0.02 0.02) = 0.000% HB2 ASP- 105 - QE PHE 60 12.10 +/- 2.38 0.059% * 0.1449% (0.22 0.02 0.02) = 0.000% QB MET 11 - QE PHE 60 18.41 +/- 2.40 0.008% * 0.1449% (0.22 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.12 A, kept. Peak 170 (1.38, 7.63, 131.92 ppm): 14 chemical-shift based assignments, quality = 0.968, support = 1.83, residual support = 5.34: HB VAL 42 - QE PHE 60 5.59 +/- 2.43 37.386% * 58.9992% (1.00 1.00 1.95 5.90) = 89.723% kept HB3 LEU 73 - QE PHE 60 6.58 +/- 1.73 4.754% * 33.6877% (0.98 1.00 1.13 0.74) = 6.515% kept HB3 LYS+ 74 - QE PHE 60 4.82 +/- 1.33 50.841% * 1.7598% (0.25 1.00 0.23 0.02) = 3.639% kept HG3 LYS+ 65 - QE PHE 60 8.59 +/- 1.57 3.142% * 0.6063% (1.00 1.00 0.02 0.02) = 0.077% HB3 PRO 93 - QE PHE 60 8.53 +/- 1.56 2.598% * 0.1689% (0.28 1.00 0.02 0.02) = 0.018% T QB ALA 84 - QE PHE 60 11.07 +/- 0.93 0.226% * 1.5151% (0.25 10.00 0.02 0.02) = 0.014% QB LEU 98 - QE PHE 60 10.48 +/- 2.16 0.325% * 0.2958% (0.49 1.00 0.02 0.02) = 0.004% HB2 LYS+ 112 - QE PHE 60 14.12 +/- 1.72 0.127% * 0.5609% (0.92 1.00 0.02 0.02) = 0.003% HG3 LYS+ 106 - QE PHE 60 12.91 +/- 2.48 0.131% * 0.5075% (0.84 1.00 0.02 0.02) = 0.003% HG LEU 98 - QE PHE 60 10.90 +/- 2.54 0.312% * 0.1064% (0.18 1.00 0.02 0.02) = 0.001% HG3 LYS+ 33 - QE PHE 60 13.85 +/- 1.94 0.049% * 0.6063% (1.00 1.00 0.02 0.02) = 0.001% QB ALA 12 - QE PHE 60 15.36 +/- 1.76 0.032% * 0.4644% (0.76 1.00 0.02 0.02) = 0.001% HD3 LYS+ 121 - QE PHE 60 14.94 +/- 2.28 0.064% * 0.1353% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QE PHE 60 18.13 +/- 2.16 0.011% * 0.5864% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 6 structures by 0.20 A, kept. Peak 171 (0.81, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.234, support = 0.0198, residual support = 0.0198: T QD1 ILE 56 - QE PHE 60 7.65 +/- 1.51 87.170% * 54.5438% (0.20 10.00 0.02 0.02) = 93.814% kept QD2 LEU 123 - QE PHE 60 11.65 +/- 0.62 10.451% * 25.4425% (0.92 1.00 0.02 0.02) = 5.246% kept HG3 LYS+ 121 - QE PHE 60 15.15 +/- 2.20 2.379% * 20.0137% (0.73 1.00 0.02 0.02) = 0.939% Distance limit 4.55 A violated in 19 structures by 2.92 A, eliminated. Peak unassigned. Peak 172 (0.39, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.645, support = 1.59, residual support = 3.79: QB ALA 64 - QE PHE 60 4.33 +/- 0.50 51.595% * 59.3423% (0.84 1.27 2.47) = 61.446% kept QG1 VAL 42 - QE PHE 60 4.46 +/- 1.88 47.834% * 40.1562% (0.34 2.10 5.90) = 38.548% kept QB ALA 47 - QE PHE 60 9.98 +/- 0.89 0.571% * 0.5016% (0.45 0.02 0.02) = 0.006% Distance limit 4.17 A violated in 0 structures by 0.08 A, kept. Peak 173 (2.28, 7.29, 132.36 ppm): 9 chemical-shift based assignments, quality = 0.821, support = 1.39, residual support = 3.98: HB2 ASP- 44 - QD PHE 60 3.13 +/- 0.42 78.316% * 23.5342% (0.87 0.65 0.67) = 54.995% kept HB3 PHE 72 - QD PHE 60 4.45 +/- 1.03 20.637% * 73.0724% (0.76 2.29 8.02) = 44.995% kept HG12 ILE 119 - QD PHE 60 7.23 +/- 1.05 0.919% * 0.2854% (0.34 0.02 0.02) = 0.008% QG GLU- 15 - QD PHE 60 11.27 +/- 0.83 0.044% * 0.7914% (0.95 0.02 0.02) = 0.001% QG GLU- 14 - QD PHE 60 12.19 +/- 1.31 0.032% * 0.6988% (0.84 0.02 0.02) = 0.001% QG GLN 90 - QD PHE 60 13.26 +/- 0.56 0.016% * 0.5746% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - QD PHE 60 12.35 +/- 0.74 0.032% * 0.1465% (0.18 0.02 0.02) = 0.000% QB MET 11 - QD PHE 60 19.11 +/- 2.14 0.002% * 0.7503% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - QD PHE 60 19.55 +/- 0.98 0.002% * 0.1465% (0.18 0.02 0.02) = 0.000% Distance limit 4.38 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 = 86.6: O QE PHE 72 - QD PHE 72 2.23 +/- 0.00 99.996% * 99.2839% (0.87 2.87 86.59) = 100.000% kept HD22 ASN 28 - QD PHE 72 13.72 +/- 0.40 0.002% * 0.5169% (0.65 0.02 0.02) = 0.000% HN ALA 47 - QD PHE 72 13.63 +/- 0.40 0.002% * 0.1992% (0.25 0.02 0.02) = 0.000% Distance limit 2.98 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 = 2.85, residual support = 8.02: QD PHE 60 - QD PHE 72 2.95 +/- 0.52 98.133% * 98.4491% (0.76 2.85 8.02) = 99.995% kept HN LYS+ 66 - QD PHE 72 6.28 +/- 0.35 1.729% * 0.2512% (0.28 0.02 0.14) = 0.004% HE3 TRP 27 - QD PHE 72 9.70 +/- 0.35 0.117% * 0.2253% (0.25 0.02 0.02) = 0.000% QD PHE 55 - QD PHE 72 13.23 +/- 0.58 0.018% * 0.1788% (0.20 0.02 0.02) = 0.000% HN LYS+ 81 - QD PHE 72 17.97 +/- 0.39 0.003% * 0.8956% (0.99 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.03 A, kept. Peak 176 (7.60, 6.69, 132.41 ppm): 7 chemical-shift based assignments, quality = 0.302, support = 1.96, residual support = 10.2: QE PHE 60 - QD PHE 72 3.71 +/- 1.23 82.144% * 42.7537% (0.18 2.30 8.02) = 79.707% kept HN LEU 63 - QD PHE 72 5.59 +/- 0.42 17.507% * 51.0445% (0.80 0.60 18.92) = 20.282% kept HN ILE 56 - QD PHE 72 12.41 +/- 0.41 0.120% * 1.4553% (0.69 0.02 0.02) = 0.004% HZ2 TRP 87 - QD PHE 72 12.59 +/- 0.53 0.109% * 1.5385% (0.73 0.02 0.02) = 0.004% HD21 ASN 28 - QD PHE 72 14.85 +/- 0.45 0.040% * 1.9001% (0.90 0.02 0.02) = 0.002% HN LYS+ 111 - QD PHE 72 14.03 +/- 0.48 0.054% * 0.6539% (0.31 0.02 0.02) = 0.001% HN ALA 84 - QD PHE 72 15.96 +/- 0.44 0.025% * 0.6539% (0.31 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 1 structures by 0.14 A, kept. Peak 177 (9.36, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.4, residual support = 86.6: HN PHE 72 - QD PHE 72 2.52 +/- 0.19 99.983% * 99.8163% (0.98 5.40 86.59) = 100.000% kept HN LEU 104 - QD PHE 72 10.92 +/- 0.44 0.017% * 0.1837% (0.49 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 178 (6.70, 6.99, 130.46 ppm): 3 chemical-shift based assignments, quality = 0.717, support = 2.14, residual support = 86.6: O T QD PHE 72 - QE PHE 72 2.23 +/- 0.00 46.805% * 64.2265% (0.69 10.00 2.87 86.59) = 61.268% kept O T HZ PHE 72 - QE PHE 72 2.18 +/- 0.00 53.190% * 35.7280% (0.76 10.00 1.00 86.59) = 38.732% kept QE PHE 45 - QE PHE 72 10.09 +/- 0.49 0.006% * 0.0455% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.60 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 = 0.691, support = 0.9, residual support = 6.84: QD PHE 60 - QE PHE 72 4.38 +/- 0.64 67.401% * 70.9605% (0.76 0.90 8.02) = 85.035% kept HN LYS+ 66 - QE PHE 72 5.03 +/- 0.24 32.284% * 26.0674% (0.28 0.91 0.14) = 14.962% kept HE3 TRP 27 - QE PHE 72 11.57 +/- 0.38 0.196% * 0.5152% (0.25 0.02 0.02) = 0.002% QD PHE 55 - QE PHE 72 12.73 +/- 0.53 0.112% * 0.4089% (0.20 0.02 0.02) = 0.001% HN LYS+ 81 - QE PHE 72 19.67 +/- 0.44 0.008% * 2.0480% (0.99 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 2 structures by 0.21 A, kept. Peak 180 (6.99, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 1.0, residual support = 86.6: O QE PHE 72 - HZ PHE 72 2.18 +/- 0.00 99.999% * 98.2767% (1.00 1.00 86.59) = 100.000% kept HN ALA 47 - HZ PHE 72 17.81 +/- 0.56 0.000% * 1.1153% (0.57 0.02 0.02) = 0.000% HD22 ASN 28 - HZ PHE 72 18.26 +/- 0.54 0.000% * 0.6080% (0.31 0.02 0.02) = 0.000% Distance limit 2.92 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 = 4.4, residual support = 86.6: HA PHE 72 - QD PHE 72 2.93 +/- 0.22 99.867% * 99.8274% (0.90 4.40 86.59) = 100.000% kept HA MET 96 - QD PHE 72 9.31 +/- 0.70 0.133% * 0.1726% (0.34 0.02 0.02) = 0.000% Distance limit 4.29 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 = 0.321, support = 0.02, residual support = 0.02: HA PHE 45 - QD PHE 72 9.69 +/- 0.35 87.245% * 9.9133% (0.22 0.02 0.02) = 75.958% kept HA THR 23 - QD PHE 72 16.03 +/- 0.41 4.373% * 28.8048% (0.65 0.02 0.02) = 11.062% kept HA ASP- 78 - QD PHE 72 18.20 +/- 0.26 2.006% * 41.1037% (0.92 0.02 0.02) = 7.242% kept HA LEU 80 - QD PHE 72 16.70 +/- 0.58 3.406% * 12.3802% (0.28 0.02 0.02) = 3.704% kept HB THR 23 - QD PHE 72 17.11 +/- 0.49 2.970% * 7.7981% (0.18 0.02 0.02) = 2.034% kept Distance limit 4.26 A violated in 20 structures by 5.22 A, eliminated. Peak unassigned. Peak 183 (2.85, 6.69, 132.41 ppm): 4 chemical-shift based assignments, quality = 0.675, support = 3.53, residual support = 57.5: T HA ALA 64 - QD PHE 72 2.96 +/- 0.48 29.153% * 82.2895% (0.92 10.00 3.12 42.28) = 65.755% kept O T HB2 PHE 72 - QD PHE 72 2.46 +/- 0.19 70.820% * 17.6413% (0.20 10.00 4.34 86.59) = 34.245% kept QE LYS+ 66 - QD PHE 72 9.50 +/- 0.46 0.026% * 0.0222% (0.25 1.00 0.02 0.14) = 0.000% HB3 ASN 35 - QD PHE 72 14.42 +/- 0.37 0.002% * 0.0469% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.30 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 = 4.54, residual support = 86.6: O T HB3 PHE 72 - QD PHE 72 2.47 +/- 0.15 97.953% * 99.4111% (0.98 10.00 4.54 86.59) = 99.998% kept HB2 ASP- 44 - QD PHE 72 5.11 +/- 0.53 1.654% * 0.0936% (0.92 1.00 0.02 0.02) = 0.002% QG GLU- 15 - QD PHE 72 7.35 +/- 1.17 0.281% * 0.0847% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QD PHE 72 8.33 +/- 0.56 0.075% * 0.0880% (0.87 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QD PHE 72 10.07 +/- 1.19 0.029% * 0.0959% (0.95 1.00 0.02 0.02) = 0.000% QG GLN 90 - QD PHE 72 15.62 +/- 0.55 0.002% * 0.1012% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QD PHE 72 13.94 +/- 0.62 0.003% * 0.0494% (0.49 1.00 0.02 0.02) = 0.000% QB MET 11 - QD PHE 72 15.77 +/- 1.89 0.002% * 0.0381% (0.38 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QD PHE 72 17.80 +/- 0.67 0.001% * 0.0381% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.795, support = 0.849, residual support = 5.64: T HB VAL 42 - QD PHE 72 3.06 +/- 0.74 96.259% * 65.7112% (0.80 10.00 0.86 5.68) = 99.262% kept HB3 LEU 73 - QD PHE 72 6.91 +/- 0.26 1.462% * 31.9476% (0.73 1.00 4.59 38.59) = 0.733% HG3 LYS+ 65 - QD PHE 72 7.63 +/- 0.70 0.939% * 0.1537% (0.80 1.00 0.02 0.02) = 0.002% HB3 LYS+ 74 - QD PHE 72 7.60 +/- 0.41 0.792% * 0.1086% (0.57 1.00 0.02 0.02) = 0.001% QB LEU 98 - QD PHE 72 8.71 +/- 0.54 0.308% * 0.1603% (0.84 1.00 0.02 0.02) = 0.001% HG3 LYS+ 33 - QD PHE 72 10.83 +/- 0.86 0.118% * 0.1665% (0.87 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QD PHE 72 16.24 +/- 0.36 0.008% * 1.1639% (0.61 10.00 0.02 0.02) = 0.000% QB ALA 12 - QD PHE 72 13.14 +/- 1.23 0.034% * 0.1902% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD PHE 72 12.76 +/- 0.56 0.030% * 0.0934% (0.49 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD PHE 72 13.45 +/- 1.70 0.027% * 0.1010% (0.53 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 72 15.67 +/- 0.78 0.010% * 0.1318% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 72 14.82 +/- 0.77 0.013% * 0.0720% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.04 A, kept. Peak 186 (1.00, 6.69, 132.41 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 1.5, residual support = 35.4: T QD1 LEU 67 - QD PHE 72 3.94 +/- 1.00 79.728% * 97.5868% (0.41 10.00 1.50 35.44) = 99.863% kept T QD1 ILE 119 - QD PHE 72 6.89 +/- 0.40 5.255% * 1.6652% (0.53 10.00 0.02 0.02) = 0.112% QD2 LEU 40 - QD PHE 72 6.02 +/- 0.46 10.698% * 0.1419% (0.45 1.00 0.02 0.02) = 0.019% HG3 LYS+ 74 - QD PHE 72 7.98 +/- 0.86 2.850% * 0.0705% (0.22 1.00 0.02 0.02) = 0.003% HB VAL 75 - QD PHE 72 10.40 +/- 0.71 0.442% * 0.3102% (0.98 1.00 0.02 0.02) = 0.002% HB2 LEU 104 - QD PHE 72 10.48 +/- 0.50 0.421% * 0.0789% (0.25 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD PHE 72 11.02 +/- 0.38 0.300% * 0.0977% (0.31 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD PHE 72 11.33 +/- 0.85 0.306% * 0.0488% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.26 A, kept. Peak 187 (0.79, 6.69, 132.41 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 5.8, residual support = 38.6: QD2 LEU 73 - QD PHE 72 4.44 +/- 0.27 74.775% * 98.9946% (0.95 5.80 38.59) = 99.968% kept QG1 VAL 41 - QD PHE 72 6.10 +/- 0.67 13.459% * 0.1004% (0.28 0.02 0.02) = 0.018% QG1 VAL 43 - QD PHE 72 6.23 +/- 0.42 10.408% * 0.0557% (0.15 0.02 0.02) = 0.008% QD1 ILE 56 - QD PHE 72 9.48 +/- 0.48 0.910% * 0.3578% (0.99 0.02 0.02) = 0.004% HG LEU 31 - QD PHE 72 11.41 +/- 0.80 0.334% * 0.3015% (0.84 0.02 0.02) = 0.001% HG3 LYS+ 121 - QD PHE 72 13.34 +/- 0.79 0.114% * 0.1899% (0.53 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 1 structures by 0.21 A, kept. Peak 188 (0.41, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 5.07, residual support = 42.3: T QB ALA 64 - QD PHE 72 2.29 +/- 0.24 99.981% * 99.9781% (0.80 10.00 5.07 42.28) = 100.000% kept QD1 LEU 115 - QD PHE 72 9.88 +/- 0.74 0.019% * 0.0219% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 189 (0.20, 6.69, 132.41 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 1.84, residual support = 35.1: T QG2 VAL 70 - QD PHE 72 3.20 +/- 0.53 100.000% *100.0000% (0.65 10.00 1.84 35.11) = 100.000% kept Distance limit 4.07 A violated in 1 structures by 0.03 A, kept. Peak 190 (2.86, 6.99, 130.46 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.06, residual support = 42.3: T HA ALA 64 - QE PHE 72 2.55 +/- 0.30 99.831% * 99.5248% (0.38 10.00 4.06 42.28) = 100.000% kept QE LYS+ 66 - QE PHE 72 7.89 +/- 0.45 0.166% * 0.2123% (0.80 1.00 0.02 0.14) = 0.000% HB3 ASN 35 - QE PHE 72 15.43 +/- 0.36 0.002% * 0.2628% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 191 (2.21, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.3, residual support = 35.1: T HB VAL 70 - QE PHE 72 2.10 +/- 0.49 99.855% * 98.7668% (0.99 10.00 3.30 35.11) = 99.999% kept T QG GLN 17 - QE PHE 72 8.01 +/- 0.35 0.078% * 0.9617% (0.97 10.00 0.02 0.02) = 0.001% HB2 MET 96 - QE PHE 72 9.04 +/- 0.74 0.031% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE PHE 72 12.09 +/- 0.85 0.009% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE PHE 72 10.08 +/- 0.76 0.020% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QE PHE 72 13.63 +/- 0.37 0.005% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QE PHE 72 15.65 +/- 0.80 0.001% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QE PHE 72 19.75 +/- 0.45 0.000% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.03 A, kept. Peak 192 (1.99, 6.99, 130.46 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 3.07, residual support = 35.4: T HB2 LEU 67 - QE PHE 72 2.32 +/- 0.40 98.706% * 98.9499% (0.45 10.00 3.07 35.44) = 99.999% kept HB VAL 18 - QE PHE 72 6.65 +/- 1.51 0.873% * 0.0491% (0.22 1.00 0.02 3.22) = 0.000% HG2 PRO 68 - QE PHE 72 7.52 +/- 0.57 0.190% * 0.1767% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 19 - QE PHE 72 8.41 +/- 0.27 0.070% * 0.1603% (0.73 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QE PHE 72 8.45 +/- 0.92 0.072% * 0.0387% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QE PHE 72 10.89 +/- 0.60 0.013% * 0.1843% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QE PHE 72 8.68 +/- 0.33 0.059% * 0.0387% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QE PHE 72 11.69 +/- 0.50 0.009% * 0.1914% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QE PHE 72 12.33 +/- 0.61 0.006% * 0.1428% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QE PHE 72 19.78 +/- 0.41 0.000% * 0.0681% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.49 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 = 3.07, residual support = 35.4: HB3 LEU 67 - QE PHE 72 2.50 +/- 0.54 98.450% * 89.3005% (0.38 3.07 35.44) = 99.988% kept QB ALA 61 - QE PHE 72 6.55 +/- 0.56 0.582% * 0.8149% (0.53 0.02 0.02) = 0.005% QG LYS+ 66 - QE PHE 72 6.40 +/- 0.40 0.668% * 0.3448% (0.22 0.02 0.14) = 0.003% QB LEU 98 - QE PHE 72 8.90 +/- 0.58 0.114% * 1.0020% (0.65 0.02 0.02) = 0.001% HB3 LYS+ 74 - QE PHE 72 9.70 +/- 0.41 0.058% * 1.3891% (0.90 0.02 0.02) = 0.001% HG12 ILE 19 - QE PHE 72 9.70 +/- 0.52 0.058% * 1.2938% (0.84 0.02 0.02) = 0.001% HD3 LYS+ 121 - QE PHE 72 11.72 +/- 1.72 0.042% * 1.4298% (0.92 0.02 0.02) = 0.001% QB ALA 110 - QE PHE 72 12.15 +/- 0.59 0.016% * 1.1837% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - QE PHE 72 16.57 +/- 0.80 0.002% * 1.5352% (0.99 0.02 0.02) = 0.000% QB ALA 12 - QE PHE 72 14.25 +/- 1.19 0.006% * 0.5813% (0.38 0.02 0.02) = 0.000% HG LEU 80 - QE PHE 72 16.06 +/- 0.88 0.003% * 1.1247% (0.73 0.02 0.02) = 0.000% Distance limit 3.62 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 = 4.12, residual support = 35.4: T QD1 LEU 67 - QE PHE 72 2.80 +/- 0.26 95.552% * 98.1791% (0.41 10.00 4.12 35.44) = 99.970% kept T QD1 ILE 119 - QE PHE 72 5.51 +/- 0.39 2.005% * 1.2564% (0.53 10.00 0.02 0.02) = 0.027% QD2 LEU 40 - QE PHE 72 5.38 +/- 0.38 2.215% * 0.1071% (0.45 1.00 0.02 0.02) = 0.003% HB2 LEU 104 - QE PHE 72 9.33 +/- 0.61 0.085% * 0.0595% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 75 - QE PHE 72 12.14 +/- 0.71 0.016% * 0.2341% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QE PHE 72 9.89 +/- 0.87 0.060% * 0.0532% (0.22 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QE PHE 72 10.58 +/- 0.50 0.038% * 0.0737% (0.31 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QE PHE 72 11.23 +/- 0.78 0.029% * 0.0368% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 196 (0.89, 6.99, 130.46 ppm): 5 chemical-shift based assignments, quality = 0.689, support = 4.36, residual support = 20.0: HB3 LEU 63 - QE PHE 72 2.46 +/- 0.98 71.898% * 80.8557% (0.73 4.38 18.92) = 93.203% kept QG1 VAL 70 - QE PHE 72 3.13 +/- 0.58 23.054% * 18.3563% (0.18 4.12 35.11) = 6.785% kept QD1 LEU 40 - QE PHE 72 3.93 +/- 0.34 4.644% * 0.1570% (0.31 0.02 0.02) = 0.012% QG1 VAL 18 - QE PHE 72 6.13 +/- 0.91 0.400% * 0.1268% (0.25 0.02 3.22) = 0.001% QG1 VAL 108 - QE PHE 72 12.78 +/- 0.44 0.004% * 0.5042% (0.99 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.895, support = 3.71, residual support = 18.9: QD1 LEU 63 - QE PHE 72 2.80 +/- 0.58 67.504% * 52.2243% (0.98 3.43 18.92) = 70.804% kept QD2 LEU 63 - QE PHE 72 3.32 +/- 0.62 31.031% * 46.8390% (0.69 4.39 18.92) = 29.192% kept QD1 LEU 73 - QE PHE 72 7.95 +/- 0.42 0.189% * 0.3044% (0.98 0.02 38.59) = 0.001% QD2 LEU 115 - QE PHE 72 7.71 +/- 0.68 0.244% * 0.2255% (0.73 0.02 0.02) = 0.001% QG2 VAL 41 - QE PHE 72 6.23 +/- 0.42 0.866% * 0.0544% (0.18 0.02 0.02) = 0.001% QD1 LEU 104 - QE PHE 72 8.29 +/- 0.62 0.158% * 0.1392% (0.45 0.02 0.02) = 0.000% QD2 LEU 80 - QE PHE 72 13.33 +/- 0.78 0.007% * 0.2133% (0.69 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.68, support = 4.21, residual support = 41.0: QB ALA 64 - QE PHE 72 3.08 +/- 0.42 50.808% * 95.9035% (0.69 4.35 42.28) = 96.512% kept QG1 VAL 42 - QE PHE 72 3.19 +/- 0.75 49.182% * 3.5807% (0.49 0.23 5.68) = 3.488% kept QB ALA 47 - QE PHE 72 14.23 +/- 0.42 0.004% * 0.3889% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 112 - QE PHE 72 13.80 +/- 1.08 0.006% * 0.1269% (0.20 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 199 (0.19, 6.99, 130.46 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 4.44, residual support = 35.1: T QG2 VAL 70 - QE PHE 72 2.58 +/- 0.50 100.000% *100.0000% (0.90 10.00 4.44 35.11) = 100.000% kept Distance limit 3.58 A violated in 0 structures by 0.01 A, kept. Peak 200 (2.85, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 2.83, residual support = 42.3: T HA ALA 64 - HZ PHE 72 3.25 +/- 0.47 99.358% * 99.7900% (0.65 10.00 2.83 42.28) = 99.999% kept QE LYS+ 66 - HZ PHE 72 7.95 +/- 0.47 0.637% * 0.0812% (0.53 1.00 0.02 0.14) = 0.001% HB3 ASN 35 - HZ PHE 72 18.09 +/- 0.48 0.005% * 0.1288% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 4.28 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 = 35.1: T HB VAL 70 - HZ PHE 72 3.81 +/- 0.48 99.227% * 98.2503% (0.92 10.00 3.30 35.11) = 99.994% kept T QG GLN 17 - HZ PHE 72 9.77 +/- 0.45 0.461% * 1.0272% (0.97 10.00 0.02 0.02) = 0.005% T HB2 MET 96 - HZ PHE 72 10.85 +/- 0.61 0.227% * 0.5600% (0.53 10.00 0.02 0.02) = 0.001% HG2 GLU- 100 - HZ PHE 72 13.80 +/- 0.93 0.060% * 0.0164% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HZ PHE 72 15.89 +/- 0.60 0.024% * 0.0399% (0.38 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HZ PHE 72 23.23 +/- 0.51 0.002% * 0.1062% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.05 A, kept. Peak 202 (1.99, 6.71, 127.90 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 2.96, residual support = 35.4: T HB2 LEU 67 - HZ PHE 72 2.74 +/- 0.28 99.403% * 98.9499% (0.45 10.00 2.96 35.44) = 99.999% kept HG2 PRO 68 - HZ PHE 72 8.73 +/- 1.06 0.154% * 0.1767% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 18 - HZ PHE 72 8.48 +/- 1.63 0.303% * 0.0491% (0.22 1.00 0.02 3.22) = 0.000% HB ILE 19 - HZ PHE 72 10.45 +/- 0.30 0.038% * 0.1603% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HZ PHE 72 12.62 +/- 0.70 0.014% * 0.1843% (0.84 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HZ PHE 72 10.50 +/- 0.98 0.040% * 0.0387% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HZ PHE 72 13.66 +/- 0.54 0.007% * 0.1914% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HZ PHE 72 10.65 +/- 0.49 0.033% * 0.0387% (0.18 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HZ PHE 72 13.85 +/- 0.72 0.008% * 0.1428% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HZ PHE 72 23.26 +/- 0.46 0.000% * 0.0681% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 203 (1.41, 6.71, 127.90 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 2.96, residual support = 35.4: HB3 LEU 67 - HZ PHE 72 3.65 +/- 0.64 92.980% * 88.9298% (0.38 2.96 35.44) = 99.953% kept QG LYS+ 66 - HZ PHE 72 6.43 +/- 0.59 4.970% * 0.3568% (0.22 0.02 0.14) = 0.021% QB ALA 61 - HZ PHE 72 8.07 +/- 0.40 1.166% * 0.8432% (0.53 0.02 0.02) = 0.012% HD3 LYS+ 121 - HZ PHE 72 12.35 +/- 1.94 0.251% * 1.4794% (0.92 0.02 0.02) = 0.004% QB LEU 98 - HZ PHE 72 10.26 +/- 0.73 0.338% * 1.0367% (0.65 0.02 0.02) = 0.004% HG12 ILE 19 - HZ PHE 72 11.95 +/- 0.59 0.120% * 1.3386% (0.84 0.02 0.02) = 0.002% HB3 LYS+ 74 - HZ PHE 72 12.04 +/- 0.44 0.106% * 1.4372% (0.90 0.02 0.02) = 0.002% QB ALA 110 - HZ PHE 72 14.28 +/- 0.67 0.041% * 1.2247% (0.76 0.02 0.02) = 0.001% HB2 LEU 80 - HZ PHE 72 19.62 +/- 0.89 0.006% * 1.5884% (0.99 0.02 0.02) = 0.000% QB ALA 12 - HZ PHE 72 16.83 +/- 1.28 0.014% * 0.6015% (0.38 0.02 0.02) = 0.000% HG LEU 80 - HZ PHE 72 19.08 +/- 1.01 0.007% * 1.1637% (0.73 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.12 A, kept. Peak 204 (1.00, 6.71, 127.90 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 3.99, residual support = 35.4: T QD1 LEU 67 - HZ PHE 72 2.61 +/- 0.79 97.076% * 96.1534% (0.41 10.00 3.99 35.44) = 99.979% kept T QD1 ILE 119 - HZ PHE 72 6.27 +/- 0.45 1.419% * 1.2305% (0.53 10.00 0.02 0.02) = 0.019% QD2 LEU 40 - HZ PHE 72 5.99 +/- 0.58 1.371% * 0.1049% (0.45 1.00 0.02 0.02) = 0.002% T HB VAL 75 - HZ PHE 72 14.72 +/- 0.78 0.009% * 2.2925% (0.98 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HZ PHE 72 10.04 +/- 0.73 0.065% * 0.0583% (0.25 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HZ PHE 72 11.85 +/- 0.54 0.026% * 0.0722% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HZ PHE 72 12.33 +/- 0.98 0.020% * 0.0521% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HZ PHE 72 13.09 +/- 0.68 0.014% * 0.0361% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 1 structures by 0.16 A, kept. Peak 205 (0.88, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.886, support = 3.01, residual support = 20.6: T HB3 LEU 63 - HZ PHE 72 2.59 +/- 0.94 75.940% * 71.5423% (0.95 10.00 3.12 18.92) = 89.433% kept T QG1 VAL 70 - HZ PHE 72 3.91 +/- 0.84 22.661% * 28.3278% (0.38 10.00 2.00 35.11) = 10.567% kept QD1 LEU 123 - HZ PHE 72 6.02 +/- 0.71 1.066% * 0.0150% (0.20 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HZ PHE 72 7.80 +/- 0.96 0.240% * 0.0368% (0.49 1.00 0.02 3.22) = 0.000% QD1 LEU 71 - HZ PHE 72 8.91 +/- 0.87 0.089% * 0.0150% (0.20 1.00 0.02 19.74) = 0.000% QG1 VAL 108 - HZ PHE 72 14.87 +/- 0.44 0.004% * 0.0632% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.01 A, kept. Peak 206 (0.58, 6.71, 127.90 ppm): 7 chemical-shift based assignments, quality = 0.792, support = 2.45, residual support = 18.9: QD2 LEU 63 - HZ PHE 72 3.00 +/- 0.91 78.436% * 31.5297% (0.69 2.08 18.92) = 64.236% kept QD1 LEU 63 - HZ PHE 72 3.90 +/- 0.66 20.505% * 67.1383% (0.98 3.10 18.92) = 35.758% kept QD2 LEU 115 - HZ PHE 72 8.87 +/- 0.81 0.195% * 0.3206% (0.73 0.02 0.02) = 0.002% QD1 LEU 73 - HZ PHE 72 9.67 +/- 0.49 0.131% * 0.4328% (0.98 0.02 38.59) = 0.001% QD1 LEU 104 - HZ PHE 72 8.89 +/- 0.81 0.265% * 0.1980% (0.45 0.02 0.02) = 0.001% QG2 VAL 41 - HZ PHE 72 7.70 +/- 0.50 0.462% * 0.0773% (0.18 0.02 0.02) = 0.001% QD2 LEU 80 - HZ PHE 72 15.84 +/- 0.85 0.007% * 0.3033% (0.69 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.01 A, kept. Peak 207 (0.19, 6.71, 127.90 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 4.44, residual support = 35.1: T QG2 VAL 70 - HZ PHE 72 3.52 +/- 0.61 100.000% *100.0000% (0.90 10.00 4.44 35.11) = 100.000% kept Distance limit 4.28 A violated in 0 structures by 0.03 A, kept. Peak 208 (10.56, 7.75, 128.42 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 1.88, residual support = 66.0: O HE1 TRP 87 - HD1 TRP 87 2.64 +/- 0.00 100.000% *100.0000% (0.98 1.88 66.02) = 100.000% kept Distance limit 3.28 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 = 66.0: O HE1 TRP 87 - HZ2 TRP 87 2.85 +/- 0.00 99.999% * 99.9133% (0.98 1.00 66.02) = 100.000% kept HE1 TRP 87 - HN ILE 56 18.33 +/- 0.62 0.001% * 0.0867% (0.04 0.02 0.02) = 0.000% Distance limit 4.04 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 = 66.0: O T HZ3 TRP 87 - HE3 TRP 87 2.49 +/- 0.00 99.967% * 99.7206% (0.98 10.00 1.00 66.02) = 100.000% kept QD PHE 97 - HE3 TRP 87 9.65 +/- 0.61 0.032% * 0.2030% (1.00 1.00 0.02 0.02) = 0.000% HE3 TRP 49 - HE3 TRP 87 23.30 +/- 0.52 0.000% * 0.0764% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.89 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 = 66.0: O HZ2 TRP 87 - HH2 TRP 87 2.52 +/- 0.00 99.883% * 95.7740% (0.99 1.00 66.02) = 99.998% kept HD21 ASN 28 - HH2 TRP 87 8.29 +/- 0.98 0.108% * 1.8943% (0.98 0.02 0.02) = 0.002% QE PHE 60 - HH2 TRP 87 13.09 +/- 2.07 0.008% * 0.9407% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HH2 TRP 87 18.88 +/- 0.65 0.001% * 0.7945% (0.41 0.02 0.02) = 0.000% HN ILE 56 - HH2 TRP 87 21.07 +/- 0.66 0.000% * 0.5965% (0.31 0.02 0.02) = 0.000% Distance limit 3.20 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 = 66.0: O HH2 TRP 87 - HZ2 TRP 87 2.52 +/- 0.00 98.934% * 97.3925% (0.90 1.00 66.02) = 100.000% kept HN PHE 59 - HN ILE 56 5.45 +/- 0.40 1.063% * 0.0262% (0.01 0.02 17.80) = 0.000% HN HIS 122 - HZ2 TRP 87 19.10 +/- 0.64 0.001% * 1.8141% (0.84 0.02 0.02) = 0.000% HN PHE 59 - HZ2 TRP 87 19.56 +/- 0.54 0.000% * 0.6039% (0.28 0.02 0.02) = 0.000% HN HIS 122 - HN ILE 56 16.53 +/- 0.31 0.001% * 0.0787% (0.04 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 56 21.07 +/- 0.66 0.000% * 0.0845% (0.04 0.02 0.02) = 0.000% Distance limit 3.18 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 = 6.25: HZ2 TRP 27 - HZ2 TRP 87 1.95 +/- 0.04 99.999% * 99.3931% (0.87 0.75 6.25) = 100.000% kept HZ PHE 72 - HZ2 TRP 87 16.19 +/- 0.70 0.000% * 0.4715% (0.15 0.02 0.02) = 0.000% HZ2 TRP 27 - HN ILE 56 19.50 +/- 0.64 0.000% * 0.1150% (0.04 0.02 0.02) = 0.000% HZ PHE 72 - HN ILE 56 14.85 +/- 0.62 0.001% * 0.0205% (0.01 0.02 0.02) = 0.000% Distance limit 3.82 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 = 0.565, support = 0.0199, residual support = 0.0199: HD21 ASN 35 - HZ3 TRP 87 11.27 +/- 1.33 62.347% * 11.6802% (0.53 0.02 0.02) = 60.761% kept QE PHE 95 - HZ3 TRP 87 13.64 +/- 0.40 20.567% * 10.8062% (0.49 0.02 0.02) = 18.544% kept HN THR 23 - HZ3 TRP 87 15.90 +/- 0.73 8.414% * 11.6802% (0.53 0.02 0.02) = 8.200% kept HD2 HIS 22 - HZ3 TRP 87 18.50 +/- 0.81 3.420% * 20.4937% (0.92 0.02 0.02) = 5.849% kept HN LEU 67 - HZ3 TRP 87 19.91 +/- 0.51 2.108% * 19.9101% (0.90 0.02 0.02) = 3.502% kept HD1 TRP 49 - HZ3 TRP 87 21.20 +/- 0.28 1.449% * 22.0041% (0.99 0.02 0.02) = 2.660% kept QD PHE 55 - HZ3 TRP 87 20.59 +/- 0.68 1.695% * 3.4254% (0.15 0.02 0.02) = 0.484% Distance limit 3.34 A violated in 20 structures by 7.00 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 = 22.4: HN ASP- 86 - HD1 TRP 87 4.10 +/- 0.09 99.802% * 97.7164% (0.38 3.73 22.41) = 99.998% kept HN GLU- 29 - HD1 TRP 87 13.27 +/- 0.29 0.088% * 1.1181% (0.80 0.02 0.02) = 0.001% HN GLN 30 - HD1 TRP 87 13.08 +/- 0.33 0.097% * 0.4310% (0.31 0.02 0.02) = 0.000% HN VAL 18 - HD1 TRP 87 18.27 +/- 0.53 0.013% * 0.7346% (0.53 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.01 A, kept. Peak 216 (-0.01, 7.23, 124.80 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.75, residual support = 2.15: QD1 LEU 31 - HH2 TRP 87 3.73 +/- 0.48 100.000% *100.0000% (0.80 0.75 2.15) = 100.000% kept Distance limit 4.36 A violated in 0 structures by 0.01 A, kept. Peak 217 (0.56, 7.23, 124.80 ppm): 8 chemical-shift based assignments, quality = 0.524, support = 0.747, residual support = 1.48: QD2 LEU 98 - HH2 TRP 87 4.23 +/- 0.45 88.778% * 79.6694% (0.53 1.00 0.75 1.48) = 99.650% kept QG2 VAL 41 - HH2 TRP 87 7.14 +/- 0.65 4.659% * 2.9322% (0.73 1.00 0.02 0.02) = 0.192% QD1 LEU 73 - HH2 TRP 87 7.14 +/- 0.48 4.709% * 1.8104% (0.45 1.00 0.02 0.02) = 0.120% QD1 LEU 80 - HH2 TRP 87 10.33 +/- 1.07 0.633% * 2.1245% (0.53 1.00 0.02 0.02) = 0.019% QD2 LEU 80 - HH2 TRP 87 9.27 +/- 0.81 1.014% * 0.6231% (0.15 1.00 0.02 0.02) = 0.009% QD2 LEU 63 - HH2 TRP 87 14.34 +/- 0.91 0.066% * 3.9581% (0.98 1.00 0.02 0.02) = 0.004% QD1 LEU 63 - HH2 TRP 87 12.98 +/- 0.55 0.115% * 1.8104% (0.45 1.00 0.02 0.02) = 0.003% T QD2 LEU 115 - HH2 TRP 87 16.86 +/- 0.42 0.024% * 7.0719% (0.18 10.00 0.02 0.02) = 0.002% Distance limit 4.22 A violated in 0 structures by 0.16 A, kept. Peak 218 (0.72, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 0.75, residual support = 1.48: QD1 LEU 98 - HH2 TRP 87 3.72 +/- 0.44 99.570% * 94.3481% (0.76 0.75 1.48) = 99.991% kept QD2 LEU 104 - HH2 TRP 87 10.33 +/- 0.60 0.271% * 2.3906% (0.73 0.02 0.02) = 0.007% QD1 ILE 19 - HH2 TRP 87 12.70 +/- 0.60 0.075% * 1.8639% (0.57 0.02 0.02) = 0.001% QG2 THR 46 - HH2 TRP 87 13.81 +/- 0.39 0.047% * 0.8209% (0.25 0.02 0.02) = 0.000% QG2 VAL 18 - HH2 TRP 87 14.26 +/- 0.64 0.037% * 0.5766% (0.18 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.10 A, kept. Peak 220 (3.41, 7.71, 120.66 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.14, residual support = 66.0: O T HB2 TRP 87 - HE3 TRP 87 2.49 +/- 0.02 99.998% * 99.0099% (1.00 10.00 3.14 66.02) = 100.000% kept T HB2 PHE 60 - HE3 TRP 87 15.57 +/- 0.96 0.002% * 0.9901% (1.00 10.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 221 (0.96, 7.71, 120.66 ppm): 7 chemical-shift based assignments, quality = 0.942, support = 0.1, residual support = 0.0199: T QD1 ILE 103 - HE3 TRP 87 3.25 +/- 0.70 95.481% * 87.4103% (0.95 10.00 0.10 0.02) = 99.601% kept QG2 ILE 103 - HE3 TRP 87 5.93 +/- 0.49 4.282% * 7.7843% (0.28 1.00 0.30 0.02) = 0.398% QD2 LEU 40 - HE3 TRP 87 10.15 +/- 0.44 0.175% * 0.3217% (0.18 1.00 0.02 0.02) = 0.001% QD2 LEU 71 - HE3 TRP 87 15.13 +/- 0.52 0.017% * 1.5935% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HE3 TRP 87 16.12 +/- 0.51 0.011% * 1.8371% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HE3 TRP 87 15.80 +/- 0.33 0.013% * 0.6895% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HE3 TRP 87 14.96 +/- 0.77 0.022% * 0.3636% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 1 structures by 0.08 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 = 4.14, residual support = 66.0: HA TRP 87 - HD1 TRP 87 4.49 +/- 0.03 99.913% * 99.0854% (0.80 4.14 66.02) = 100.000% kept HA PHE 59 - HD1 TRP 87 18.14 +/- 0.44 0.023% * 0.5767% (0.97 0.02 0.02) = 0.000% HA LYS+ 99 - HD1 TRP 87 15.63 +/- 0.23 0.057% * 0.0922% (0.15 0.02 0.02) = 0.000% HA ASP- 113 - HD1 TRP 87 22.02 +/- 0.32 0.007% * 0.2457% (0.41 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.26 A, kept. Peak 223 (3.79, 7.75, 128.42 ppm): 5 chemical-shift based assignments, quality = 0.41, support = 0.02, residual support = 3.17: T HA VAL 83 - HD1 TRP 87 4.65 +/- 0.06 98.299% * 18.9829% (0.41 10.00 0.02 3.22) = 98.422% kept T HA VAL 24 - HD1 TRP 87 9.28 +/- 0.36 1.617% * 17.3298% (0.38 10.00 0.02 0.02) = 1.478% kept T HA LYS+ 38 - HD1 TRP 87 18.32 +/- 0.48 0.027% * 41.4107% (0.90 10.00 0.02 0.02) = 0.059% T HA GLU- 100 - HD1 TRP 87 17.43 +/- 0.37 0.036% * 20.7015% (0.45 10.00 0.02 0.02) = 0.039% HD2 PRO 58 - HD1 TRP 87 19.05 +/- 0.68 0.022% * 1.5751% (0.34 1.00 0.02 0.02) = 0.002% Distance limit 3.97 A violated in 17 structures by 0.67 A, eliminated. Peak unassigned. Peak 224 (3.41, 7.75, 128.42 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.95, residual support = 66.0: O HB2 TRP 87 - HD1 TRP 87 3.86 +/- 0.01 99.958% * 95.1832% (1.00 1.00 3.95 66.02) = 99.998% kept T HB2 PHE 60 - HD1 TRP 87 14.21 +/- 0.65 0.042% * 4.8168% (1.00 10.00 0.02 0.02) = 0.002% Distance limit 4.16 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 = 22.4: T HB2 ASP- 86 - HD1 TRP 87 3.26 +/- 0.15 99.930% * 98.2033% (1.00 10.00 3.60 22.41) = 100.000% kept T HB2 ASN 28 - HD1 TRP 87 12.76 +/- 0.42 0.029% * 0.8221% (0.84 10.00 0.02 0.02) = 0.000% T HB2 ASN 35 - HD1 TRP 87 15.48 +/- 0.54 0.009% * 0.7881% (0.80 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD1 TRP 87 13.16 +/- 0.18 0.024% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HD1 TRP 87 17.01 +/- 0.98 0.006% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HD1 TRP 87 20.86 +/- 1.22 0.002% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.61 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 = 3.48, residual support = 66.0: O HB3 TRP 87 - HD1 TRP 87 2.75 +/- 0.02 99.781% * 95.8641% (0.25 3.48 66.02) = 99.997% kept HG3 MET 96 - HD1 TRP 87 7.68 +/- 0.36 0.218% * 1.2499% (0.57 0.02 0.02) = 0.003% HG2 GLU- 36 - HD1 TRP 87 20.76 +/- 0.61 0.001% * 1.7678% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HD1 TRP 87 20.58 +/- 0.73 0.001% * 0.4369% (0.20 0.02 0.02) = 0.000% HG3 GLN 116 - HD1 TRP 87 22.59 +/- 0.42 0.000% * 0.6814% (0.31 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.86, support = 1.91, residual support = 5.38: T QG2 VAL 83 - HD1 TRP 87 3.19 +/- 0.23 44.214% * 87.2482% (0.90 10.00 1.66 3.22) = 85.343% kept QD1 ILE 89 - HD1 TRP 87 3.09 +/- 0.36 52.471% * 12.6254% (0.65 1.00 3.34 18.00) = 14.656% kept QG2 VAL 43 - HD1 TRP 87 5.03 +/- 0.37 3.133% * 0.0158% (0.14 1.00 0.02 0.02) = 0.001% QD2 LEU 31 - HD1 TRP 87 8.12 +/- 0.49 0.182% * 0.1106% (0.95 1.00 0.02 2.15) = 0.000% Distance limit 3.20 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 = 0.942, support = 0.75, residual support = 17.7: T QG2 ILE 89 - HD1 TRP 87 4.26 +/- 0.07 80.178% * 92.8034% (0.95 10.00 0.75 18.00) = 98.143% kept QG1 VAL 83 - HD1 TRP 87 5.41 +/- 0.24 19.766% * 7.1239% (0.73 1.00 0.75 3.22) = 1.857% kept QD1 LEU 104 - HD1 TRP 87 14.57 +/- 0.79 0.055% * 0.0727% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.28 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 = 0.524, support = 0.0198, residual support = 0.96: QD2 LEU 98 - HZ2 TRP 87 5.11 +/- 0.42 50.739% * 12.6544% (0.53 0.02 1.48) = 64.251% kept QD1 LEU 73 - HZ2 TRP 87 6.47 +/- 0.49 12.721% * 10.7834% (0.45 0.02 0.02) = 13.727% kept QG2 VAL 41 - HZ2 TRP 87 7.23 +/- 0.63 6.985% * 17.4655% (0.73 0.02 0.02) = 12.208% kept QD1 LEU 80 - HZ2 TRP 87 8.27 +/- 1.06 4.704% * 12.6544% (0.53 0.02 0.02) = 5.957% kept QD2 LEU 80 - HZ2 TRP 87 7.20 +/- 0.80 8.118% * 3.7111% (0.15 0.02 0.02) = 3.015% kept QD2 LEU 115 - HN ILE 56 6.44 +/- 0.50 13.794% * 0.1828% (0.01 0.02 0.02) = 0.252% QD2 LEU 63 - HZ2 TRP 87 14.59 +/- 0.88 0.094% * 23.5760% (0.98 0.02 0.02) = 0.221% QD1 LEU 63 - HZ2 TRP 87 13.01 +/- 0.56 0.182% * 10.7834% (0.45 0.02 0.02) = 0.196% QD1 LEU 63 - HN ILE 56 9.04 +/- 0.53 1.725% * 0.4680% (0.02 0.02 0.02) = 0.081% QD2 LEU 63 - HN ILE 56 10.91 +/- 0.76 0.588% * 1.0232% (0.04 0.02 0.02) = 0.060% QD2 LEU 115 - HZ2 TRP 87 16.75 +/- 0.37 0.040% * 4.2123% (0.18 0.02 0.02) = 0.017% QG2 VAL 41 - HN ILE 56 15.85 +/- 0.58 0.058% * 0.7580% (0.03 0.02 0.02) = 0.004% QD2 LEU 98 - HN ILE 56 15.12 +/- 0.47 0.077% * 0.5492% (0.02 0.02 0.02) = 0.004% QD1 LEU 80 - HN ILE 56 15.87 +/- 1.29 0.063% * 0.5492% (0.02 0.02 0.02) = 0.003% QD1 LEU 73 - HN ILE 56 15.81 +/- 0.56 0.059% * 0.4680% (0.02 0.02 0.02) = 0.003% QD2 LEU 80 - HN ILE 56 16.14 +/- 0.85 0.054% * 0.1611% (0.01 0.02 0.02) = 0.001% Distance limit 4.50 A violated in 1 structures by 0.22 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 230 (0.03, 7.61, 114.70 ppm): 4 chemical-shift based assignments, quality = 0.161, support = 0.735, residual support = 2.1: QD1 LEU 31 - HZ2 TRP 87 3.46 +/- 0.37 78.166% * 92.4210% (0.15 0.75 2.15) = 97.885% kept QG2 VAL 43 - HZ2 TRP 87 4.48 +/- 0.53 21.794% * 7.1612% (0.45 0.02 0.02) = 2.115% kept QG2 VAL 43 - HN ILE 56 12.68 +/- 0.49 0.036% * 0.3108% (0.02 0.02 0.02) = 0.000% QD1 LEU 31 - HN ILE 56 18.46 +/- 0.64 0.004% * 0.1070% (0.01 0.02 0.02) = 0.000% Distance limit 4.20 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 = 0.708, support = 1.81, residual support = 64.7: HA TRP 49 - HE3 TRP 49 4.71 +/- 0.07 83.860% * 53.7078% (0.69 1.89 73.02) = 87.940% kept HA CYS 50 - HE3 TRP 49 6.36 +/- 0.24 14.052% * 43.8619% (0.87 1.22 3.93) = 12.034% kept HA ALA 47 - HE3 TRP 49 8.94 +/- 0.03 1.805% * 0.6337% (0.76 0.02 16.97) = 0.022% HA1 GLY 109 - HE3 TRP 49 13.09 +/- 0.98 0.202% * 0.6926% (0.84 0.02 0.02) = 0.003% HA VAL 108 - HE3 TRP 49 15.38 +/- 0.72 0.072% * 0.5364% (0.65 0.02 0.02) = 0.001% HA CYS 21 - HE3 TRP 49 21.81 +/- 0.55 0.009% * 0.4036% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HE3 TRP 49 30.97 +/- 0.44 0.001% * 0.1641% (0.20 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.15 A, kept. Peak 232 (7.36, 7.11, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 0.02, residual support = 72.9: HD1 TRP 49 - HE3 TRP 49 5.08 +/- 0.00 99.668% * 23.6887% (1.00 0.02 73.02) = 99.859% kept QE PHE 95 - HE3 TRP 49 13.58 +/- 0.67 0.288% * 8.9104% (0.38 0.02 0.02) = 0.108% HD2 HIS 22 - HE3 TRP 49 21.51 +/- 1.83 0.021% * 23.2713% (0.98 0.02 0.02) = 0.020% HN THR 23 - HE3 TRP 49 21.75 +/- 0.66 0.017% * 9.7604% (0.41 0.02 0.02) = 0.007% HN LEU 67 - HE3 TRP 49 26.34 +/- 0.48 0.005% * 19.0107% (0.80 0.02 0.02) = 0.004% HD21 ASN 35 - HE3 TRP 49 33.69 +/- 1.12 0.001% * 15.3585% (0.65 0.02 0.02) = 0.001% Distance limit 3.72 A violated in 20 structures by 1.37 A, eliminated. Peak unassigned. Peak 233 (7.34, 7.18, 125.21 ppm): 8 chemical-shift based assignments, quality = 0.802, support = 0.02, residual support = 66.7: HD1 TRP 49 - HH2 TRP 49 6.66 +/- 0.00 83.678% * 16.7579% (0.84 0.02 73.02) = 91.374% kept QD PHE 55 - HH2 TRP 49 9.30 +/- 1.05 13.824% * 6.8436% (0.34 0.02 0.02) = 6.165% kept QE PHE 95 - HH2 TRP 49 12.29 +/- 0.88 2.298% * 15.3326% (0.76 0.02 0.02) = 2.296% kept HN THR 23 - HH2 TRP 49 22.71 +/- 0.51 0.054% * 16.0651% (0.80 0.02 0.02) = 0.057% HD2 HIS 22 - HH2 TRP 49 22.93 +/- 1.81 0.059% * 13.7814% (0.69 0.02 0.02) = 0.053% HN LEU 67 - HH2 TRP 49 25.74 +/- 0.66 0.025% * 20.0629% (1.00 0.02 0.02) = 0.033% HE3 TRP 27 - HH2 TRP 49 22.58 +/- 0.38 0.055% * 5.5782% (0.28 0.02 0.02) = 0.020% HD21 ASN 35 - HH2 TRP 49 32.69 +/- 1.18 0.006% * 5.5782% (0.28 0.02 0.02) = 0.002% Distance limit 3.63 A violated in 20 structures by 2.83 A, eliminated. Peak unassigned. Peak 234 (4.57, 7.35, 128.88 ppm): 7 chemical-shift based assignments, quality = 0.78, support = 3.36, residual support = 33.3: HA CYS 50 - HD1 TRP 49 3.82 +/- 0.12 39.065% * 37.7313% (0.87 2.93 3.93) = 45.453% kept HA TRP 49 - HD1 TRP 49 4.05 +/- 0.06 27.190% * 47.2571% (0.69 4.64 73.02) = 39.623% kept HA ALA 47 - HD1 TRP 49 3.91 +/- 0.07 33.680% * 14.3691% (0.76 1.27 16.97) = 14.924% kept HA1 GLY 109 - HD1 TRP 49 12.30 +/- 0.77 0.038% * 0.2476% (0.84 0.02 0.02) = 0.000% HA VAL 108 - HD1 TRP 49 13.32 +/- 0.53 0.022% * 0.1918% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HD1 TRP 49 17.13 +/- 0.54 0.005% * 0.1443% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HD1 TRP 49 27.27 +/- 0.39 0.000% * 0.0587% (0.20 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 239 (9.86, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 3.87, residual support = 73.5: HN PHE 95 - QD PHE 95 3.57 +/- 0.15 100.000% *100.0000% (0.61 3.87 73.54) = 100.000% kept Distance limit 4.07 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 1.89 +/- 0.14 100.000% *100.0000% (0.98 10.00 3.44 73.54) = 100.000% kept Distance limit 4.11 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 = 4.67: HA ASP- 44 - QD PHE 95 2.57 +/- 0.39 99.916% * 93.1915% (0.90 2.00 4.67) = 99.999% kept HA ILE 103 - QD PHE 95 10.77 +/- 0.17 0.025% * 0.7546% (0.73 0.02 0.02) = 0.000% HB THR 77 - QD PHE 95 11.18 +/- 0.55 0.020% * 0.8679% (0.84 0.02 0.02) = 0.000% HA SER 85 - QD PHE 95 13.39 +/- 0.33 0.007% * 0.8679% (0.84 0.02 0.02) = 0.000% HA LEU 104 - QD PHE 95 12.03 +/- 0.27 0.014% * 0.2889% (0.28 0.02 0.02) = 0.000% HA ASP- 86 - QD PHE 95 14.49 +/- 0.21 0.004% * 0.7546% (0.73 0.02 0.02) = 0.000% HA1 GLY 51 - QD PHE 95 13.13 +/- 0.33 0.008% * 0.2056% (0.20 0.02 0.02) = 0.000% HA GLU- 79 - QD PHE 95 15.66 +/- 0.45 0.003% * 0.3545% (0.34 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 95 19.18 +/- 0.89 0.001% * 0.6722% (0.65 0.02 0.02) = 0.000% HA THR 39 - QD PHE 95 16.09 +/- 0.35 0.002% * 0.2889% (0.28 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 95 24.20 +/- 1.35 0.000% * 0.7941% (0.76 0.02 0.02) = 0.000% HA MET 11 - QD PHE 95 25.58 +/- 2.26 0.000% * 0.9592% (0.92 0.02 0.02) = 0.000% Distance limit 4.05 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 2.41 +/- 0.06 100.000% *100.0000% (0.97 10.00 3.00 73.54) = 100.000% kept Distance limit 3.67 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 2.75 +/- 0.02 99.865% * 99.8712% (0.99 10.00 3.31 73.54) = 100.000% kept HG2 GLN 116 - QD PHE 95 8.32 +/- 0.32 0.135% * 0.1008% (1.00 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - QD PHE 95 20.37 +/- 0.45 0.001% * 0.0280% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 244 (2.40, 7.02, 132.19 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.85, residual support = 45.5: T HB VAL 107 - QD PHE 95 2.20 +/- 0.42 99.507% * 99.7392% (0.92 10.00 3.85 45.53) = 100.000% kept HB3 PHE 45 - QD PHE 95 6.87 +/- 0.46 0.265% * 0.0568% (0.53 1.00 0.02 1.89) = 0.000% QE LYS+ 112 - QD PHE 95 7.10 +/- 0.70 0.225% * 0.0568% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QD PHE 95 14.23 +/- 0.63 0.002% * 0.0568% (0.53 1.00 0.02 0.02) = 0.000% QG GLN 32 - QD PHE 95 17.68 +/- 0.83 0.001% * 0.0902% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.778, support = 0.713, residual support = 4.27: HB3 ASP- 44 - QD PHE 95 3.26 +/- 1.15 78.803% * 40.0303% (0.76 0.75 4.67) = 90.658% kept HB3 PRO 93 - QD PHE 95 5.00 +/- 0.50 14.992% * 16.5640% (1.00 0.24 0.02) = 7.137% kept HB2 LEU 63 - QD PHE 95 6.58 +/- 0.29 2.191% * 33.8849% (0.65 0.75 1.83) = 2.134% kept HB VAL 42 - QD PHE 95 7.09 +/- 0.53 2.066% * 0.4311% (0.31 0.02 1.49) = 0.026% HG3 LYS+ 106 - QD PHE 95 8.57 +/- 0.26 0.449% * 0.8472% (0.61 0.02 0.02) = 0.011% QB ALA 84 - QD PHE 95 9.42 +/- 0.26 0.240% * 1.3937% (1.00 0.02 0.02) = 0.010% HG LEU 98 - QD PHE 95 9.57 +/- 0.57 0.238% * 1.3480% (0.97 0.02 0.02) = 0.009% HG2 LYS+ 111 - QD PHE 95 8.73 +/- 0.31 0.390% * 0.4311% (0.31 0.02 0.02) = 0.005% HB2 LYS+ 112 - QD PHE 95 9.40 +/- 0.30 0.240% * 0.6799% (0.49 0.02 0.02) = 0.005% HB3 LEU 73 - QD PHE 95 9.63 +/- 1.02 0.249% * 0.5242% (0.38 0.02 0.02) = 0.004% QB ALA 124 - QD PHE 95 13.76 +/- 0.74 0.029% * 1.2527% (0.90 0.02 0.02) = 0.001% HB3 LEU 80 - QD PHE 95 12.44 +/- 1.09 0.047% * 0.7349% (0.53 0.02 0.02) = 0.001% HG3 LYS+ 65 - QD PHE 95 12.64 +/- 0.86 0.041% * 0.4311% (0.31 0.02 0.02) = 0.001% HB2 LEU 31 - QD PHE 95 15.50 +/- 0.57 0.011% * 0.5242% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 95 16.56 +/- 0.82 0.008% * 0.5742% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD PHE 95 17.45 +/- 0.63 0.006% * 0.3483% (0.25 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.05 A, kept. Peak 246 (1.15, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.86, residual support = 45.5: T QG2 VAL 107 - QD PHE 95 2.03 +/- 0.22 99.979% * 99.7831% (0.99 10.00 3.86 45.53) = 100.000% kept HG13 ILE 103 - QD PHE 95 9.45 +/- 0.26 0.012% * 0.0806% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD PHE 95 10.88 +/- 0.57 0.006% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD PHE 95 11.62 +/- 0.48 0.003% * 0.0873% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.98, support = 0.74, residual support = 5.89: T QD2 LEU 115 - QD PHE 95 4.21 +/- 0.24 46.067% * 88.2465% (0.99 10.00 0.71 6.40) = 88.751% kept QD1 LEU 63 - QD PHE 95 4.21 +/- 0.35 47.204% * 10.9027% (0.90 1.00 0.97 1.83) = 11.236% kept QD2 LEU 63 - QD PHE 95 6.09 +/- 0.61 5.869% * 0.0773% (0.31 1.00 0.02 1.83) = 0.010% QD1 LEU 73 - QD PHE 95 9.24 +/- 0.51 0.427% * 0.2246% (0.90 1.00 0.02 0.02) = 0.002% QD1 LEU 104 - QD PHE 95 10.52 +/- 0.48 0.190% * 0.2092% (0.84 1.00 0.02 0.02) = 0.001% QD2 LEU 80 - QD PHE 95 11.15 +/- 0.69 0.140% * 0.2455% (0.98 1.00 0.02 0.02) = 0.001% QG1 VAL 83 - QD PHE 95 11.75 +/- 0.50 0.102% * 0.0940% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 248 (0.38, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 0.75, residual support = 1.49: T QG1 VAL 42 - QD PHE 95 4.29 +/- 0.36 93.590% * 96.6236% (0.65 10.00 0.75 1.49) = 99.947% kept T QB ALA 47 - QD PHE 95 9.01 +/- 0.45 1.300% * 3.0439% (0.76 10.00 0.02 0.02) = 0.044% QB ALA 64 - QD PHE 95 7.87 +/- 0.34 2.769% * 0.2096% (0.53 1.00 0.02 0.02) = 0.006% HG2 LYS+ 112 - QD PHE 95 8.47 +/- 1.14 2.342% * 0.1229% (0.31 1.00 0.02 0.02) = 0.003% Distance limit 3.93 A violated in 4 structures by 0.41 A, kept. Peak 249 (3.70, 6.83, 120.22 ppm): 7 chemical-shift based assignments, quality = 0.724, support = 3.25, residual support = 12.0: HA ILE 119 - HD2 HIS 122 2.14 +/- 0.17 98.882% * 49.4524% (0.73 3.24 12.11) = 98.883% kept HA THR 118 - HD2 HIS 122 4.62 +/- 0.25 1.114% * 49.6011% (0.57 4.16 2.36) = 1.117% kept HD3 PRO 58 - HD2 HIS 122 12.64 +/- 0.33 0.002% * 0.1299% (0.31 0.02 0.02) = 0.000% HA2 GLY 109 - HD2 HIS 122 15.05 +/- 0.34 0.001% * 0.1171% (0.28 0.02 0.02) = 0.000% HA VAL 75 - HD2 HIS 122 18.31 +/- 0.38 0.000% * 0.2383% (0.57 0.02 0.02) = 0.000% HA ALA 84 - HD2 HIS 122 18.62 +/- 0.30 0.000% * 0.1887% (0.45 0.02 0.02) = 0.000% HB2 TRP 49 - HD2 HIS 122 24.84 +/- 0.46 0.000% * 0.2723% (0.65 0.02 0.02) = 0.000% Distance limit 4.14 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 = 3.48, residual support = 68.6: O T HB2 HIS 122 - HD2 HIS 122 3.86 +/- 0.24 99.819% * 99.7225% (0.49 10.00 3.48 68.56) = 100.000% kept HA LYS+ 112 - HD2 HIS 122 11.40 +/- 0.35 0.161% * 0.1566% (0.76 1.00 0.02 0.02) = 0.000% HB THR 46 - HD2 HIS 122 16.33 +/- 0.50 0.018% * 0.0511% (0.25 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HD2 HIS 122 25.44 +/- 0.58 0.001% * 0.0699% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.22 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 = 0.962, support = 4.01, residual support = 68.4: O T HB3 HIS 122 - HD2 HIS 122 2.90 +/- 0.25 93.244% * 85.7122% (0.97 10.00 4.00 68.56) = 98.813% kept QE LYS+ 121 - HD2 HIS 122 5.89 +/- 1.34 6.755% * 14.2177% (0.69 1.00 4.66 52.03) = 1.187% kept HG2 GLN 30 - HD2 HIS 122 19.79 +/- 0.62 0.001% * 0.0198% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 HIS 122 24.46 +/- 0.65 0.000% * 0.0503% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.349, support = 0.0196, residual support = 0.0196: HB3 ASP- 105 - HD2 HIS 122 4.73 +/- 0.46 96.009% * 4.4223% (0.34 0.02 0.02) = 93.292% kept QB LYS+ 106 - HD2 HIS 122 8.77 +/- 0.27 2.564% * 8.3868% (0.65 0.02 0.02) = 4.726% kept HB ILE 56 - HD2 HIS 122 13.33 +/- 0.50 0.222% * 12.7077% (0.98 0.02 0.02) = 0.619% HB3 PRO 58 - HD2 HIS 122 13.41 +/- 0.61 0.214% * 7.8633% (0.61 0.02 0.02) = 0.369% HG3 PRO 68 - HD2 HIS 122 12.97 +/- 1.99 0.477% * 3.2327% (0.25 0.02 0.02) = 0.339% HB ILE 103 - HD2 HIS 122 12.39 +/- 0.41 0.319% * 3.6046% (0.28 0.02 0.02) = 0.253% HB3 LYS+ 38 - HD2 HIS 122 17.22 +/- 0.52 0.047% * 12.9357% (1.00 0.02 0.02) = 0.133% HB3 GLN 30 - HD2 HIS 122 17.92 +/- 0.50 0.039% * 11.9677% (0.92 0.02 0.02) = 0.102% HB2 MET 92 - HD2 HIS 122 18.62 +/- 0.42 0.029% * 10.3811% (0.80 0.02 0.02) = 0.067% QB LYS+ 33 - HD2 HIS 122 17.93 +/- 0.63 0.039% * 5.8124% (0.45 0.02 0.02) = 0.050% HB3 GLN 90 - HD2 HIS 122 21.67 +/- 0.52 0.012% * 6.8209% (0.53 0.02 0.02) = 0.018% HG2 ARG+ 54 - HD2 HIS 122 19.80 +/- 0.72 0.021% * 4.0014% (0.31 0.02 0.02) = 0.018% QB LYS+ 81 - HD2 HIS 122 22.81 +/- 0.31 0.009% * 7.8633% (0.61 0.02 0.02) = 0.015% Distance limit 4.18 A violated in 9 structures by 0.56 A, eliminated. Peak unassigned. Peak 253 (1.67, 6.83, 120.22 ppm): 11 chemical-shift based assignments, quality = 0.915, support = 5.81, residual support = 51.6: HB2 LYS+ 121 - HD2 HIS 122 3.89 +/- 0.35 95.046% * 68.9788% (0.92 5.83 52.03) = 97.951% kept HB2 LEU 123 - HD2 HIS 122 6.70 +/- 0.54 4.619% * 29.6739% (0.53 4.40 31.54) = 2.048% kept QD LYS+ 65 - HD2 HIS 122 13.52 +/- 0.79 0.063% * 0.2423% (0.95 0.02 0.02) = 0.000% QD LYS+ 102 - HD2 HIS 122 14.09 +/- 0.92 0.049% * 0.1958% (0.76 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 HIS 122 14.26 +/- 0.90 0.050% * 0.0961% (0.38 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 HIS 122 17.38 +/- 0.53 0.014% * 0.2556% (1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 HIS 122 15.87 +/- 0.45 0.023% * 0.1450% (0.57 0.02 0.02) = 0.000% QB ALA 57 - HD2 HIS 122 12.88 +/- 0.41 0.084% * 0.0395% (0.15 0.02 0.02) = 0.000% HD2 LYS+ 111 - HD2 HIS 122 15.10 +/- 0.74 0.032% * 0.0712% (0.28 0.02 0.02) = 0.000% HB VAL 83 - HD2 HIS 122 20.50 +/- 0.58 0.005% * 0.2511% (0.98 0.02 0.02) = 0.000% HB3 MET 92 - HD2 HIS 122 17.11 +/- 0.52 0.015% * 0.0507% (0.20 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.04 A, kept. Peak 254 (1.53, 6.83, 120.22 ppm): 9 chemical-shift based assignments, quality = 0.866, support = 4.93, residual support = 52.0: HB3 LYS+ 121 - HD2 HIS 122 4.51 +/- 0.66 58.937% * 71.7416% (1.00 4.84 52.03) = 79.927% kept HD2 LYS+ 121 - HD2 HIS 122 4.84 +/- 1.46 39.418% * 26.9280% (0.34 5.31 52.03) = 20.065% kept HG LEU 104 - HD2 HIS 122 8.43 +/- 0.58 1.073% * 0.2965% (1.00 0.02 0.02) = 0.006% QD LYS+ 66 - HD2 HIS 122 10.16 +/- 0.73 0.351% * 0.2158% (0.73 0.02 0.02) = 0.001% HB3 LYS+ 111 - HD2 HIS 122 12.25 +/- 0.34 0.102% * 0.2868% (0.97 0.02 0.02) = 0.001% HD3 LYS+ 74 - HD2 HIS 122 15.04 +/- 0.76 0.036% * 0.2811% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD2 HIS 122 13.56 +/- 0.64 0.064% * 0.0826% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HD2 HIS 122 19.14 +/- 1.63 0.008% * 0.1014% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HD2 HIS 122 18.22 +/- 0.42 0.010% * 0.0662% (0.22 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.04 A, kept. Peak 255 (0.98, 6.83, 120.22 ppm): 8 chemical-shift based assignments, quality = 0.184, support = 3.04, residual support = 11.9: QG2 ILE 119 - HD2 HIS 122 4.30 +/- 0.10 67.314% * 72.5629% (0.18 1.00 3.09 12.11) = 98.255% kept QD1 LEU 67 - HD2 HIS 122 6.51 +/- 2.46 22.766% * 2.6732% (1.00 1.00 0.02 0.40) = 1.224% kept QD2 LEU 40 - HD2 HIS 122 6.13 +/- 0.35 8.461% * 2.6791% (1.00 1.00 0.02 0.36) = 0.456% QG2 ILE 103 - HD2 HIS 122 8.86 +/- 0.39 0.950% * 2.5856% (0.97 1.00 0.02 0.02) = 0.049% QD1 ILE 103 - HD2 HIS 122 10.72 +/- 0.84 0.366% * 0.8269% (0.31 1.00 0.02 0.02) = 0.006% T HB VAL 75 - HD2 HIS 122 16.86 +/- 0.83 0.020% * 15.1681% (0.57 10.00 0.02 0.02) = 0.006% QD2 LEU 71 - HD2 HIS 122 12.88 +/- 0.52 0.096% * 1.1014% (0.41 1.00 0.02 0.02) = 0.002% HG3 LYS+ 74 - HD2 HIS 122 16.03 +/- 1.06 0.026% * 2.4027% (0.90 1.00 0.02 0.02) = 0.001% Distance limit 4.11 A violated in 0 structures by 0.07 A, kept. Peak 257 (0.84, 6.83, 120.22 ppm): 6 chemical-shift based assignments, quality = 0.486, support = 4.61, residual support = 31.5: QD1 LEU 123 - HD2 HIS 122 4.26 +/- 0.36 85.404% * 53.3890% (0.49 4.65 31.54) = 95.132% kept QD2 LEU 123 - HD2 HIS 122 6.83 +/- 0.39 5.043% * 45.7621% (0.49 3.98 31.54) = 4.815% kept HB3 LEU 104 - HD2 HIS 122 7.08 +/- 0.55 4.912% * 0.3944% (0.84 0.02 0.02) = 0.040% QG1 VAL 70 - HD2 HIS 122 7.18 +/- 0.42 4.299% * 0.1313% (0.28 0.02 0.02) = 0.012% QD1 LEU 71 - HD2 HIS 122 13.22 +/- 0.75 0.111% * 0.2298% (0.49 0.02 0.02) = 0.001% QG1 VAL 18 - HD2 HIS 122 11.90 +/- 0.92 0.230% * 0.0934% (0.20 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.12 A, kept. Peak 258 (0.24, 6.83, 120.22 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.985, residual support = 2.36: T QG2 THR 118 - HD2 HIS 122 2.90 +/- 0.35 100.000% *100.0000% (0.69 10.00 0.98 2.36) = 100.000% kept Distance limit 2.97 A violated in 0 structures by 0.08 A, kept. 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 = 1.13, residual support = 9.2: HB3 LEU 73 - HE3 TRP 27 3.70 +/- 0.59 87.799% * 84.7357% (0.94 1.13 9.20) = 99.938% kept HG3 LYS+ 65 - HN LEU 67 6.33 +/- 0.58 4.905% * 0.2410% (0.15 0.02 0.02) = 0.016% HB2 LEU 80 - HE3 TRP 27 7.43 +/- 0.75 2.557% * 0.2767% (0.17 0.02 8.90) = 0.010% HB3 LYS+ 74 - HE3 TRP 27 7.69 +/- 0.26 1.408% * 0.4877% (0.31 0.02 0.02) = 0.009% HG3 LYS+ 33 - HE3 TRP 27 10.17 +/- 1.09 0.394% * 1.5766% (0.99 0.02 0.02) = 0.008% HB VAL 42 - HE3 TRP 27 10.14 +/- 0.56 0.250% * 1.5488% (0.97 0.02 0.02) = 0.005% QB LEU 98 - HE3 TRP 27 9.33 +/- 0.45 0.423% * 0.8946% (0.56 0.02 0.02) = 0.005% HB VAL 42 - HN LEU 67 8.02 +/- 0.34 1.106% * 0.2410% (0.15 0.02 0.02) = 0.004% QB ALA 84 - HE3 TRP 27 9.35 +/- 0.47 0.480% * 0.3127% (0.20 0.02 0.02) = 0.002% HG LEU 98 - HE3 TRP 27 10.14 +/- 0.87 0.293% * 0.2138% (0.13 0.02 0.02) = 0.001% QB ALA 12 - HE3 TRP 27 16.15 +/- 2.41 0.043% * 1.3198% (0.83 0.02 0.02) = 0.001% HG3 LYS+ 106 - HE3 TRP 27 15.80 +/- 0.43 0.018% * 1.2076% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 102 - HE3 TRP 27 17.40 +/- 0.97 0.011% * 1.4586% (0.91 0.02 0.02) = 0.000% HG3 LYS+ 65 - HE3 TRP 27 17.69 +/- 1.05 0.010% * 1.5488% (0.97 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 67 13.32 +/- 0.33 0.056% * 0.2326% (0.15 0.02 0.02) = 0.000% HB3 PRO 93 - HE3 TRP 27 15.40 +/- 0.47 0.022% * 0.3518% (0.22 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 67 13.52 +/- 0.56 0.048% * 0.1392% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 67 16.31 +/- 1.21 0.016% * 0.2453% (0.15 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 67 15.90 +/- 1.10 0.019% * 0.2054% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 67 13.63 +/- 0.45 0.047% * 0.0759% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 112 - HE3 TRP 27 24.42 +/- 0.36 0.001% * 1.3707% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 67 17.53 +/- 0.36 0.010% * 0.1879% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 67 15.06 +/- 1.53 0.025% * 0.0684% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 67 18.59 +/- 0.54 0.007% * 0.2133% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 121 - HE3 TRP 27 21.12 +/- 1.92 0.003% * 0.4393% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 67 20.39 +/- 0.91 0.004% * 0.2270% (0.14 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 67 15.33 +/- 0.60 0.023% * 0.0333% (0.02 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 67 17.00 +/- 0.38 0.012% * 0.0547% (0.03 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 67 19.53 +/- 0.25 0.005% * 0.0487% (0.03 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 67 22.55 +/- 0.87 0.002% * 0.0431% (0.03 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.01 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 : 130 with multiple volume contributions : 70 eliminated by violation filter : 18 Peaks: selected : 240 without assignment : 32 with assignment : 208 with unique assignment : 155 with multiple assignment : 53 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